This study leverages machine learning to perform high-throughput computational screening of n-hexane cracking initiators.Artificial neural networks are applied to predict the chemical performance of initiators,using s...This study leverages machine learning to perform high-throughput computational screening of n-hexane cracking initiators.Artificial neural networks are applied to predict the chemical performance of initiators,using simulated pyrolysis data as the training dataset.Various feature extraction methods are utilized,and five neural network architectures are developed to predict the co-cracking product distribution based on molecular structures.High-throughput screening of 12946 molecules outside the training dataset identifies the top 10 initiators for each target product—ethylene,propylene,and butadiene.The relative error between predicted and simulated values is less than 7%.Additionally,reaction pathway analysis elucidates the mechanisms by which initiators influence the distribution of cracking products.The proposed framework provides a practical and efficient approach for the rapid identification and evaluation of high-performance cracking initiators.展开更多
The globally increasing concentrations of greenhouse gases in atmosphere after combustion of coal-or petroleum-based fuels give rise to tremendous interest in searching for porous materials to efficiently capture carb...The globally increasing concentrations of greenhouse gases in atmosphere after combustion of coal-or petroleum-based fuels give rise to tremendous interest in searching for porous materials to efficiently capture carbon dioxide(CO_2) and store methane(CH4), where the latter is a kind of clean energy source with abundant reserves and lower CO_2 emission. Hundreds of thousands of porous materials can be enrolled on the candidate list, but how to quickly identify the really promising ones, or even evolve materials(namely, rational design high-performing candidates) based on the large database of present porous materials? In this context, high-throughput computational techniques, which have emerged in the past few years as powerful tools, make the targets of fast evaluation of adsorbents and evolving materials for CO_2 capture and CH_4 storage feasible. This review provides an overview of the recent computational efforts on such related topics and discusses the further development in this field.展开更多
Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is...Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.展开更多
MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, Mat...MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities： a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.展开更多
Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancemen...Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancements in developing high-performance catalysts for acid OER,the current electrocatalysts still rely on iridium-and ruthenium-based materials,urging continuous efforts to discover better performance catalysts as well as reduce the usage of noble metals.Pyrochlore structured oxide is a family of potential high-performance acid OER catalysts with a flexible compositional space to tune the electrochemical capabilities.However,exploring the large composition space of pyrochlore compounds demands an imperative approach to enable efficient screening.Here we present a highthroughput screening pipeline that integrates density functional theory calculations and a transfer learning approach to predict the critical properties of pyrochlore compounds.The high-throughput screening recommends three sets of candidates for potential acid OER applications,totaling 61 candidates from 6912 pyrochlore compounds.In addition to 3d-transition metals,p-block metals are identified as promising dopants to improve the catalytic activity of pyrochlore oxides.This work demonstrates not only an efficient approach for finding suitable pyrochlores towards acid OER but also suggests the great compositional flexibility of pyrochlore compounds to be considered as a new materials platform for a variety of applications.展开更多
Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and catalysis.Due to the chemical flexibilities of perovskite structures,there are multiple elemental combina...Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and catalysis.Due to the chemical flexibilities of perovskite structures,there are multiple elemental combinations of cations A,B’,and B",which leading to tremendous candidates.In this study,we comprehensively screened stable oxide double perovskite A2 B’B"O6 from a pool of 2,018 perovskite candidates using a high-throughput computational approach.By considering a tolerance factor(t)-octahedral factor(μ) phase diagram,138 candidates with Fm 3 m, P21/c,and R3 c phases were selected and systematically studied via first-principles calculations based on density functional theory.The screening procedure finally predicted the existence of 21 stable perovskites,and 14 among them have never been reported.Verification with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%.The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference,balanced electron and hole effective masses,and strong optical absorptions.The newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and photocatalysis.This study provides a route for computational screening of novel perovskites for functional applications.展开更多
Cost effective separation of acetylene(C_2H_2)and ethylene(C_2H_4)is of key importance to obtain essential chemical raw materials for polymer industry.Due to the low compression limit of C_2H_2,there is an urgent dema...Cost effective separation of acetylene(C_2H_2)and ethylene(C_2H_4)is of key importance to obtain essential chemical raw materials for polymer industry.Due to the low compression limit of C_2H_2,there is an urgent demand to develop suitable materials for efficiently separating the two gases under ambient conditions.In this paper,we provided a high-throughput screening strategy to study porous metal-organic frameworks(MOFs)containing open metal sites(OMS)for C_2H_2/C_2H_4 separation,followed by a rational design of novel MOFs in-silico.A set of accurate force fields was established from ab initio calculations to describe the critical role of OMS towards vip molecules.From a large-scale computational screening of 916 experimental Cu-paddlewheel-based MOFs,three materials were identified with excellent separation performance.The structure-performance relationships revealed that the optimal materials should have the largest cavity diameter around 5-10?and pore volume in-between 0.3-1.0 cm^3 g^(-1).Based on the systematic screening study result,three novel MOFs were further designed with the incorporation of fluorine functional group.The results showed that Cu-OMS and the-F group on the aromatic rings close to Cu sites could generate a synergistic effect on the preferential adsorption of C_2H_2 over C_2H_4,leading to a remarkable improvement of C_2H_2 separation performance of the materials.The findings could provide insight for future experimental design and synthesis of high-performance nanostructured materials for C_2H_2/C_2H_4 separation.展开更多
Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due ...Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due to the intra-tumoral heterogeneity and concomitant genetic mutations.Hence,dual inhibition strategies are recommended to increase potency and reduce cytotoxicity.In this study,we have conducted computational high-throughput screening of the ChemBridge library followed by in vitro assays and identified novel selective inhibitors that have a dual impediment of EGFR/HER2 kinase activities.Diversity-based High-throughput Virtual Screening(D-HTVS)was used to screen the whole ChemBridge small molecular library against EGFR and HER2.The atomistic molecular dynamic simulation was conducted to understand the dynamics and stability of the protein-ligand complexes.EGFR/HER2 kinase enzymes,KATOIII,and Snu-5 cells were used for in vitro validations.The atomistic Molecular Dynamics simulations followed by solvent-based Gibbs binding free energy calculation of top molecules,identified compound C3(5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione)to have a good affinity for both EGFR and HER2.The predicted compound,C3,was promising with better binding energy,good binding pose,and optimum interactions with the EGFR and HER2 residues.C3 inhibited EGFR and HER2 kinases with IC50 values of 37.24 and 45.83 nM,respectively.The GI50 values of C3 to inhibit KATOIII and Snu-5 cells were 84.76 and 48.26 nM,respectively.Based on these findings,we conclude that the identified compound C3 showed a conceivable dual inhibitory activity on EGFR/HER2 kinase,and therefore can be considered as a plausible lead-like molecule for treating gastric cancers with minimal side effects,though testing in higher models with pharmacokinetic approach is required.展开更多
Since the mid-to-late 20th century,the scientific community has increasingly recognized that the rapid rise in atmospheric greenhouse gases,particularly CO_(2)from human activities,is the primary driver of global warm...Since the mid-to-late 20th century,the scientific community has increasingly recognized that the rapid rise in atmospheric greenhouse gases,particularly CO_(2)from human activities,is the primary driver of global warming.This escalation has led to pressing climate challenges,including sea-level rise and more frequent extreme weather events[1,2].Among the limited strategies available to mitigate CO_(2)emissions,carbon capture and storage have emerged as a key approach.To this end,various adsorbents—such as metalorganic frameworks(MOFs),zeolites,and carbon materials—have been developed for CO_(2)capture[3-6].展开更多
For the advancement of fast-charging sodium-ion batteries(SIBs),the synthesis of cutting-edge cathode materials with superior structural stability and enhanced Na+diffusion kinetics is imperative.Multiphase layered tr...For the advancement of fast-charging sodium-ion batteries(SIBs),the synthesis of cutting-edge cathode materials with superior structural stability and enhanced Na+diffusion kinetics is imperative.Multiphase layered transition metal oxides(LTMOs),which leverage the synergistic properties of two distinct monophasic LTMOs,have garnered significant attention;however,their efficacy under fast-charging conditions remains underexplored.In this study,we developed a high-throughput computational screening framework to identify optimal dopants that maximize the electrochemical performance of LTMOs.Specifically,we evaluated the efficacy of 32 dopants based on P2/O3-type Mn/Fe-based Na_(x)Mn_(0.5)Fe_(0.5)O_(2)(NMFO)cathode material.Multiphase LTMOs satisfying criteria for thermodynamic and structural stability,minimized phase transitions,and enhanced Na^(+)diffusion were systematically screened for their suitability in fast-charging applications.The analysis identified two dopants,Ti and Zr,which met all predefined screening criteria.Furthermore,we ranked and scored dopants based on their alignment with these criteria,establishing a comprehensive dopant performance database.These findings provide a robust foundation for experimental exploration and offer detailed guidelines for tailoring dopants to optimize fast-charging SIBs.展开更多
Vehicle Edge Computing(VEC)and Cloud Computing(CC)significantly enhance the processing efficiency of delay-sensitive and computation-intensive applications by offloading compute-intensive tasks from resource-constrain...Vehicle Edge Computing(VEC)and Cloud Computing(CC)significantly enhance the processing efficiency of delay-sensitive and computation-intensive applications by offloading compute-intensive tasks from resource-constrained onboard devices to nearby Roadside Unit(RSU),thereby achieving lower delay and energy consumption.However,due to the limited storage capacity and energy budget of RSUs,it is challenging to meet the demands of the highly dynamic Internet of Vehicles(IoV)environment.Therefore,determining reasonable service caching and computation offloading strategies is crucial.To address this,this paper proposes a joint service caching scheme for cloud-edge collaborative IoV computation offloading.By modeling the dynamic optimization problem using Markov Decision Processes(MDP),the scheme jointly optimizes task delay,energy consumption,load balancing,and privacy entropy to achieve better quality of service.Additionally,a dynamic adaptive multi-objective deep reinforcement learning algorithm is proposed.Each Double Deep Q-Network(DDQN)agent obtains rewards for different objectives based on distinct reward functions and dynamically updates the objective weights by learning the value changes between objectives using Radial Basis Function Networks(RBFN),thereby efficiently approximating the Pareto-optimal decisions for multiple objectives.Extensive experiments demonstrate that the proposed algorithm can better coordinate the three-tier computing resources of cloud,edge,and vehicles.Compared to existing algorithms,the proposed method reduces task delay and energy consumption by 10.64%and 5.1%,respectively.展开更多
The cloud-fog computing paradigm has emerged as a novel hybrid computing model that integrates computational resources at both fog nodes and cloud servers to address the challenges posed by dynamic and heterogeneous c...The cloud-fog computing paradigm has emerged as a novel hybrid computing model that integrates computational resources at both fog nodes and cloud servers to address the challenges posed by dynamic and heterogeneous computing networks.Finding an optimal computational resource for task offloading and then executing efficiently is a critical issue to achieve a trade-off between energy consumption and transmission delay.In this network,the task processed at fog nodes reduces transmission delay.Still,it increases energy consumption,while routing tasks to the cloud server saves energy at the cost of higher communication delay.Moreover,the order in which offloaded tasks are executed affects the system’s efficiency.For instance,executing lower-priority tasks before higher-priority jobs can disturb the reliability and stability of the system.Therefore,an efficient strategy of optimal computation offloading and task scheduling is required for operational efficacy.In this paper,we introduced a multi-objective and enhanced version of Cheeta Optimizer(CO),namely(MoECO),to jointly optimize the computation offloading and task scheduling in cloud-fog networks to minimize two competing objectives,i.e.,energy consumption and communication delay.MoECO first assigns tasks to the optimal computational nodes and then the allocated tasks are scheduled for processing based on the task priority.The mathematical modelling of CO needs improvement in computation time and convergence speed.Therefore,MoECO is proposed to increase the search capability of agents by controlling the search strategy based on a leader’s location.The adaptive step length operator is adjusted to diversify the solution and thus improves the exploration phase,i.e.,global search strategy.Consequently,this prevents the algorithm from getting trapped in the local optimal solution.Moreover,the interaction factor during the exploitation phase is also adjusted based on the location of the prey instead of the adjacent Cheetah.This increases the exploitation capability of agents,i.e.,local search capability.Furthermore,MoECO employs a multi-objective Pareto-optimal front to simultaneously minimize designated objectives.Comprehensive simulations in MATLAB demonstrate that the proposed algorithm obtains multiple solutions via a Pareto-optimal front and achieves an efficient trade-off between optimization objectives compared to baseline methods.展开更多
In the field of edge computing,achieving low-latency computational task offloading with limited resources is a critical research challenge,particularly in resource-constrained and latency-sensitive vehicular network e...In the field of edge computing,achieving low-latency computational task offloading with limited resources is a critical research challenge,particularly in resource-constrained and latency-sensitive vehicular network environments where rapid response is mandatory for safety-critical applications.In scenarios where edge servers are sparsely deployed,the lack of coordination and information sharing often leads to load imbalance,thereby increasing system latency.Furthermore,in regions without edge server coverage,tasks must be processed locally,which further exacerbates latency issues.To address these challenges,we propose a novel and efficient Deep Reinforcement Learning(DRL)-based approach aimed at minimizing average task latency.The proposed method incorporates three offloading strategies:local computation,direct offloading to the edge server in local region,and device-to-device(D2D)-assisted offloading to edge servers in other regions.We formulate the task offloading process as a complex latency minimization optimization problem.To solve it,we propose an advanced algorithm based on the Dueling Double Deep Q-Network(D3QN)architecture and incorporating the Prioritized Experience Replay(PER)mechanism.Experimental results demonstrate that,compared with existing offloading algorithms,the proposed method significantly reduces average task latency,enhances user experience,and offers an effective strategy for latency optimization in future edge computing systems under dynamic workloads.展开更多
The advent of quantum computing poses a significant challenge to traditional cryptographic protocols,particularly those used in SecureMultiparty Computation(MPC),a fundamental cryptographic primitive for privacypreser...The advent of quantum computing poses a significant challenge to traditional cryptographic protocols,particularly those used in SecureMultiparty Computation(MPC),a fundamental cryptographic primitive for privacypreserving computation.Classical MPC relies on cryptographic techniques such as homomorphic encryption,secret sharing,and oblivious transfer,which may become vulnerable in the post-quantum era due to the computational power of quantum adversaries.This study presents a review of 140 peer-reviewed articles published between 2000 and 2025 that used different databases like MDPI,IEEE Explore,Springer,and Elsevier,examining the applications,types,and security issues with the solution of Quantum computing in different fields.This review explores the impact of quantum computing on MPC security,assesses emerging quantum-resistant MPC protocols,and examines hybrid classicalquantum approaches aimed at mitigating quantum threats.We analyze the role of Quantum Key Distribution(QKD),post-quantum cryptography(PQC),and quantum homomorphic encryption in securing multiparty computations.Additionally,we discuss the challenges of scalability,computational efficiency,and practical deployment of quantumsecure MPC frameworks in real-world applications such as privacy-preserving AI,secure blockchain transactions,and confidential data analysis.This review provides insights into the future research directions and open challenges in ensuring secure,scalable,and quantum-resistant multiparty computation.展开更多
Beam-tracking simulations have been extensively utilized in the study of collective beam instabilities in circular accelerators.Traditionally,many simulation codes have relied on central processing unit(CPU)-based met...Beam-tracking simulations have been extensively utilized in the study of collective beam instabilities in circular accelerators.Traditionally,many simulation codes have relied on central processing unit(CPU)-based methods,tracking on a single CPU core,or parallelizing the computation across multiple cores via the message passing interface(MPI).Although these approaches work well for single-bunch tracking,scaling them to multiple bunches significantly increases the computational load,which often necessitates the use of a dedicated multi-CPU cluster.To address this challenge,alternative methods leveraging General-Purpose computing on Graphics Processing Units(GPGPU)have been proposed,enabling tracking studies on a standalone desktop personal computer(PC).However,frequent CPU-GPU interactions,including data transfers and synchronization operations during tracking,can introduce communication overheads,potentially reducing the overall effectiveness of GPU-based computations.In this study,we propose a novel approach that eliminates this overhead by performing the entire tracking simulation process exclusively on the GPU,thereby enabling the simultaneous processing of all bunches and their macro-particles.Specifically,we introduce MBTRACK2-CUDA,a Compute Unified Device Architecture(CUDA)ported version of MBTRACK2,which facilitates efficient tracking of single-and multi-bunch collective effects by leveraging the full GPU-resident computation.展开更多
As Internet of Things(IoT)applications expand,Mobile Edge Computing(MEC)has emerged as a promising architecture to overcome the real-time processing limitations of mobile devices.Edge-side computation offloading plays...As Internet of Things(IoT)applications expand,Mobile Edge Computing(MEC)has emerged as a promising architecture to overcome the real-time processing limitations of mobile devices.Edge-side computation offloading plays a pivotal role in MEC performance but remains challenging due to complex task topologies,conflicting objectives,and limited resources.This paper addresses high-dimensional multi-objective offloading for serial heterogeneous tasks in MEC.We jointly consider task heterogeneity,high-dimensional objectives,and flexible resource scheduling,modeling the problem as a Many-objective optimization.To solve it,we propose a flexible framework integrating an improved cooperative co-evolutionary algorithm based on decomposition(MOCC/D)and a flexible scheduling strategy.Experimental results on benchmark functions and simulation scenarios show that the proposed method outperforms existing approaches in both convergence and solution quality.展开更多
Physics-informed neural networks(PINNs)have emerged as a promising class of scientific machine learning techniques that integrate governing physical laws into neural network training.Their ability to enforce different...Physics-informed neural networks(PINNs)have emerged as a promising class of scientific machine learning techniques that integrate governing physical laws into neural network training.Their ability to enforce differential equations,constitutive relations,and boundary conditions within the loss function provides a physically grounded alternative to traditional data-driven models,particularly for solid and structural mechanics,where data are often limited or noisy.This review offers a comprehensive assessment of recent developments in PINNs,combining bibliometric analysis,theoretical foundations,application-oriented insights,and methodological innovations.A biblio-metric survey indicates a rapid increase in publications on PINNs since 2018,with prominent research clusters focused on numerical methods,structural analysis,and forecasting.Building upon this trend,the review consolidates advance-ments across five principal application domains,including forward structural analysis,inverse modeling and parameter identification,structural and topology optimization,assessment of structural integrity,and manufacturing processes.These applications are propelled by substantial methodological advancements,encompassing rigorous enforcement of boundary conditions,modified loss functions,adaptive training,domain decomposition strategies,multi-fidelity and transfer learning approaches,as well as hybrid finite element–PINN integration.These advances address recurring challenges in solid mechanics,such as high-order governing equations,material heterogeneity,complex geometries,localized phenomena,and limited experimental data.Despite remaining challenges in computational cost,scalability,and experimental validation,PINNs are increasingly evolving into specialized,physics-aware tools for practical solid and structural mechanics applications.展开更多
Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and v...Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.展开更多
The chemical reversion of polymers via ring-closing depolymerization(RCD)to their monomeric constituents is a highly promising avenue to enable end-of-life recycling and reuse.However,most reported systems using RCD r...The chemical reversion of polymers via ring-closing depolymerization(RCD)to their monomeric constituents is a highly promising avenue to enable end-of-life recycling and reuse.However,most reported systems using RCD revolve around bespoke monomer designs to facilitate facile depolymerization,and there exists relatively few investigations into the influence of functional groups on the ability of a particular monomer to cleanly undergo depolymerization.Here,we perform computational investigations into the energy barriers for RCD of 6-membered aliphatic carbonates in different solvents.The results corroborate trends observed in prior experimental studies,validating the utility of computational investigations towards understanding RCD.Experimental evaluation of the thermal depolymerization in two of the studied polycarbonates confirmed their ability to undergo RCD.Overall,this work highlights the advantage of high-throughput energy barrier computations to provide meaningful insight into broad reactivity trends that would be highly laborious to access experimentally.展开更多
Fischer-Tropsch synthesis is an important method for producing clean fuels and fine chemicals,but by-products such as CO_(2)bring severe challenges of low energy utilization and air pollution in commercial-scale produ...Fischer-Tropsch synthesis is an important method for producing clean fuels and fine chemicals,but by-products such as CO_(2)bring severe challenges of low energy utilization and air pollution in commercial-scale production.In this work,the competitive adsorption selectivity of CO_(2)in a five-component gas mixture of tens of thousands of porous materials was calculated based on high-throughput screening and grand canonical Monte Carlo simulation.Seven promising CO_(2)-type adsorbents were obtained under equimolar and industrial components,among which RUBTAK03 had a higher adsorption selectivity between 65 and 75.The CO_(2)adsorption capacity of KINNIG under a single component was 8.72 mmol/g at 298 K and 1 bar,surpassing most well-known metal–organic frameworks.This strong CO_(2)capture performance originates from three-dimensional interlaced channels,fluorinated organic ligands,and ultra-micropores,including channels and cages.In particular,this type of porous material composed of organic ligands or inorganic pillars containing fluorine atoms achieves an efficient capture of CO_(2)from air and industrial tail gas,providing theoretical guidance for the design of novel and efficient adsorbents.展开更多
基金The financial support provided by the Project of the National Natural Science Foundation of China (22308314,U22A20415)the Natural Science Foundation of Zhejiang Province (LQ24B060001)+1 种基金the "Pioneer" and "Leading Goose" Research & Development Program of Zhejiang (2022C01SA442617)the SINOPEC Technology Development Project (224244)
文摘This study leverages machine learning to perform high-throughput computational screening of n-hexane cracking initiators.Artificial neural networks are applied to predict the chemical performance of initiators,using simulated pyrolysis data as the training dataset.Various feature extraction methods are utilized,and five neural network architectures are developed to predict the co-cracking product distribution based on molecular structures.High-throughput screening of 12946 molecules outside the training dataset identifies the top 10 initiators for each target product—ethylene,propylene,and butadiene.The relative error between predicted and simulated values is less than 7%.Additionally,reaction pathway analysis elucidates the mechanisms by which initiators influence the distribution of cracking products.The proposed framework provides a practical and efficient approach for the rapid identification and evaluation of high-performance cracking initiators.
基金supported by the Natural Science Foundation of China (Nos.21706106,21536001 and 21322603)the National Key Basic Research Program of China ("973") (No.2013CB733503)+1 种基金the Natural Science Foundation of Jiangsu Normal University(16XLR011)Priority Academic Program Development of Jiangsu Higher Education Institutions
文摘The globally increasing concentrations of greenhouse gases in atmosphere after combustion of coal-or petroleum-based fuels give rise to tremendous interest in searching for porous materials to efficiently capture carbon dioxide(CO_2) and store methane(CH4), where the latter is a kind of clean energy source with abundant reserves and lower CO_2 emission. Hundreds of thousands of porous materials can be enrolled on the candidate list, but how to quickly identify the really promising ones, or even evolve materials(namely, rational design high-performing candidates) based on the large database of present porous materials? In this context, high-throughput computational techniques, which have emerged in the past few years as powerful tools, make the targets of fast evaluation of adsorbents and evolving materials for CO_2 capture and CH_4 storage feasible. This review provides an overview of the recent computational efforts on such related topics and discusses the further development in this field.
基金The authors are grateful for financial support from the National Key Projects for Fundamental Research and Development of China(2021YFA1500803)the National Natural Science Foundation of China(51825205,52120105002,22102202,22088102,U22A20391)+1 种基金the DNL Cooperation Fund,CAS(DNL202016)the CAS Project for Young Scientists in Basic Research(YSBR-004).
文摘Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.
基金Project supported by the National Key Research and Development Program of China(Grant Nos.2017YFB0701702 and 2016YFB0700501)the National Natural Science Foundation of China(Grant Nos.61472394 and 11534012)Science and Technology Department of Sichuan Province,China(Grant No.2017JZ0001)
文摘MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities： a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.
文摘Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancements in developing high-performance catalysts for acid OER,the current electrocatalysts still rely on iridium-and ruthenium-based materials,urging continuous efforts to discover better performance catalysts as well as reduce the usage of noble metals.Pyrochlore structured oxide is a family of potential high-performance acid OER catalysts with a flexible compositional space to tune the electrochemical capabilities.However,exploring the large composition space of pyrochlore compounds demands an imperative approach to enable efficient screening.Here we present a highthroughput screening pipeline that integrates density functional theory calculations and a transfer learning approach to predict the critical properties of pyrochlore compounds.The high-throughput screening recommends three sets of candidates for potential acid OER applications,totaling 61 candidates from 6912 pyrochlore compounds.In addition to 3d-transition metals,p-block metals are identified as promising dopants to improve the catalytic activity of pyrochlore oxides.This work demonstrates not only an efficient approach for finding suitable pyrochlores towards acid OER but also suggests the great compositional flexibility of pyrochlore compounds to be considered as a new materials platform for a variety of applications.
基金the funding support from the National Key Research and Development Program of China(Grant 2016YFB0700700)National Natural Science Foundation of China(Grants 11674237,11974257)+1 种基金Priority Academic program Development of Jiangsu Higher Education Institutions(PAPD)Suzhou Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies,China。
文摘Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and catalysis.Due to the chemical flexibilities of perovskite structures,there are multiple elemental combinations of cations A,B’,and B",which leading to tremendous candidates.In this study,we comprehensively screened stable oxide double perovskite A2 B’B"O6 from a pool of 2,018 perovskite candidates using a high-throughput computational approach.By considering a tolerance factor(t)-octahedral factor(μ) phase diagram,138 candidates with Fm 3 m, P21/c,and R3 c phases were selected and systematically studied via first-principles calculations based on density functional theory.The screening procedure finally predicted the existence of 21 stable perovskites,and 14 among them have never been reported.Verification with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%.The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference,balanced electron and hole effective masses,and strong optical absorptions.The newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and photocatalysis.This study provides a route for computational screening of novel perovskites for functional applications.
基金Financial support by the Fundamental Research Funds for the Central Universities(No.buctrc201727)the Natural Science Foundation of China(No.21536001,21722602,and 21322603)。
文摘Cost effective separation of acetylene(C_2H_2)and ethylene(C_2H_4)is of key importance to obtain essential chemical raw materials for polymer industry.Due to the low compression limit of C_2H_2,there is an urgent demand to develop suitable materials for efficiently separating the two gases under ambient conditions.In this paper,we provided a high-throughput screening strategy to study porous metal-organic frameworks(MOFs)containing open metal sites(OMS)for C_2H_2/C_2H_4 separation,followed by a rational design of novel MOFs in-silico.A set of accurate force fields was established from ab initio calculations to describe the critical role of OMS towards vip molecules.From a large-scale computational screening of 916 experimental Cu-paddlewheel-based MOFs,three materials were identified with excellent separation performance.The structure-performance relationships revealed that the optimal materials should have the largest cavity diameter around 5-10?and pore volume in-between 0.3-1.0 cm^3 g^(-1).Based on the systematic screening study result,three novel MOFs were further designed with the incorporation of fluorine functional group.The results showed that Cu-OMS and the-F group on the aromatic rings close to Cu sites could generate a synergistic effect on the preferential adsorption of C_2H_2 over C_2H_4,leading to a remarkable improvement of C_2H_2 separation performance of the materials.The findings could provide insight for future experimental design and synthesis of high-performance nanostructured materials for C_2H_2/C_2H_4 separation.
文摘Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due to the intra-tumoral heterogeneity and concomitant genetic mutations.Hence,dual inhibition strategies are recommended to increase potency and reduce cytotoxicity.In this study,we have conducted computational high-throughput screening of the ChemBridge library followed by in vitro assays and identified novel selective inhibitors that have a dual impediment of EGFR/HER2 kinase activities.Diversity-based High-throughput Virtual Screening(D-HTVS)was used to screen the whole ChemBridge small molecular library against EGFR and HER2.The atomistic molecular dynamic simulation was conducted to understand the dynamics and stability of the protein-ligand complexes.EGFR/HER2 kinase enzymes,KATOIII,and Snu-5 cells were used for in vitro validations.The atomistic Molecular Dynamics simulations followed by solvent-based Gibbs binding free energy calculation of top molecules,identified compound C3(5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione)to have a good affinity for both EGFR and HER2.The predicted compound,C3,was promising with better binding energy,good binding pose,and optimum interactions with the EGFR and HER2 residues.C3 inhibited EGFR and HER2 kinases with IC50 values of 37.24 and 45.83 nM,respectively.The GI50 values of C3 to inhibit KATOIII and Snu-5 cells were 84.76 and 48.26 nM,respectively.Based on these findings,we conclude that the identified compound C3 showed a conceivable dual inhibitory activity on EGFR/HER2 kinase,and therefore can be considered as a plausible lead-like molecule for treating gastric cancers with minimal side effects,though testing in higher models with pharmacokinetic approach is required.
文摘Since the mid-to-late 20th century,the scientific community has increasingly recognized that the rapid rise in atmospheric greenhouse gases,particularly CO_(2)from human activities,is the primary driver of global warming.This escalation has led to pressing climate challenges,including sea-level rise and more frequent extreme weather events[1,2].Among the limited strategies available to mitigate CO_(2)emissions,carbon capture and storage have emerged as a key approach.To this end,various adsorbents—such as metalorganic frameworks(MOFs),zeolites,and carbon materials—have been developed for CO_(2)capture[3-6].
基金supported by the National Research Foundation of Korea(NRF)grant funded by the Korean government(MSIT)(No.2022R1F1A1074339)。
文摘For the advancement of fast-charging sodium-ion batteries(SIBs),the synthesis of cutting-edge cathode materials with superior structural stability and enhanced Na+diffusion kinetics is imperative.Multiphase layered transition metal oxides(LTMOs),which leverage the synergistic properties of two distinct monophasic LTMOs,have garnered significant attention;however,their efficacy under fast-charging conditions remains underexplored.In this study,we developed a high-throughput computational screening framework to identify optimal dopants that maximize the electrochemical performance of LTMOs.Specifically,we evaluated the efficacy of 32 dopants based on P2/O3-type Mn/Fe-based Na_(x)Mn_(0.5)Fe_(0.5)O_(2)(NMFO)cathode material.Multiphase LTMOs satisfying criteria for thermodynamic and structural stability,minimized phase transitions,and enhanced Na^(+)diffusion were systematically screened for their suitability in fast-charging applications.The analysis identified two dopants,Ti and Zr,which met all predefined screening criteria.Furthermore,we ranked and scored dopants based on their alignment with these criteria,establishing a comprehensive dopant performance database.These findings provide a robust foundation for experimental exploration and offer detailed guidelines for tailoring dopants to optimize fast-charging SIBs.
基金supported by Key Science and Technology Program of Henan Province,China(Grant Nos.242102210147,242102210027)Fujian Province Young and Middle aged Teacher Education Research Project(Science and Technology Category)(No.JZ240101)(Corresponding author:Dong Yuan).
文摘Vehicle Edge Computing(VEC)and Cloud Computing(CC)significantly enhance the processing efficiency of delay-sensitive and computation-intensive applications by offloading compute-intensive tasks from resource-constrained onboard devices to nearby Roadside Unit(RSU),thereby achieving lower delay and energy consumption.However,due to the limited storage capacity and energy budget of RSUs,it is challenging to meet the demands of the highly dynamic Internet of Vehicles(IoV)environment.Therefore,determining reasonable service caching and computation offloading strategies is crucial.To address this,this paper proposes a joint service caching scheme for cloud-edge collaborative IoV computation offloading.By modeling the dynamic optimization problem using Markov Decision Processes(MDP),the scheme jointly optimizes task delay,energy consumption,load balancing,and privacy entropy to achieve better quality of service.Additionally,a dynamic adaptive multi-objective deep reinforcement learning algorithm is proposed.Each Double Deep Q-Network(DDQN)agent obtains rewards for different objectives based on distinct reward functions and dynamically updates the objective weights by learning the value changes between objectives using Radial Basis Function Networks(RBFN),thereby efficiently approximating the Pareto-optimal decisions for multiple objectives.Extensive experiments demonstrate that the proposed algorithm can better coordinate the three-tier computing resources of cloud,edge,and vehicles.Compared to existing algorithms,the proposed method reduces task delay and energy consumption by 10.64%and 5.1%,respectively.
基金appreciation to the Princess Nourah bint Abdulrahman University Researchers Supporting Project number(PNURSP2025R384)Princess Nourah bint Abdulrahman University,Riyadh,Saudi Arabia.
文摘The cloud-fog computing paradigm has emerged as a novel hybrid computing model that integrates computational resources at both fog nodes and cloud servers to address the challenges posed by dynamic and heterogeneous computing networks.Finding an optimal computational resource for task offloading and then executing efficiently is a critical issue to achieve a trade-off between energy consumption and transmission delay.In this network,the task processed at fog nodes reduces transmission delay.Still,it increases energy consumption,while routing tasks to the cloud server saves energy at the cost of higher communication delay.Moreover,the order in which offloaded tasks are executed affects the system’s efficiency.For instance,executing lower-priority tasks before higher-priority jobs can disturb the reliability and stability of the system.Therefore,an efficient strategy of optimal computation offloading and task scheduling is required for operational efficacy.In this paper,we introduced a multi-objective and enhanced version of Cheeta Optimizer(CO),namely(MoECO),to jointly optimize the computation offloading and task scheduling in cloud-fog networks to minimize two competing objectives,i.e.,energy consumption and communication delay.MoECO first assigns tasks to the optimal computational nodes and then the allocated tasks are scheduled for processing based on the task priority.The mathematical modelling of CO needs improvement in computation time and convergence speed.Therefore,MoECO is proposed to increase the search capability of agents by controlling the search strategy based on a leader’s location.The adaptive step length operator is adjusted to diversify the solution and thus improves the exploration phase,i.e.,global search strategy.Consequently,this prevents the algorithm from getting trapped in the local optimal solution.Moreover,the interaction factor during the exploitation phase is also adjusted based on the location of the prey instead of the adjacent Cheetah.This increases the exploitation capability of agents,i.e.,local search capability.Furthermore,MoECO employs a multi-objective Pareto-optimal front to simultaneously minimize designated objectives.Comprehensive simulations in MATLAB demonstrate that the proposed algorithm obtains multiple solutions via a Pareto-optimal front and achieves an efficient trade-off between optimization objectives compared to baseline methods.
基金supported by the National Natural Science Foundation of China(62202215)Liaoning Province Applied Basic Research Program(Youth Special Project,2023JH2/101600038)+4 种基金Shenyang Youth Science and Technology Innovation Talent Support Program(RC220458)Guangxuan Program of Shenyang Ligong University(SYLUGXRC202216)the Basic Research Special Funds for Undergraduate Universities in Liaoning Province(LJ212410144067)the Natural Science Foundation of Liaoning Province(2024-MS-113)the science and technology funds from Liaoning Education Department(LJKZ0242).
文摘In the field of edge computing,achieving low-latency computational task offloading with limited resources is a critical research challenge,particularly in resource-constrained and latency-sensitive vehicular network environments where rapid response is mandatory for safety-critical applications.In scenarios where edge servers are sparsely deployed,the lack of coordination and information sharing often leads to load imbalance,thereby increasing system latency.Furthermore,in regions without edge server coverage,tasks must be processed locally,which further exacerbates latency issues.To address these challenges,we propose a novel and efficient Deep Reinforcement Learning(DRL)-based approach aimed at minimizing average task latency.The proposed method incorporates three offloading strategies:local computation,direct offloading to the edge server in local region,and device-to-device(D2D)-assisted offloading to edge servers in other regions.We formulate the task offloading process as a complex latency minimization optimization problem.To solve it,we propose an advanced algorithm based on the Dueling Double Deep Q-Network(D3QN)architecture and incorporating the Prioritized Experience Replay(PER)mechanism.Experimental results demonstrate that,compared with existing offloading algorithms,the proposed method significantly reduces average task latency,enhances user experience,and offers an effective strategy for latency optimization in future edge computing systems under dynamic workloads.
文摘The advent of quantum computing poses a significant challenge to traditional cryptographic protocols,particularly those used in SecureMultiparty Computation(MPC),a fundamental cryptographic primitive for privacypreserving computation.Classical MPC relies on cryptographic techniques such as homomorphic encryption,secret sharing,and oblivious transfer,which may become vulnerable in the post-quantum era due to the computational power of quantum adversaries.This study presents a review of 140 peer-reviewed articles published between 2000 and 2025 that used different databases like MDPI,IEEE Explore,Springer,and Elsevier,examining the applications,types,and security issues with the solution of Quantum computing in different fields.This review explores the impact of quantum computing on MPC security,assesses emerging quantum-resistant MPC protocols,and examines hybrid classicalquantum approaches aimed at mitigating quantum threats.We analyze the role of Quantum Key Distribution(QKD),post-quantum cryptography(PQC),and quantum homomorphic encryption in securing multiparty computations.Additionally,we discuss the challenges of scalability,computational efficiency,and practical deployment of quantumsecure MPC frameworks in real-world applications such as privacy-preserving AI,secure blockchain transactions,and confidential data analysis.This review provides insights into the future research directions and open challenges in ensuring secure,scalable,and quantum-resistant multiparty computation.
基金supported by the National Research Foundation of Korea(NRF)funded by the Ministry of Science and ICT(MSIT)(No.RS-2022-00143178)the Ministry of Education(MOE)(Nos.2022R1A6A3A13053896 and 2022R1F1A1074616),Republic of Korea.
文摘Beam-tracking simulations have been extensively utilized in the study of collective beam instabilities in circular accelerators.Traditionally,many simulation codes have relied on central processing unit(CPU)-based methods,tracking on a single CPU core,or parallelizing the computation across multiple cores via the message passing interface(MPI).Although these approaches work well for single-bunch tracking,scaling them to multiple bunches significantly increases the computational load,which often necessitates the use of a dedicated multi-CPU cluster.To address this challenge,alternative methods leveraging General-Purpose computing on Graphics Processing Units(GPGPU)have been proposed,enabling tracking studies on a standalone desktop personal computer(PC).However,frequent CPU-GPU interactions,including data transfers and synchronization operations during tracking,can introduce communication overheads,potentially reducing the overall effectiveness of GPU-based computations.In this study,we propose a novel approach that eliminates this overhead by performing the entire tracking simulation process exclusively on the GPU,thereby enabling the simultaneous processing of all bunches and their macro-particles.Specifically,we introduce MBTRACK2-CUDA,a Compute Unified Device Architecture(CUDA)ported version of MBTRACK2,which facilitates efficient tracking of single-and multi-bunch collective effects by leveraging the full GPU-resident computation.
基金supported by Youth Talent Project of Scientific Research Program of Hubei Provincial Department of Education under Grant Q20241809Doctoral Scientific Research Foundation of Hubei University of Automotive Technology under Grant 202404.
文摘As Internet of Things(IoT)applications expand,Mobile Edge Computing(MEC)has emerged as a promising architecture to overcome the real-time processing limitations of mobile devices.Edge-side computation offloading plays a pivotal role in MEC performance but remains challenging due to complex task topologies,conflicting objectives,and limited resources.This paper addresses high-dimensional multi-objective offloading for serial heterogeneous tasks in MEC.We jointly consider task heterogeneity,high-dimensional objectives,and flexible resource scheduling,modeling the problem as a Many-objective optimization.To solve it,we propose a flexible framework integrating an improved cooperative co-evolutionary algorithm based on decomposition(MOCC/D)and a flexible scheduling strategy.Experimental results on benchmark functions and simulation scenarios show that the proposed method outperforms existing approaches in both convergence and solution quality.
基金funded by National Research Council of Thailand(contract No.N42A671047).
文摘Physics-informed neural networks(PINNs)have emerged as a promising class of scientific machine learning techniques that integrate governing physical laws into neural network training.Their ability to enforce differential equations,constitutive relations,and boundary conditions within the loss function provides a physically grounded alternative to traditional data-driven models,particularly for solid and structural mechanics,where data are often limited or noisy.This review offers a comprehensive assessment of recent developments in PINNs,combining bibliometric analysis,theoretical foundations,application-oriented insights,and methodological innovations.A biblio-metric survey indicates a rapid increase in publications on PINNs since 2018,with prominent research clusters focused on numerical methods,structural analysis,and forecasting.Building upon this trend,the review consolidates advance-ments across five principal application domains,including forward structural analysis,inverse modeling and parameter identification,structural and topology optimization,assessment of structural integrity,and manufacturing processes.These applications are propelled by substantial methodological advancements,encompassing rigorous enforcement of boundary conditions,modified loss functions,adaptive training,domain decomposition strategies,multi-fidelity and transfer learning approaches,as well as hybrid finite element–PINN integration.These advances address recurring challenges in solid mechanics,such as high-order governing equations,material heterogeneity,complex geometries,localized phenomena,and limited experimental data.Despite remaining challenges in computational cost,scalability,and experimental validation,PINNs are increasingly evolving into specialized,physics-aware tools for practical solid and structural mechanics applications.
基金supported by the Major Project for the Integration of ScienceEducation and Industry (Grant No.2025ZDZX02)。
文摘Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.
文摘The chemical reversion of polymers via ring-closing depolymerization(RCD)to their monomeric constituents is a highly promising avenue to enable end-of-life recycling and reuse.However,most reported systems using RCD revolve around bespoke monomer designs to facilitate facile depolymerization,and there exists relatively few investigations into the influence of functional groups on the ability of a particular monomer to cleanly undergo depolymerization.Here,we perform computational investigations into the energy barriers for RCD of 6-membered aliphatic carbonates in different solvents.The results corroborate trends observed in prior experimental studies,validating the utility of computational investigations towards understanding RCD.Experimental evaluation of the thermal depolymerization in two of the studied polycarbonates confirmed their ability to undergo RCD.Overall,this work highlights the advantage of high-throughput energy barrier computations to provide meaningful insight into broad reactivity trends that would be highly laborious to access experimentally.
基金supported by the National Natural Science Foundation of China(12174450 and 11874429)the National Talents Program of China,Science and Technology Innovation Program of Hunan Province(2024RC1013)+6 种基金the Key Project of Natural Science Foundation of Hunan Province(Grant No.2024JJ3029)the Hunan Provincial Key Research and Development Program(Grant No.2022WK2002)the Distinguished Youth Foundation(2020JJ2039)the Project of High-Level Talents Accumulation(2018RS3021)the Program of Hundreds of Talents of Hunan Province,State Key Laboratory of Powder Metallurgy,Start-up Funding and Innovation-Driven Plan(2019CX023)of Central South University,Postgraduate Scientific Research Innovation Project of Hunan Province(CX20230104 and CX20220252)the Youth Student Program of Hunan Provincial Natural Science Foundation(Grant No.2025JJ60853)Calculations were performed at High-Performance Computing facilities of Central South University.
文摘Fischer-Tropsch synthesis is an important method for producing clean fuels and fine chemicals,but by-products such as CO_(2)bring severe challenges of low energy utilization and air pollution in commercial-scale production.In this work,the competitive adsorption selectivity of CO_(2)in a five-component gas mixture of tens of thousands of porous materials was calculated based on high-throughput screening and grand canonical Monte Carlo simulation.Seven promising CO_(2)-type adsorbents were obtained under equimolar and industrial components,among which RUBTAK03 had a higher adsorption selectivity between 65 and 75.The CO_(2)adsorption capacity of KINNIG under a single component was 8.72 mmol/g at 298 K and 1 bar,surpassing most well-known metal–organic frameworks.This strong CO_(2)capture performance originates from three-dimensional interlaced channels,fluorinated organic ligands,and ultra-micropores,including channels and cages.In particular,this type of porous material composed of organic ligands or inorganic pillars containing fluorine atoms achieves an efficient capture of CO_(2)from air and industrial tail gas,providing theoretical guidance for the design of novel and efficient adsorbents.
