Ultra-high molecular weight polyethylene(UHMWPE)is a key material for marine applications owing to its outstanding self-lubrication and corrosion resistance.However,its long-term performance is compromised by plastic ...Ultra-high molecular weight polyethylene(UHMWPE)is a key material for marine applications owing to its outstanding self-lubrication and corrosion resistance.However,its long-term performance is compromised by plastic deformation in seawater.In this study,we performed a comparative analysis of the UHMWPE dynamics under seawater and water conditions to investigate the plastic deformation of UHMWPE induced by seawater.The results show that the plastic deformation of UHMWPE is amplified in seawater relative to the water conditions.Under thin fluid conditions,frictional interfaces exhibit a higher interfacial friction force and interaction energy in seawater than in water.Compared to freely diffused water molecules,hydrated ions occupy larger interchain spaces within polyethylene.Furthermore,the diffusion of hydrated ions weakens the interchain interactions,promoting more severe polyethylene chain rearrangement and accelerating seawater-induced plastic deformation in UHMWPE during friction.Furthermore,the diffused seawater accelerated the disentangling of the polyethylene chains and enhanced the orderly orientation distribution of polyethylene.Compared to free water molecules,the water molecules of hydrated ions exhibit enhanced attraction to free-flowing water molecules,thereby accelerating seawater flow across submerged UHMWPE surfaces.This flow enhancement promotes surface polyethylene chain mobility in seawater.展开更多
Single-molecule electroluminescence(SMEL)confines light emission to a well-defined molecular junction,creating a unique platform for probing light-matter interactions at the ultimate spatial limit.This perspective arg...Single-molecule electroluminescence(SMEL)confines light emission to a well-defined molecular junction,creating a unique platform for probing light-matter interactions at the ultimate spatial limit.This perspective argues that four controllable levers—nanocavity plasmons,interface engineering,electric-field modulation,and molecular design—collectively govern the quantum efficiency,spectral characteristics,and excited-state dynamics of SMEL[1].This multifaceted control scheme opens up pathways to transformative technologies,including quantum light sources,single-molecule light-emitting diodes(LEDs),andprogrammable optoelectronic chips.展开更多
Improving the optoelectronic behavior and stress-deformation stability of conjugated materials is crucial for the realization of their potential applications in flexible optoelectronics.To tune the emission behavior a...Improving the optoelectronic behavior and stress-deformation stability of conjugated materials is crucial for the realization of their potential applications in flexible optoelectronics.To tune the emission behavior and mechanical property of molecular crystals simultaneously via supramolecular salt strategy is rarely reported,which is very important to improve their photophysical behavior and softness for the fabrication of flexible light-emitting device.Herein,supramolecular salt approach has been successfully applied to synthesize two elastic organic fluorescent crystals(CMOH-Py-Cl and CMOH-Py-Br)derived from non-emissive and brittle pyridine-substituted coumarin derivative(CMOH-Py).Their elastic properties can be attributed to the prevalent presence of numerous weak interactions introduced by halogen atoms,which are beneficial to the absorption and release of mechanical energy.Furthermore,density functional theory(DFT)calculations demonstrated a narrowing of the HOMO-LUMO energy gaps from CMOH-Py to CMOH-Py-Cl/CMOH-Py-Br via supramolecular salt approach.Finally,the application of flexible crystal materials in the field of optical waveguides has been investigated.The transformation of crystals in terms of photophysical and mechanical properties,achieved by the supramolecular salt approach,offers novel insights into the design and construction of flexible crystalline materials,providing a new path for the development of next-generation smart materials.展开更多
The coupling reactions of methanol and long-chain alkanes(n-dodecane,n-tetradecane and n-hexadecane)over CHA-type molecular sieves were studied in a fixed bed reactor.Over SAPO-34 and SSZ-13,it was found that the indu...The coupling reactions of methanol and long-chain alkanes(n-dodecane,n-tetradecane and n-hexadecane)over CHA-type molecular sieves were studied in a fixed bed reactor.Over SAPO-34 and SSZ-13,it was found that the induction period of methanol conversion was shortened by the introduction of long-chain alkanes.However,the addition of long-chain alkanes had little influence on the product distribution.Polymethylbenzenes and the derivatives were the main retained species on spent SSZ-13 catalyst,while adamantanes were the main retained species on SAPO-34.This indicates that coking species formation was mainly related to the further transformation of long-chain alkane/methanol coupling products at acid sites of the molecular sieve.These findings provide valuable information of long chain alkanes conversion and methanol reaction behavior of induction period over small pore CHA molecular sieves.展开更多
In this work,we proposed a strategy for the hydrolysis of native corn starch after the treatment of corn starch in an ionic liquid aqueous solution,and it is an awfully“green”and simple means to obtain starch with l...In this work,we proposed a strategy for the hydrolysis of native corn starch after the treatment of corn starch in an ionic liquid aqueous solution,and it is an awfully“green”and simple means to obtain starch with low molecular weight and amorphous state.X-ray diffraction results revealed that the natural starch crystalline region was largely disrupted by ionic liquid owing to the broken intermolecular and intramolecular hydrogen bonds.After hydrolysis,the morphology of starch changed from particles of native corn starch into little pieces,and their molecular weight could be effectively regulated during the hydrolysis process,and also the hydrolyzed starch samples exhibited decreased thermal stability with the extension of hydrolysis time.This work would counsel as a powerful tool for the development of native starch in realistic applications.展开更多
As a key component of shale oil,petroleum fractions,and chemical products,the oxidative pyrolysis behavior of paraffin directly influences energy conversion efficiency and the direction of process optimization.A deep ...As a key component of shale oil,petroleum fractions,and chemical products,the oxidative pyrolysis behavior of paraffin directly influences energy conversion efficiency and the direction of process optimization.A deep understanding of its oxidative pyrolysis mechanism is crucial for addressing wax deposition in oil and gas extraction,enhancing product selectivity in cracking processes,and advancing novel clean fuel technologies.Traditional experimental methods face challenges in capturing transient free-radical reaction pathways at high temperatures,whereas molecular dynamics simulations offer a powerful approach to bridge the research gap in elucidating atomic-scale dynamic mechanisms.This database is constructed based on high-precision molecular dynamics simulations,comprising oxidative pyrolysis trajectory data for three paraffin models featuring different straight-chain hydrocarbon distributions within the temperature range of 2100-2500 K.The COMPASS force field was employed to optimize the initial structures,and the ReaxFF reactive force field was used to simulate the oxidative pyrolysis process.The database includes atomic trajectories,species evolution information,and reaction network analysis results for both heating and isothermal cracking processes,with a total data volume of approximately 141 GB(including 150000 atomic configuration frames).The data is stored in a hierarchical directory structure,supporting multi-scale oxidative pyrolysis mechanism studies and providing atomic-scale dynamic evidence for revealing carbon chain length effects and temperature sensitivity.展开更多
[Objectives]To distinguish loquat flesh color,thereby guiding early-age selection in loquat hybrid progeny.[Methods]Molecular markers based on the phytoene synthase gene(PSY)of loquat were applied to a hybrid progeny ...[Objectives]To distinguish loquat flesh color,thereby guiding early-age selection in loquat hybrid progeny.[Methods]Molecular markers based on the phytoene synthase gene(PSY)of loquat were applied to a hybrid progeny population derived from a cross between‘Zaozhong 6’and a local wild white-fleshed loquat resource‘DB1’.[Results]Among the 49 hybrid progeny,24 were identified as white-fleshed loquat resources and 25 as yellow-fleshed loquat resources.[Conclusions]The molecular marker of the PSY gene can effectively distinguish loquat flesh color and is of significant importance for guiding early-age selection in loquat hybrid breeding.展开更多
THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between c...THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between crystallographic orientation,grain boundary(GB)proximity,and pore characteristics(size/location).This study compares single-crystal nickel models along[100],[110],and[111]orientations with equiaxed polycrystalline models containing 0,1,and 2.5 nm pores in surface and subsurface configurations.Our results reveal that crystallographic anisotropy manifests as a 24.4%higher elastic modulus and 22.2%greater hardness in[111]-oriented single crystals compared to[100].Pore-GB synergistic effects are found to dominate the deformation behavior:2.5 nm subsurface pores reduce hardness by 25.2%through stress concentration and dislocation annihilation at GBs,whereas surface pores enable mechanical recovery via accelerated dislocation generation post-collapse.Additionally,size-dependent deformation regimes were identified,with 1 nm pores inducing negligible perturbation due to rapid atomic rearrangement,in contrast with persistent softening in 2.5 nm pores.These findings establish atomic-scale design principles for defect engineering in nickel-based aerospace components,demonstrating how crystallographic orientation,pore configuration,and GB interactions collectively govern nanoindentation behavior.展开更多
Molecular hydrogen(H2)demonstrates selective antioxidant and anti-inflammatory properties with therapeutic potential across musculoskeletal conditions including osteoarthritis,rheumatoid arthritis,exercise-induced mus...Molecular hydrogen(H2)demonstrates selective antioxidant and anti-inflammatory properties with therapeutic potential across musculoskeletal conditions including osteoarthritis,rheumatoid arthritis,exercise-induced muscle damage,chronic pain syndromes,tendinopathies,and muscle atrophy.This review critically evaluates preclinical and clinical evidence for H2 therapy and identifies research gaps.A comprehensive search of PubMed,EMBASE,and Cochrane Library(up to April 2025)yielded 45 eligible studies:25 preclinical and 20 clinical trials.Preclinical models consistently showed reductions in reactive oxygen species,inflammatory cytokines,and improved cell viability.Clinical trials reported symptomatic relief in osteoarthritis,decreased Disease Activity Score 28 in rheumatoid arthritis,and accelerated clearance of muscle damage markers.Delivery methods varied-hydrogen-rich water,gas inhalation,and saline infusion-hindering direct comparison.Mechanistic biomarkers were inconsistently reported,limiting understanding of target engagement.Common limitations included small sample sizes,short durations,and protocol heterogeneity.Despite these constraints,findings suggest H2 may serve as a promising adjunctive therapy via antioxidant,anti-inflammatory,and cytoprotective mechanisms.Future research should prioritize standardized delivery protocols,robust mechanistic endpoints,and longer-term randomized trials to validate clinical efficacy and optimize therapeutic strategies.展开更多
Uveal melanoma(UM)is the most common intraocular cancer,with approximately 5.2 individuals per million affected annually in the United States.It represents approximately 3%of the global malignant melanoma cases,accoun...Uveal melanoma(UM)is the most common intraocular cancer,with approximately 5.2 individuals per million affected annually in the United States.It represents approximately 3%of the global malignant melanoma cases,accounting for 80%of the overall noncutaneous melanomas.Clinically,it remains silent in about 30%of the cases;when symptomatic,it generally causes metamorphopsia(painless loss or distortion of vision)and/or photopsia(flashing or flickering of light in the visual field).Discoloration of the iris,astigmatism,glaucoma,and even blindness are other,less common clinical manifestations.Several pathophysiological mechanisms underlie the development of UM.Genetic mutations,involving especially the G protein subunit alpha q(GNAQ),guanine nucleotide-binding protein subunit alpha-11(GNA11),BRCA1 associated deubiquitinase 1(BAP1),splicing factor 3b subunit 1(SF3B1),and eukaryotic translation initiation factor 1A,X-linked(EIF1AX)genes as well as the MAPK/ERK signaling pathway genes,have been largely associated with the development of UM.Chromosomal aberrations,inflammatory and immunological alterations are often concurrent factors for the development and progression of UM.Therapies targeting specific genetic alterations and immunotherapy agents have been recently developed and introduced in clinical practice for the management of advanced-stage UMs.This review aims to present the latest advances in the clinical molecular pathology of UM,along with the resulting targeted,immunological,and other therapies that have been introduced or are currently under investigation.展开更多
Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under re...Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under reservoir conditions require further investigation.This study employs Grand Canonical Monte Carlo(GCMC)and Molecular Dynamics(MD)simulations to quantify the adsorption and diffusion behaviors of CO_(2),N_(2),and CH_(4)in quartz nanopores over a pressure range of 1-24 MPa under varying water saturations and gas compositions.The results indicate that:(1)CO_(2)exhibits the broadest energy distribution and the strongest adsorption stability,occupying about 20%-30%more adsorption sites than CH_(4)or N_(2)and showing the least sensitivity to water saturation,with only a 30%reduction at 50%saturation,compared to 60%for CH_(4),giving CO_(2)a clear competitive advantage.(2)The adsorption and desorption behaviors are strongly pressure dependent,as increasing pressure reduces the adsorption layer area and shifts gas distribution from adsorption dominated to free phase.Competitive adsorption analysis reveals that while CO_(2)dominates displacement at low pressures,mixtures that contain N_(2)achieve higher CH_(4)desorption efficiency above 13 MPa by mitigating diffusion resistance.(3)A higher N_(2)fraction improves CH_(4)diffusion coefficients,thereby facilitating gas mobility and ensuring superior recovery performance under high-pressure conditions.This study advances the fundamental knowledge of microscale gas behavior in tight sandstones and supports the feasibility of impure CO_(2)injection as a practical strategy for sustainable gas production.展开更多
The apoplast is a critical interface where plants and pathogens engage in biochemical confrontation.Within this shared extracellular space,plant defense responses provoke countermeasures from pathogens.We introduce ap...The apoplast is a critical interface where plants and pathogens engage in biochemical confrontation.Within this shared extracellular space,plant defense responses provoke countermeasures from pathogens.We introduce apoplastic interactive balance(AIB),a framework depicting the dynamic equilibrium that emerges from these interactions.AIB emphasizes that system-level functional stability arises from both balanced and divergent molecular strategies,with transient imbalances driving coevolutionary refinement.These interactions are classified into four modules:metabolites,proteins,small peptides,and extracellular vesicles(EVs).Across these modules,plants and pathogens deploy parallel molecular tactics shaped by adaptive coevolution.This conceptual view provides a foundation for hypothesis generation,comparative analysis among species,and the design of rational immune strategies.展开更多
This study explored the therapeutic targets and molecular mechanisms of Huangqi Guizhi Decoction (HGD) in alleviatingpulmonary embolism (PE) by employing network pharmacology and molecular docking techniques. Firstly,...This study explored the therapeutic targets and molecular mechanisms of Huangqi Guizhi Decoction (HGD) in alleviatingpulmonary embolism (PE) by employing network pharmacology and molecular docking techniques. Firstly, the effective activecomponents of the Chinese herbs in HGD were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database(TCMSP), and their potential therapeutic targets were predicted using the Swiss Target Prediction platform. Subsequently, PErelatedtarget genes were obtained from the Online Mendelian Inheritance in Man (OMIM) database and GeneCards database.Then, the Wei Sheng Xin tool was used to generate a Venn diagram for identifying the common targets between the herb-relatedtargets and PE-related targets. After screening these common targets, a “drug-component-target network” and a protein-proteininteraction (PPI) network were constructed. Furthermore, Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia ofGenes and Genomes (KEGG) enrichment analysis were conducted on the intersecting targets, and molecular docking verificationwas performed using AutoDockTools and PyMol software. Finally, 20 active components were screened from Astragali Radix, 7from Cinnamomi Ramulus, 13 from Paeoniae Radix Alba, 5 from Zingiberis Rhizoma Recens, and 29 from Jujubae Fructus, witha total of 983 therapeutic targets. Among these targets, 134 were associated with PE, and protein kinase B1 (AKT1), mitogenactivatedprotein kinase 1 (MAPK1), and transformation-related protein 53 (TP53) served as the core targets. The results of GOand KEGG enrichment analyses indicated that the alleviation of PE by HGD is mainly related to pathways including immuneresponse, regulation of gene expression, atherosclerosis, and tumorigenesis. Molecular docking results showed that the keyactive components in HGD could bind to the core targets spontaneously and stably. This study revealed that HGD may alleviatesymptoms in PE patients by regulating signaling pathways, modulating platelet function to exert anticoagulant effects, andregulating the expression of anti-inflammatory genes, which provided a direction for subsequent experimental research.展开更多
Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between th...Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.展开更多
The von Hippel-Lindau tumor suppressor(VHL)has been extensively used to develop degraders targeting numerous proteins of interest.However,studies on the rational design of VHL-proteolysis-targeting chimeras(PROTACs)re...The von Hippel-Lindau tumor suppressor(VHL)has been extensively used to develop degraders targeting numerous proteins of interest.However,studies on the rational design of VHL-proteolysis-targeting chimeras(PROTACs)remain scarce.This study aimed to develop strategies to investigate VHL-recruiting PROTACs connecting with varying attachment sites on VHL ligands,which could be utilized for KRAS^(G12C) degraders development and expanded to additional targets.We developed a molecular dynamics(MD)-based strategy to explore the stability of ternary complexes induced by KRAS^(G12C) PROTACs with four distinct attachment sites of VH032.We found a potent degrader namely YN14-H,linked to hydroxyl group on VH032 benzene ring,exhibited the most superior ability of inducing ternary complexes,reflected by the lowest dissociation constant(Kd)for ternary complex induction and the highest AlphaScreen(AS)-based interaction.YN14-H inhibited cell growth with low nanomolar half maximal inhibitory concentration(IC_(50))and half maximal degradation concentration(DC_(50))values as well as>98%of maximum degradation(D_(max))in NCI-H358 and MIA PaCa-2 cells harboring KRAS^(G12C)-mutation.Mechanistically,YN14-H significantly induced apoptosis and inhibited the migratory capacity.Notably,YN14-H demonstrated favorable pharmacokinetic properties and excellent antitumor activity in vivo.Furthermore,bromodomain-containing protein 7(BRD7)and Bruton tyrosine kinase(BTK)degraders attached to distinct sites on VH032 further verified the rationality and universality of our MD-based strategies.Our findings demonstrated that YN14-H could serve as a promising candidate for the treatment of tumors with KRAS^(G12C)-mutation and present a strategy for the rational design of VHL-recruiting PROTACs that target additional proteins at distinct attachment sites.展开更多
Colorectal cancer(CRC)is one of the most molecularly heterogeneous malignancies,with complexity that extends far beyond traditional histopathological classifications.The consensus molecular subtypes(CMS)established in...Colorectal cancer(CRC)is one of the most molecularly heterogeneous malignancies,with complexity that extends far beyond traditional histopathological classifications.The consensus molecular subtypes(CMS)established in 2015 brought a marked advancement in the taxonomy of CRC,consolidating six classification systems into four novel subtypes,which focus on vital gene expression patterns and clinical and prognostic outcomes.However,nearly a decade of clinical experience with CMS classification has revealed fundamental limitations that underscore the inadequacy of any single classification system for capturing the full spectrum of CRC biology.The inherent challenges of the current paradigm are multifaceted.In the CMS classification,mixed phenotypes that remain unclassifiable constitute 13%of CRC cases.This reflects the remarkable heterogeneity that CRC shows.The tumor budding regions reflect the molecular shift due to CMS 2 to CMS 4 switching,causing further heterogeneity.Moreover,the reliance on bulk RNA sequencing fails to capture the spatial organization of molecular signatures within tumors and the critical contributions of the tumor microenvironment.Recent technological advances in spatial transcriptomics,singlecell RNA sequencing,and multi-omic integration have revealed the limitations of transcriptome-only classifications.The emergence of CRC intrinsic subtypes that attempt to remove microenvironmental contributions,pathway-derived subtypes,and stem cell-based classifications demonstrates the field’s recognition that multiple complementary classification systems are necessary.These newer molecular subtypes are not discrete categories but biological continua,thus highlighting that the vast molecular landscape is a tapestry of interlinked features,not rigid subtypes.Multiple technical hurdles cause difficulty in implementing the clinical translation of these newer molecular subtypes,including gene signature complexity,platform-dependent variations,and the difficulty of getting and preserving fresh frozen tissue.CMS 4 shows a poor prognostic outcome among the CMS subtypes,while CMS 1 is associated with poor survival in metastatic cases.However,the predictive value for definitive therapy remains subdued.Looking forward,the integration of artificial intelligence,liquid biopsy approaches,and real-time molecular monitoring promises to enable dynamic,multi-dimensional tumor characterization.The temporal and spatial complexity can only be captured by complementary molecular taxonomies rather than a single,unified system of CRC classification.Such an approach recognizes that different clinical questions–prognosis,treatment selection,resistance prediction–may require different molecular lenses,each optimized for specific clinical applications.This editorial advocates for a revolutionary change from pursuing a single“best”classification system toward a diverse approach that welcomes the molecular mosaic of CRC.Only through such comprehensive molecular characterization can we hope to achieve the promise of precision oncology for the diverse spectrum of patients with CRC.展开更多
UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechani...UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.展开更多
Members of genus Chrysanthemum,comprising approximately 40 species,hold economic significance as edible,medicinal,and ornamental plants.Among these species,Chrysanthemum indicum and the cultivated chrysanthemum C.mori...Members of genus Chrysanthemum,comprising approximately 40 species,hold economic significance as edible,medicinal,and ornamental plants.Among these species,Chrysanthemum indicum and the cultivated chrysanthemum C.morifolium have been used for tea and traditional Chinese medicine to treat common cold symptoms,impaired vision,dizziness,and skin irritation.The medicinal properties of chrysanthemum are primarily derived from its bioactive compounds,including flavonoids.展开更多
The migration mechanisms of ore-forming fluids have long been a focus in the field of ore deposit studies.Calcite is ubiquitously present in various types of rocks in the lithosphere,and the underlying mechanisms of i...The migration mechanisms of ore-forming fluids have long been a focus in the field of ore deposit studies.Calcite is ubiquitously present in various types of rocks in the lithosphere,and the underlying mechanisms of its influence on fluid migration are of crucial importance.While previous studies have revealed that salinity changes can modulate fluid migration,the underlying mechanisms remain poorly understood.We employ molecular dynamics simulations to elucidate how salinity variations in ore-forming fluids modulate the adsorption onto calcite nanopore walls,thereby revealing the microscopic mechanisms governing ore fluid transport through calcite nano-fractures.The results show that the adsorption energy Eint of the solution on the calcite surface increased from -14,948.84±182.48 kcal/mol to -12,144.08±118.2 kcal/mol as salinity increased,which is conducive to the long-range transport of the fluid in the calcite nanopore.展开更多
This study integrates experimental investigation with molecular dynamics simulations to elucidate the hydrogen transport mechanisms in polyetheretherketone(PEEK)and polytetrafluoroethylene(PTFE),offering fundamental i...This study integrates experimental investigation with molecular dynamics simulations to elucidate the hydrogen transport mechanisms in polyetheretherketone(PEEK)and polytetrafluoroethylene(PTFE),offering fundamental insights into the barrier properties of high-performance polymeric materials.Experimental results demonstrate that PEEK exhibits superior hydrogen barrier performance compared to PTFE at both ambient and elevated temperatures.However,detailed molecular dynamics simulations uncover a distinctive,enthalpy-driven"high solubility-low diffusivity"transport mechanism:although PEEK displays higher hydrogen solubility due to its stronger thermodynamic affinity,its diffusion coefficient is markedly lower than that of PTFE.This mechanism remains operative across a broad operational temperature range(233 K to358 K),yet its influence on overall permeability is strongly temperature-dependent.At room and high temperatures,the exceptionally low diffusivity of PEEK governs the entire permeation process,establishing its effectiveness as a high-performance hydrogen barrier material.In contrast,under low-temperature conditions(e.g.,233 K),the general suppression of diffusion allows the high solubility of PEEK to dominate,resulting in greater overall permeability than PTFE and giving rise to a performance“reversal”phenomenon.This distinct transport behavior originates from the strong non-covalent interactions between hydrogen molecules and the aromatic rings as well as polar functional groups present in the amorphous regions of PEEK,which simultaneously enhance solubility and impose significant kinetic energy barriers.The"structure-mechanism"correlation framework established in this work provides a robust theoretical foundation for the rational design of next-generation hydrogen barrier materials tailored to specific operational temperature requirements.展开更多
基金financially supported by the National Natural Science Foundation of China(Nos.51909023 and 51775077)the Natural Science Foundation of Liaoning Province(No.2021-MS-140)the Fundamental Research Funds for the Central Universities(No.3132025114)。
文摘Ultra-high molecular weight polyethylene(UHMWPE)is a key material for marine applications owing to its outstanding self-lubrication and corrosion resistance.However,its long-term performance is compromised by plastic deformation in seawater.In this study,we performed a comparative analysis of the UHMWPE dynamics under seawater and water conditions to investigate the plastic deformation of UHMWPE induced by seawater.The results show that the plastic deformation of UHMWPE is amplified in seawater relative to the water conditions.Under thin fluid conditions,frictional interfaces exhibit a higher interfacial friction force and interaction energy in seawater than in water.Compared to freely diffused water molecules,hydrated ions occupy larger interchain spaces within polyethylene.Furthermore,the diffusion of hydrated ions weakens the interchain interactions,promoting more severe polyethylene chain rearrangement and accelerating seawater-induced plastic deformation in UHMWPE during friction.Furthermore,the diffused seawater accelerated the disentangling of the polyethylene chains and enhanced the orderly orientation distribution of polyethylene.Compared to free water molecules,the water molecules of hydrated ions exhibit enhanced attraction to free-flowing water molecules,thereby accelerating seawater flow across submerged UHMWPE surfaces.This flow enhancement promotes surface polyethylene chain mobility in seawater.
基金supported by the National Key R&D Program of China(2024YFA1208100,2021YFA1200102,2021YFA1200101,2023YFF1205803,and 2022YFE0128700)the National Natural Science Foundation of China(22173050 and 22595390)Beijing National Laboratory for Molecular Sciences(BNLMS-CXXM-202407).
文摘Single-molecule electroluminescence(SMEL)confines light emission to a well-defined molecular junction,creating a unique platform for probing light-matter interactions at the ultimate spatial limit.This perspective argues that four controllable levers—nanocavity plasmons,interface engineering,electric-field modulation,and molecular design—collectively govern the quantum efficiency,spectral characteristics,and excited-state dynamics of SMEL[1].This multifaceted control scheme opens up pathways to transformative technologies,including quantum light sources,single-molecule light-emitting diodes(LEDs),andprogrammable optoelectronic chips.
基金supported by the National Natural Science Foundation of China(Nos.22205105,61874053,22075136)National Key Basic Research Program of China(No.2020YFA0709900)Jiangsu Provincial Postgraduate Scientific Research Innovation Program(No.KYCX24_1649).
文摘Improving the optoelectronic behavior and stress-deformation stability of conjugated materials is crucial for the realization of their potential applications in flexible optoelectronics.To tune the emission behavior and mechanical property of molecular crystals simultaneously via supramolecular salt strategy is rarely reported,which is very important to improve their photophysical behavior and softness for the fabrication of flexible light-emitting device.Herein,supramolecular salt approach has been successfully applied to synthesize two elastic organic fluorescent crystals(CMOH-Py-Cl and CMOH-Py-Br)derived from non-emissive and brittle pyridine-substituted coumarin derivative(CMOH-Py).Their elastic properties can be attributed to the prevalent presence of numerous weak interactions introduced by halogen atoms,which are beneficial to the absorption and release of mechanical energy.Furthermore,density functional theory(DFT)calculations demonstrated a narrowing of the HOMO-LUMO energy gaps from CMOH-Py to CMOH-Py-Cl/CMOH-Py-Br via supramolecular salt approach.Finally,the application of flexible crystal materials in the field of optical waveguides has been investigated.The transformation of crystals in terms of photophysical and mechanical properties,achieved by the supramolecular salt approach,offers novel insights into the design and construction of flexible crystalline materials,providing a new path for the development of next-generation smart materials.
基金Supported by National Natural Science Foundation of China(21991093)。
文摘The coupling reactions of methanol and long-chain alkanes(n-dodecane,n-tetradecane and n-hexadecane)over CHA-type molecular sieves were studied in a fixed bed reactor.Over SAPO-34 and SSZ-13,it was found that the induction period of methanol conversion was shortened by the introduction of long-chain alkanes.However,the addition of long-chain alkanes had little influence on the product distribution.Polymethylbenzenes and the derivatives were the main retained species on spent SSZ-13 catalyst,while adamantanes were the main retained species on SAPO-34.This indicates that coking species formation was mainly related to the further transformation of long-chain alkane/methanol coupling products at acid sites of the molecular sieve.These findings provide valuable information of long chain alkanes conversion and methanol reaction behavior of induction period over small pore CHA molecular sieves.
文摘In this work,we proposed a strategy for the hydrolysis of native corn starch after the treatment of corn starch in an ionic liquid aqueous solution,and it is an awfully“green”and simple means to obtain starch with low molecular weight and amorphous state.X-ray diffraction results revealed that the natural starch crystalline region was largely disrupted by ionic liquid owing to the broken intermolecular and intramolecular hydrogen bonds.After hydrolysis,the morphology of starch changed from particles of native corn starch into little pieces,and their molecular weight could be effectively regulated during the hydrolysis process,and also the hydrolyzed starch samples exhibited decreased thermal stability with the extension of hydrolysis time.This work would counsel as a powerful tool for the development of native starch in realistic applications.
基金Supported by Natural Science Foundation of Shanxi Province (202203021221219)Research on the Construction of Scientific and Technological Innovation Think Tank of Shanxi Association for Science and Technology (KXKT202542)Planning Project under Commerce Statistical Society of China (2025STY122)。
文摘As a key component of shale oil,petroleum fractions,and chemical products,the oxidative pyrolysis behavior of paraffin directly influences energy conversion efficiency and the direction of process optimization.A deep understanding of its oxidative pyrolysis mechanism is crucial for addressing wax deposition in oil and gas extraction,enhancing product selectivity in cracking processes,and advancing novel clean fuel technologies.Traditional experimental methods face challenges in capturing transient free-radical reaction pathways at high temperatures,whereas molecular dynamics simulations offer a powerful approach to bridge the research gap in elucidating atomic-scale dynamic mechanisms.This database is constructed based on high-precision molecular dynamics simulations,comprising oxidative pyrolysis trajectory data for three paraffin models featuring different straight-chain hydrocarbon distributions within the temperature range of 2100-2500 K.The COMPASS force field was employed to optimize the initial structures,and the ReaxFF reactive force field was used to simulate the oxidative pyrolysis process.The database includes atomic trajectories,species evolution information,and reaction network analysis results for both heating and isothermal cracking processes,with a total data volume of approximately 141 GB(including 150000 atomic configuration frames).The data is stored in a hierarchical directory structure,supporting multi-scale oxidative pyrolysis mechanism studies and providing atomic-scale dynamic evidence for revealing carbon chain length effects and temperature sensitivity.
基金Supported by Chengdu Science and Technology ProjectResearch and Development of Key Production Technologies and Scientific and Technological Services for Characteristic Fruit Trees in Lezhi County,Ziyang City(Science and Technology Commissioner)(2025-YF05-00549-SN).
文摘[Objectives]To distinguish loquat flesh color,thereby guiding early-age selection in loquat hybrid progeny.[Methods]Molecular markers based on the phytoene synthase gene(PSY)of loquat were applied to a hybrid progeny population derived from a cross between‘Zaozhong 6’and a local wild white-fleshed loquat resource‘DB1’.[Results]Among the 49 hybrid progeny,24 were identified as white-fleshed loquat resources and 25 as yellow-fleshed loquat resources.[Conclusions]The molecular marker of the PSY gene can effectively distinguish loquat flesh color and is of significant importance for guiding early-age selection in loquat hybrid breeding.
基金The National Natural Science Foundation of China(Grant No.12462006)Beijing Institute of Structure and Environment Engineering Joint Innovation Fund(No.BQJJ202414).
文摘THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between crystallographic orientation,grain boundary(GB)proximity,and pore characteristics(size/location).This study compares single-crystal nickel models along[100],[110],and[111]orientations with equiaxed polycrystalline models containing 0,1,and 2.5 nm pores in surface and subsurface configurations.Our results reveal that crystallographic anisotropy manifests as a 24.4%higher elastic modulus and 22.2%greater hardness in[111]-oriented single crystals compared to[100].Pore-GB synergistic effects are found to dominate the deformation behavior:2.5 nm subsurface pores reduce hardness by 25.2%through stress concentration and dislocation annihilation at GBs,whereas surface pores enable mechanical recovery via accelerated dislocation generation post-collapse.Additionally,size-dependent deformation regimes were identified,with 1 nm pores inducing negligible perturbation due to rapid atomic rearrangement,in contrast with persistent softening in 2.5 nm pores.These findings establish atomic-scale design principles for defect engineering in nickel-based aerospace components,demonstrating how crystallographic orientation,pore configuration,and GB interactions collectively govern nanoindentation behavior.
文摘Molecular hydrogen(H2)demonstrates selective antioxidant and anti-inflammatory properties with therapeutic potential across musculoskeletal conditions including osteoarthritis,rheumatoid arthritis,exercise-induced muscle damage,chronic pain syndromes,tendinopathies,and muscle atrophy.This review critically evaluates preclinical and clinical evidence for H2 therapy and identifies research gaps.A comprehensive search of PubMed,EMBASE,and Cochrane Library(up to April 2025)yielded 45 eligible studies:25 preclinical and 20 clinical trials.Preclinical models consistently showed reductions in reactive oxygen species,inflammatory cytokines,and improved cell viability.Clinical trials reported symptomatic relief in osteoarthritis,decreased Disease Activity Score 28 in rheumatoid arthritis,and accelerated clearance of muscle damage markers.Delivery methods varied-hydrogen-rich water,gas inhalation,and saline infusion-hindering direct comparison.Mechanistic biomarkers were inconsistently reported,limiting understanding of target engagement.Common limitations included small sample sizes,short durations,and protocol heterogeneity.Despite these constraints,findings suggest H2 may serve as a promising adjunctive therapy via antioxidant,anti-inflammatory,and cytoprotective mechanisms.Future research should prioritize standardized delivery protocols,robust mechanistic endpoints,and longer-term randomized trials to validate clinical efficacy and optimize therapeutic strategies.
文摘Uveal melanoma(UM)is the most common intraocular cancer,with approximately 5.2 individuals per million affected annually in the United States.It represents approximately 3%of the global malignant melanoma cases,accounting for 80%of the overall noncutaneous melanomas.Clinically,it remains silent in about 30%of the cases;when symptomatic,it generally causes metamorphopsia(painless loss or distortion of vision)and/or photopsia(flashing or flickering of light in the visual field).Discoloration of the iris,astigmatism,glaucoma,and even blindness are other,less common clinical manifestations.Several pathophysiological mechanisms underlie the development of UM.Genetic mutations,involving especially the G protein subunit alpha q(GNAQ),guanine nucleotide-binding protein subunit alpha-11(GNA11),BRCA1 associated deubiquitinase 1(BAP1),splicing factor 3b subunit 1(SF3B1),and eukaryotic translation initiation factor 1A,X-linked(EIF1AX)genes as well as the MAPK/ERK signaling pathway genes,have been largely associated with the development of UM.Chromosomal aberrations,inflammatory and immunological alterations are often concurrent factors for the development and progression of UM.Therapies targeting specific genetic alterations and immunotherapy agents have been recently developed and introduced in clinical practice for the management of advanced-stage UMs.This review aims to present the latest advances in the clinical molecular pathology of UM,along with the resulting targeted,immunological,and other therapies that have been introduced or are currently under investigation.
基金supported by the National Natural Science Foundation of China(Grant No.U23A2022)the National Natural Science Foundation of China(Grant No.52474047)+2 种基金the Natural Science Foundation of Chongqing(Grant No.CSTB2024NSCQ-MSX0951)the Natural Science Foundation of Sichuan Province(Grant No.2025ZNSFSC1357)the National Science and Technology Major Project(Grant No.2025ZD1404307).
文摘Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under reservoir conditions require further investigation.This study employs Grand Canonical Monte Carlo(GCMC)and Molecular Dynamics(MD)simulations to quantify the adsorption and diffusion behaviors of CO_(2),N_(2),and CH_(4)in quartz nanopores over a pressure range of 1-24 MPa under varying water saturations and gas compositions.The results indicate that:(1)CO_(2)exhibits the broadest energy distribution and the strongest adsorption stability,occupying about 20%-30%more adsorption sites than CH_(4)or N_(2)and showing the least sensitivity to water saturation,with only a 30%reduction at 50%saturation,compared to 60%for CH_(4),giving CO_(2)a clear competitive advantage.(2)The adsorption and desorption behaviors are strongly pressure dependent,as increasing pressure reduces the adsorption layer area and shifts gas distribution from adsorption dominated to free phase.Competitive adsorption analysis reveals that while CO_(2)dominates displacement at low pressures,mixtures that contain N_(2)achieve higher CH_(4)desorption efficiency above 13 MPa by mitigating diffusion resistance.(3)A higher N_(2)fraction improves CH_(4)diffusion coefficients,thereby facilitating gas mobility and ensuring superior recovery performance under high-pressure conditions.This study advances the fundamental knowledge of microscale gas behavior in tight sandstones and supports the feasibility of impure CO_(2)injection as a practical strategy for sustainable gas production.
基金supported by the National Natural Science Foundation of China(32272557 and 32072500)the Major Basic Research Project of the Natural Science Foundation of Shandong Province(ZR2022ZD23 and ZR2024ZD07)+4 种基金the Shandong Province Key Research and Development Plan(2024CXGC010908 and 2024LZGCQY009)the Taishan Scholar Program of Shandong Province(tstp20221117)the Zaozhuang Major Scientific and Technological Innovation Project(2023GH12)the Science and Technology Innovation Guidance Project of the Ningxia Academy of Agriculture and Forestry Sciences(NKYG-25-21)the"First Class Discipline"Construction Project of Shandong Agricultural University(811).
文摘The apoplast is a critical interface where plants and pathogens engage in biochemical confrontation.Within this shared extracellular space,plant defense responses provoke countermeasures from pathogens.We introduce apoplastic interactive balance(AIB),a framework depicting the dynamic equilibrium that emerges from these interactions.AIB emphasizes that system-level functional stability arises from both balanced and divergent molecular strategies,with transient imbalances driving coevolutionary refinement.These interactions are classified into four modules:metabolites,proteins,small peptides,and extracellular vesicles(EVs).Across these modules,plants and pathogens deploy parallel molecular tactics shaped by adaptive coevolution.This conceptual view provides a foundation for hypothesis generation,comparative analysis among species,and the design of rational immune strategies.
基金supported by Research Project on Traditional Chinese Medicine in Heilongjiang Province in 2025(Research on the pharmacological substance basis of Huangqi Guizhi decoction in improving acute pulmonary embolism and lung injury based on the theory of“Diaphoresis and expanding meridian”No.ZHY2025-043).
文摘This study explored the therapeutic targets and molecular mechanisms of Huangqi Guizhi Decoction (HGD) in alleviatingpulmonary embolism (PE) by employing network pharmacology and molecular docking techniques. Firstly, the effective activecomponents of the Chinese herbs in HGD were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database(TCMSP), and their potential therapeutic targets were predicted using the Swiss Target Prediction platform. Subsequently, PErelatedtarget genes were obtained from the Online Mendelian Inheritance in Man (OMIM) database and GeneCards database.Then, the Wei Sheng Xin tool was used to generate a Venn diagram for identifying the common targets between the herb-relatedtargets and PE-related targets. After screening these common targets, a “drug-component-target network” and a protein-proteininteraction (PPI) network were constructed. Furthermore, Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia ofGenes and Genomes (KEGG) enrichment analysis were conducted on the intersecting targets, and molecular docking verificationwas performed using AutoDockTools and PyMol software. Finally, 20 active components were screened from Astragali Radix, 7from Cinnamomi Ramulus, 13 from Paeoniae Radix Alba, 5 from Zingiberis Rhizoma Recens, and 29 from Jujubae Fructus, witha total of 983 therapeutic targets. Among these targets, 134 were associated with PE, and protein kinase B1 (AKT1), mitogenactivatedprotein kinase 1 (MAPK1), and transformation-related protein 53 (TP53) served as the core targets. The results of GOand KEGG enrichment analyses indicated that the alleviation of PE by HGD is mainly related to pathways including immuneresponse, regulation of gene expression, atherosclerosis, and tumorigenesis. Molecular docking results showed that the keyactive components in HGD could bind to the core targets spontaneously and stably. This study revealed that HGD may alleviatesymptoms in PE patients by regulating signaling pathways, modulating platelet function to exert anticoagulant effects, andregulating the expression of anti-inflammatory genes, which provided a direction for subsequent experimental research.
基金financially supported by the National Natural Science Foundation of China(Nos.52173020 and 52573023)。
文摘Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.
基金supported by National Natural Science Foundation of China(No.82404417)State Key Laboratory of National Security Specially Needed Medicines Program(No.LTMC2022Zz006).
文摘The von Hippel-Lindau tumor suppressor(VHL)has been extensively used to develop degraders targeting numerous proteins of interest.However,studies on the rational design of VHL-proteolysis-targeting chimeras(PROTACs)remain scarce.This study aimed to develop strategies to investigate VHL-recruiting PROTACs connecting with varying attachment sites on VHL ligands,which could be utilized for KRAS^(G12C) degraders development and expanded to additional targets.We developed a molecular dynamics(MD)-based strategy to explore the stability of ternary complexes induced by KRAS^(G12C) PROTACs with four distinct attachment sites of VH032.We found a potent degrader namely YN14-H,linked to hydroxyl group on VH032 benzene ring,exhibited the most superior ability of inducing ternary complexes,reflected by the lowest dissociation constant(Kd)for ternary complex induction and the highest AlphaScreen(AS)-based interaction.YN14-H inhibited cell growth with low nanomolar half maximal inhibitory concentration(IC_(50))and half maximal degradation concentration(DC_(50))values as well as>98%of maximum degradation(D_(max))in NCI-H358 and MIA PaCa-2 cells harboring KRAS^(G12C)-mutation.Mechanistically,YN14-H significantly induced apoptosis and inhibited the migratory capacity.Notably,YN14-H demonstrated favorable pharmacokinetic properties and excellent antitumor activity in vivo.Furthermore,bromodomain-containing protein 7(BRD7)and Bruton tyrosine kinase(BTK)degraders attached to distinct sites on VH032 further verified the rationality and universality of our MD-based strategies.Our findings demonstrated that YN14-H could serve as a promising candidate for the treatment of tumors with KRAS^(G12C)-mutation and present a strategy for the rational design of VHL-recruiting PROTACs that target additional proteins at distinct attachment sites.
文摘Colorectal cancer(CRC)is one of the most molecularly heterogeneous malignancies,with complexity that extends far beyond traditional histopathological classifications.The consensus molecular subtypes(CMS)established in 2015 brought a marked advancement in the taxonomy of CRC,consolidating six classification systems into four novel subtypes,which focus on vital gene expression patterns and clinical and prognostic outcomes.However,nearly a decade of clinical experience with CMS classification has revealed fundamental limitations that underscore the inadequacy of any single classification system for capturing the full spectrum of CRC biology.The inherent challenges of the current paradigm are multifaceted.In the CMS classification,mixed phenotypes that remain unclassifiable constitute 13%of CRC cases.This reflects the remarkable heterogeneity that CRC shows.The tumor budding regions reflect the molecular shift due to CMS 2 to CMS 4 switching,causing further heterogeneity.Moreover,the reliance on bulk RNA sequencing fails to capture the spatial organization of molecular signatures within tumors and the critical contributions of the tumor microenvironment.Recent technological advances in spatial transcriptomics,singlecell RNA sequencing,and multi-omic integration have revealed the limitations of transcriptome-only classifications.The emergence of CRC intrinsic subtypes that attempt to remove microenvironmental contributions,pathway-derived subtypes,and stem cell-based classifications demonstrates the field’s recognition that multiple complementary classification systems are necessary.These newer molecular subtypes are not discrete categories but biological continua,thus highlighting that the vast molecular landscape is a tapestry of interlinked features,not rigid subtypes.Multiple technical hurdles cause difficulty in implementing the clinical translation of these newer molecular subtypes,including gene signature complexity,platform-dependent variations,and the difficulty of getting and preserving fresh frozen tissue.CMS 4 shows a poor prognostic outcome among the CMS subtypes,while CMS 1 is associated with poor survival in metastatic cases.However,the predictive value for definitive therapy remains subdued.Looking forward,the integration of artificial intelligence,liquid biopsy approaches,and real-time molecular monitoring promises to enable dynamic,multi-dimensional tumor characterization.The temporal and spatial complexity can only be captured by complementary molecular taxonomies rather than a single,unified system of CRC classification.Such an approach recognizes that different clinical questions–prognosis,treatment selection,resistance prediction–may require different molecular lenses,each optimized for specific clinical applications.This editorial advocates for a revolutionary change from pursuing a single“best”classification system toward a diverse approach that welcomes the molecular mosaic of CRC.Only through such comprehensive molecular characterization can we hope to achieve the promise of precision oncology for the diverse spectrum of patients with CRC.
基金financially supported by the National Natural Science Foundation of China(Nos.52303298 and 52233002)。
文摘UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.
基金supported by The Scientific and technological innovation capacity building project of Beijing Academy of Agriculture and Forestry Sciences(Grant Nos.KJCX20251011,PT2025-31)the National Natural Science Foundation of China(Grant No.32402610)Chinese Universities Scientific Fund(Grant Nos.2024TC162,2025TC154).
文摘Members of genus Chrysanthemum,comprising approximately 40 species,hold economic significance as edible,medicinal,and ornamental plants.Among these species,Chrysanthemum indicum and the cultivated chrysanthemum C.morifolium have been used for tea and traditional Chinese medicine to treat common cold symptoms,impaired vision,dizziness,and skin irritation.The medicinal properties of chrysanthemum are primarily derived from its bioactive compounds,including flavonoids.
基金financed jointly by the National Major Science and Technology Special Project on Deep Earth Exploration(2024ZD1001701-5)the National Natural Science Foundation of China(42472127,42172086)+2 种基金the Yunnan Major Project of Basic Research(202401BN070001-002)Yunnan Mineral Resources Prediction and Evaluation Engineering Research Center(2011)Innovation Team Program of Kunming University of Science and Technology,Yunnan Province。
文摘The migration mechanisms of ore-forming fluids have long been a focus in the field of ore deposit studies.Calcite is ubiquitously present in various types of rocks in the lithosphere,and the underlying mechanisms of its influence on fluid migration are of crucial importance.While previous studies have revealed that salinity changes can modulate fluid migration,the underlying mechanisms remain poorly understood.We employ molecular dynamics simulations to elucidate how salinity variations in ore-forming fluids modulate the adsorption onto calcite nanopore walls,thereby revealing the microscopic mechanisms governing ore fluid transport through calcite nano-fractures.The results show that the adsorption energy Eint of the solution on the calcite surface increased from -14,948.84±182.48 kcal/mol to -12,144.08±118.2 kcal/mol as salinity increased,which is conducive to the long-range transport of the fluid in the calcite nanopore.
基金financially supported by the National Natural Science Foundation of China(No.5247401)the Research and Technology Development Project of the China National Petroleum Corporation(No.2021DJ5002(JT))。
文摘This study integrates experimental investigation with molecular dynamics simulations to elucidate the hydrogen transport mechanisms in polyetheretherketone(PEEK)and polytetrafluoroethylene(PTFE),offering fundamental insights into the barrier properties of high-performance polymeric materials.Experimental results demonstrate that PEEK exhibits superior hydrogen barrier performance compared to PTFE at both ambient and elevated temperatures.However,detailed molecular dynamics simulations uncover a distinctive,enthalpy-driven"high solubility-low diffusivity"transport mechanism:although PEEK displays higher hydrogen solubility due to its stronger thermodynamic affinity,its diffusion coefficient is markedly lower than that of PTFE.This mechanism remains operative across a broad operational temperature range(233 K to358 K),yet its influence on overall permeability is strongly temperature-dependent.At room and high temperatures,the exceptionally low diffusivity of PEEK governs the entire permeation process,establishing its effectiveness as a high-performance hydrogen barrier material.In contrast,under low-temperature conditions(e.g.,233 K),the general suppression of diffusion allows the high solubility of PEEK to dominate,resulting in greater overall permeability than PTFE and giving rise to a performance“reversal”phenomenon.This distinct transport behavior originates from the strong non-covalent interactions between hydrogen molecules and the aromatic rings as well as polar functional groups present in the amorphous regions of PEEK,which simultaneously enhance solubility and impose significant kinetic energy barriers.The"structure-mechanism"correlation framework established in this work provides a robust theoretical foundation for the rational design of next-generation hydrogen barrier materials tailored to specific operational temperature requirements.
