FY-3G is the first polar-orbiting satellite equipped with a precipitation measurement radar(PMR)operating at Ku-andKa-band frequencies in China.In this study,we compare the reflectivity data from the FY-3G PMR Ku prod...FY-3G is the first polar-orbiting satellite equipped with a precipitation measurement radar(PMR)operating at Ku-andKa-band frequencies in China.In this study,we compare the reflectivity data from the FY-3G PMR Ku product and groundbasedradars(GRs)during 2024.Also,the FY-3G PMR is used as a third-party reference to evaluate the reflectivityconsistency among different GRs.The FY-3G PMR and GRs share similarities in their general distribution,characteristics,and intensity of reflectivity in strong precipitation cloud systems,though the former presents less detailed system structure.Systematic deviations between the FY-3G PMR and GRs and between GRs are comparable,albeit the reflectivity of the FY-3G PMR is generally slightly stronger than that of GRs(especially X-band GRs),with a mean bias ranging from 0.7 to 1.7dB.S-band GRs exhibit the smallest systematic deviation(STD=3.09 dB)from the FY-3G PMR,whereas the X-band GRsshow the largest(STD=3.61 dB),indirectly indicating the highest internal consistency among S-band GRs and the lowestamong X-band GRs.Besides,both S-and C-band GRs display similar deviations when paired with the FY-3G PMR as wellas when paired with their adjacent S/C-band GRs,suggesting good consistency between these two bands.In contrast,XbandGRs exhibit relatively poor consistency with S-band GRs and the FY-3G PMR,showing a deviation ranging from 3.0to 4.6 dB.展开更多
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.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
This study develops a surrogate super-resolution(SR)framework that accelerates finite element method(FEM)-based computational fluid dynamics(CFD)using deep learning.High-resolution(HR)FEM-based CFDremains computationa...This study develops a surrogate super-resolution(SR)framework that accelerates finite element method(FEM)-based computational fluid dynamics(CFD)using deep learning.High-resolution(HR)FEM-based CFDremains computationally prohibitive for time-sensitive applications,including patient-specific aneurysm hemodynamics where rapid turnaround is valuable.The proposed pipeline learns to reconstruct HR velocity-magnitude fields fromlow-resolution(LR)FEM solutions generated under the same governing equations and boundary conditions.It consistsof three modules:(i)offline pre-training of a residual network on representative vascular geometries;(ii)lightweightfine-tuning to adapt the pretrained model to geometric variability,including patient-specific aneurysm morphologies;and(iii)an unstructured-to-structured sampling strategy with region-of-interest upsampling that concentrates resolution in flow-critical zones(e.g.,the aneurysm sac)rather than the full domain.This targeted reconstruction substantiallyreduces inference and post-processing cost while preserving key HR flow features.Experiments on cerebral aneurysmmodels show that HR velocity-magnitude fields can be recovered with accuracy comparable to direct HR simulationsat less than 1%of the direct HR simulation cost per analysis(LR simulation and SR inference),while adaptation to newgeometries requires only lightweight fine-tuning with limited target-specific HR data.While clinical endpoints andadditional variables(e.g.,pressure or wall-based metrics)are left for future work,the results indicate that the proposedsurrogate SR approach can streamline FEM-based CFD workflows toward near real-time hemodynamic analysis acrossmorphologically similar vascular models.展开更多
Urban Heat Island(UHI)effects are exacerbated by the expansion of impervious surfaces and loss of vegetation in urban centers,leading to elevated air and surface temperatures and reduced thermal comfort.Urban trees,th...Urban Heat Island(UHI)effects are exacerbated by the expansion of impervious surfaces and loss of vegetation in urban centers,leading to elevated air and surface temperatures and reduced thermal comfort.Urban trees,through shading and evapotranspiration,are among the most effective Nature-based Solutions(NbS)for passive cooling.This study assesses the cooling potential of selected tree species by analyzing their morphological and physiological traits using a combination of ENVI-met microclimate simulations and multiple regression modeling.A total of 15 urban tree species were selected from the literature and analyzed based on their dependency of their cooling efficacy.Later validated in urban setting by Envi-met simulations.Key traits,such as Leaf Area Index(LAI),canopy density,transpiration rate,tree height,rooting depth,and water availability,were analyzed.Multiple linear regression analysis was conducted to quantify the contribution of each trait to ambient temperature reduction.Results revealed that LAI(R^(2)=0.76,p<0.001)and transpiration rate(R^(2)=0.71,p<0.001)were the most significant predictors of daytime cooling,while canopy openness and tree height were more strongly correlated with nighttime heat dissipation.High-performing species,such as Ficus benghalensis,Azadirachta indica,and Samanea saman,demonstrated a maximum temperature reduction of 2.5-4.2℃,especially in compact,low-rise,and mid-rise zones.The study provides a quantitative trait-based framework for tree selection in urban greening initiatives and offers evidence to guide landscape planning and UHI mitigation strategies through scientifically informed plantation design.展开更多
As a representative insensitive high explosive,3-nitro-1,2,4-triazol-5-one(NTO)has garnered significant attention due to its ability to substantially reduce the risk of accidental detonation in munitions.However,its i...As a representative insensitive high explosive,3-nitro-1,2,4-triazol-5-one(NTO)has garnered significant attention due to its ability to substantially reduce the risk of accidental detonation in munitions.However,its inherent acidity induces severe interfacial corrosion of metal casings,thereby limiting its engineering applications.Based on the micro-corrosion mechanism of NTO on carbon steel(CS),this study designs an arginine-derived corrosion inhibitor,N2-[(phenylamino)thioxomethyl]-arginine(PTA).Electrochemical tests reveal that PTA exhibits an outstanding corrosion inhibition efficiency of 98.0%in NTO solution.Density functional theory(DFT)and molecular dynamics(MD)simulations elucidate the inhibition mechanism of PTA,demonstrating that it not only co-adsorbs with NTO^(−) onto the CS surface to form a dense and stable protective film but also disrupts the strong interactions between NTO^(−) and Fe,thereby suppressing nitro group-induced reduction,decomposition,and excessive surface oxidation.Furthermore,a PTA-loaded mesoporous silica(mSiO_(2))nanoparticles(NPs)-reinforced epoxy resin(EP)composite coating was constructed.Benefiting from the enhanced barrier properties of PTA@mSiO_(2) NPs and the synergistic effect between PTA and NTO^(−),the low-frequency impedance of the composite coating remained as high as 1.29×10^(9)Ω·cm^(2) after 30 days of immersion in NTO solution,exhibiting a two-order-of-magnitude improvement compared to the pure EP coating.This study proposes an effective corrosion control strategy to mitigate NTO-induced corrosion,providing insights into the development of advanced corrosion protection strategies for broader applications.展开更多
Space target imaging simulation technology is an important tool for space target detection and identification,with advantages that include high flexibility and low cost.However,existing space target imaging simulation...Space target imaging simulation technology is an important tool for space target detection and identification,with advantages that include high flexibility and low cost.However,existing space target imaging simulation technologies are mostly based on target magnitudes for simulations,making it difficult to meet image simulation requirements for different signal-to-noise ratio(SNR)needs.Therefore,design of a simulation method that generates target image sequences with various SNRs based on the optical detection system parameters will be important for faint space target detection research.Addressing the SNR calculation issue in optical observation systems,this paper proposes a ground-based detection image SNR calculation method using the optical system parameters.This method calculates the SNR of an observed image precisely using radiative transfer theory,the optical system parameters,and the observation environment parameters.An SNR-based target sequence image simulation method for ground-based detection scenarios is proposed.This method calculates the imaging SNR using the optical system parameters and establishes a model for conversion between the target’s apparent magnitude and image grayscale values,thereby enabling generation of target sequence simulation images with corresponding SNRs for different system parameters.Experiments show that the SNR obtained using this calculation method has an average calculation error of<1 dB when compared with the theoretical SNR of the actual optical system.Additionally,the simulation images generated by the imaging simulation method show high consistency with real images,which meets the requirements of faint space target detection algorithm research and provides reliable data support for development of related technologies.展开更多
Geological CO_(2) storage is a promising strategy for reducing greenhouse gas emissions and has become a growing focus of research and deployment.This paper presents numerical simulations of CO_(2) injection and stora...Geological CO_(2) storage is a promising strategy for reducing greenhouse gas emissions and has become a growing focus of research and deployment.This paper presents numerical simulations of CO_(2) injection and storage in a depleted gas reservoir within the B Depression and evaluates associated CO_(2) trapping mechanisms.In the base case,a constant injection rate of 3500 m^(3)/d over fifteen years resulted in a cumulative injection of 19.2×10^(6) m^(3).The CO_(2) plume expanded radially during injection and subsequently migrated up-dip under buoyancy forces.The final stored mass of CO_(2) in the reservoir was 10.6 million tonnes(Mt),representing less than 10% of its theoretical capacity.The plume was projected to reach the entrapment crest and the top of the reservoir within a century,indicating secure long-term containment.Structural,stratigraphic,and residual trapping dominate in Reservoir A(approximately 90%).Anticlinal closures with thick overlying mudstones in the Zhujiang Formation provide effective seals,further enhancing storage security.Reservoir properties and heterogeneity play a crucial role in controlling CO_(2) storage.However,reservoir heterogeneity exerts only a limited influence when intrinsic properties are favorable.Overall,the study and implementation of CO_(2) capture,utilization,and storage(CCUS)in China's offshore basins show promising prospects.展开更多
Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orien...Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.展开更多
The Global Precipitation Measurement(GPM)dual-frequency precipitation radar(DPR)products(Version 07A)are employed for a rigorous comparative analysis with ground-based operational weather radar(GR)networks.The reflect...The Global Precipitation Measurement(GPM)dual-frequency precipitation radar(DPR)products(Version 07A)are employed for a rigorous comparative analysis with ground-based operational weather radar(GR)networks.The reflectivity observed by GPM Ku PR is compared quantitatively against GR networks from CINRAD of China and NEXRAD of the United States,and the volume matching method is used for spatial matching.Additionally,a novel frequency correction method for all phases as well as precipitation types is used to correct the GPM Ku PR radar frequency to the GR frequency.A total of 20 GRs(including 10 from CINRAD and 10 from NEXRAD)are included in this comparative analysis.The results indicate that,compared with CINRAD matched data,NEXRAD exhibits larger biases in reflectivity when compared with the frequency-corrected Ku PR.The root-mean-square difference for CINRAD is calculated at 2.38 d B,whereas for NEXRAD it is 3.23 d B.The mean bias of CINRAD matched data is-0.16 d B,while the mean bias of NEXRAD is-2.10 d B.The mean standard deviation of bias for CINRAD is 2.15 d B,while for NEXRAD it is 2.29 d B.This study effectively assesses weather radar data in both the United States and China,which is crucial for improving the overall consistency of global precipitation estimates.展开更多
Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a s...Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a suitable approach to predict the rockburst tendency at the preliminary stage becomes very important.In this study,an integrated methodology combining 3D initial stress inversion and rockburst tendency prediction was developed and subsequently applied to a case study of the Sangzhuling Tunnel on the Sichuan–Tibet Railway.The numerical modelling involved inverting the initial stress field using a multiple linear regression method.The tunnel excavation was simulated separately by FDM and DEM,based on a stress boundary condition from the inverted stress field.The comparative analysis demonstrates that the rockburst ratio calculated using DEM(76.70%)exhibits a slight increase compared to FDM(75.38%),and the rockburst location is consistent with the actual situation.This suggests that DEM is more suitable for simulating the stress redistribution during excavation in a jointed rock mass.The numerical simulation combined with the deviatoric stress approach effectively predicts rockburst tendency,meeting the engineering requirements.Despite its limitations,numerical simulation remains a reliable method for predicting rock bursts.展开更多
In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen（AO） irradiation was developed in our laboratory. Some Kapton film...In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen（AO） irradiation was developed in our laboratory. Some Kapton film samples were subjected to AO beam generated by this facility. The Kapton films before and after AO exposure were analyzed comparatively using optical microscopy, scanning electronic microscopy, atomic force microscopy, high-precision microbalance, and X-ray photoelectron spectroscopy. The experimental results indicate that the transmittance of Kapton film will be reduced by AO irradiation notably, and its color deepens from pale yellow to brown. Surface roughness of the AO-treated sample is already increased obviously after AO irradiation for 5 hours, and exhibits a flannel-like appearance after 15 hours’ exposure in AO beam. The imide rings and benzene rings in kapton molecule are partially decomposed, and some new bonds form during AO irradiation. The mass loss of kapton film increases linearly with the increase of AO fluence, which is resulted from the formation of volatile products, such as CO, CO2 and NOx. The breakage in structure and degradation in properties of AO-treated Kapton film can be attributed to the integrated effect ofimpaction and oxidization of AO beam. The test results agree well with the space flight experimental data.展开更多
The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the ...The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the factors controlling their development remain subjects of debate.This paper,based on seismic profile analysis,employs physical simulation experiments to establish a'wedge'type subduction model.The study explores the influence of the initial wedge angle,horizontal sand layer thickness,and the presence or absence of a decollement layer on the structural styles of the thrust wedge.Experimental results indicate that as the initial wedge angle decreases from 11°to 8°,the lateral growth of the thrust wedge increases,whereas vertical growth diminishes.When the horizontal sand layer thickness is reduced from 4.5 cm to 3.0 cm,the spacing between the frontal thrusts decreases and the number of thrust faults increases.Both lateral and vertical growth are relatively reduced,resulting in a smaller thrust wedge.When a decollement layer is present,the structural style exhibits layered deformation.The decollement layer constrains the development of back thrusts and promotes the localized formation of frontal thrusts.In conclusion,the imbricate thrust faults at the frontal edge of the Makran accretionary wedge are primarily controlled by the characteristics of the wedge itself and the presence of the decollement layer.展开更多
Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mec...Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.展开更多
The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical b...The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene(SBS)matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations.Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase.The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios,concentrations,and domain sizes of the triblock copolymer SBS.Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites,guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.展开更多
To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stabil...To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.展开更多
Accurate cloud classification plays a crucial role in aviation safety,climate monitoring,and localized weather forecasting.Current research has been focusing on machine learning techniques,particularly deep learning b...Accurate cloud classification plays a crucial role in aviation safety,climate monitoring,and localized weather forecasting.Current research has been focusing on machine learning techniques,particularly deep learning based model,for the types identification.However,traditional approaches such as convolutional neural networks(CNNs)encounter difficulties in capturing global contextual information.In addition,they are computationally expensive,which restricts their usability in resource-limited environments.To tackle these issues,we present the Cloud Vision Transformer(CloudViT),a lightweight model that integrates CNNs with Transformers.The integration enables an effective balance between local and global feature extraction.To be specific,CloudViT comprises two innovative modules:Feature Extraction(E_Module)and Downsampling(D_Module).These modules are able to significantly reduce the number of model parameters and computational complexity while maintaining translation invariance and enhancing contextual comprehension.Overall,the CloudViT includes 0.93×10^(6)parameters,which decreases more than ten times compared to the SOTA(State-of-the-Art)model CloudNet.Comprehensive evaluations conducted on the HBMCD and SWIMCAT datasets showcase the outstanding performance of CloudViT.It achieves classification accuracies of 98.45%and 100%,respectively.Moreover,the efficiency and scalability of CloudViT make it an ideal candidate for deployment inmobile cloud observation systems,enabling real-time cloud image classification.The proposed hybrid architecture of CloudViT offers a promising approach for advancing ground-based cloud image classification.It holds significant potential for both optimizing performance and facilitating practical deployment scenarios.展开更多
Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)mole...Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.展开更多
基金supported by the Innovation and Development Special Project of the China Meteorological Administration(Grant No.CXFZ2024J058)the Guangdong Province Basic and Applied Basic Research Foundation Meteorological Joint Fund Project(Grant No.2024A1515510036)+1 种基金the National Key R&D Program of China(Grant No.2022YFC3004101)the Technical Innovation Team Project of Guangzhou Meteorological Satellite Ground Station(Grant No.CXTD202401).
文摘FY-3G is the first polar-orbiting satellite equipped with a precipitation measurement radar(PMR)operating at Ku-andKa-band frequencies in China.In this study,we compare the reflectivity data from the FY-3G PMR Ku product and groundbasedradars(GRs)during 2024.Also,the FY-3G PMR is used as a third-party reference to evaluate the reflectivityconsistency among different GRs.The FY-3G PMR and GRs share similarities in their general distribution,characteristics,and intensity of reflectivity in strong precipitation cloud systems,though the former presents less detailed system structure.Systematic deviations between the FY-3G PMR and GRs and between GRs are comparable,albeit the reflectivity of the FY-3G PMR is generally slightly stronger than that of GRs(especially X-band GRs),with a mean bias ranging from 0.7 to 1.7dB.S-band GRs exhibit the smallest systematic deviation(STD=3.09 dB)from the FY-3G PMR,whereas the X-band GRsshow the largest(STD=3.61 dB),indirectly indicating the highest internal consistency among S-band GRs and the lowestamong X-band GRs.Besides,both S-and C-band GRs display similar deviations when paired with the FY-3G PMR as wellas when paired with their adjacent S/C-band GRs,suggesting good consistency between these two bands.In contrast,XbandGRs exhibit relatively poor consistency with S-band GRs and the FY-3G PMR,showing a deviation ranging from 3.0to 4.6 dB.
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
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.
文摘This study develops a surrogate super-resolution(SR)framework that accelerates finite element method(FEM)-based computational fluid dynamics(CFD)using deep learning.High-resolution(HR)FEM-based CFDremains computationally prohibitive for time-sensitive applications,including patient-specific aneurysm hemodynamics where rapid turnaround is valuable.The proposed pipeline learns to reconstruct HR velocity-magnitude fields fromlow-resolution(LR)FEM solutions generated under the same governing equations and boundary conditions.It consistsof three modules:(i)offline pre-training of a residual network on representative vascular geometries;(ii)lightweightfine-tuning to adapt the pretrained model to geometric variability,including patient-specific aneurysm morphologies;and(iii)an unstructured-to-structured sampling strategy with region-of-interest upsampling that concentrates resolution in flow-critical zones(e.g.,the aneurysm sac)rather than the full domain.This targeted reconstruction substantiallyreduces inference and post-processing cost while preserving key HR flow features.Experiments on cerebral aneurysmmodels show that HR velocity-magnitude fields can be recovered with accuracy comparable to direct HR simulationsat less than 1%of the direct HR simulation cost per analysis(LR simulation and SR inference),while adaptation to newgeometries requires only lightweight fine-tuning with limited target-specific HR data.While clinical endpoints andadditional variables(e.g.,pressure or wall-based metrics)are left for future work,the results indicate that the proposedsurrogate SR approach can streamline FEM-based CFD workflows toward near real-time hemodynamic analysis acrossmorphologically similar vascular models.
文摘Urban Heat Island(UHI)effects are exacerbated by the expansion of impervious surfaces and loss of vegetation in urban centers,leading to elevated air and surface temperatures and reduced thermal comfort.Urban trees,through shading and evapotranspiration,are among the most effective Nature-based Solutions(NbS)for passive cooling.This study assesses the cooling potential of selected tree species by analyzing their morphological and physiological traits using a combination of ENVI-met microclimate simulations and multiple regression modeling.A total of 15 urban tree species were selected from the literature and analyzed based on their dependency of their cooling efficacy.Later validated in urban setting by Envi-met simulations.Key traits,such as Leaf Area Index(LAI),canopy density,transpiration rate,tree height,rooting depth,and water availability,were analyzed.Multiple linear regression analysis was conducted to quantify the contribution of each trait to ambient temperature reduction.Results revealed that LAI(R^(2)=0.76,p<0.001)and transpiration rate(R^(2)=0.71,p<0.001)were the most significant predictors of daytime cooling,while canopy openness and tree height were more strongly correlated with nighttime heat dissipation.High-performing species,such as Ficus benghalensis,Azadirachta indica,and Samanea saman,demonstrated a maximum temperature reduction of 2.5-4.2℃,especially in compact,low-rise,and mid-rise zones.The study provides a quantitative trait-based framework for tree selection in urban greening initiatives and offers evidence to guide landscape planning and UHI mitigation strategies through scientifically informed plantation design.
文摘As a representative insensitive high explosive,3-nitro-1,2,4-triazol-5-one(NTO)has garnered significant attention due to its ability to substantially reduce the risk of accidental detonation in munitions.However,its inherent acidity induces severe interfacial corrosion of metal casings,thereby limiting its engineering applications.Based on the micro-corrosion mechanism of NTO on carbon steel(CS),this study designs an arginine-derived corrosion inhibitor,N2-[(phenylamino)thioxomethyl]-arginine(PTA).Electrochemical tests reveal that PTA exhibits an outstanding corrosion inhibition efficiency of 98.0%in NTO solution.Density functional theory(DFT)and molecular dynamics(MD)simulations elucidate the inhibition mechanism of PTA,demonstrating that it not only co-adsorbs with NTO^(−) onto the CS surface to form a dense and stable protective film but also disrupts the strong interactions between NTO^(−) and Fe,thereby suppressing nitro group-induced reduction,decomposition,and excessive surface oxidation.Furthermore,a PTA-loaded mesoporous silica(mSiO_(2))nanoparticles(NPs)-reinforced epoxy resin(EP)composite coating was constructed.Benefiting from the enhanced barrier properties of PTA@mSiO_(2) NPs and the synergistic effect between PTA and NTO^(−),the low-frequency impedance of the composite coating remained as high as 1.29×10^(9)Ω·cm^(2) after 30 days of immersion in NTO solution,exhibiting a two-order-of-magnitude improvement compared to the pure EP coating.This study proposes an effective corrosion control strategy to mitigate NTO-induced corrosion,providing insights into the development of advanced corrosion protection strategies for broader applications.
基金supported by Open Fund of National Key Laboratory of Deep Space Exploration(NKDSEL2024014)by Civil Aerospace Pre-research Project of State Administration of Science,Technology and Industry for National Defence,PRC(D040103).
文摘Space target imaging simulation technology is an important tool for space target detection and identification,with advantages that include high flexibility and low cost.However,existing space target imaging simulation technologies are mostly based on target magnitudes for simulations,making it difficult to meet image simulation requirements for different signal-to-noise ratio(SNR)needs.Therefore,design of a simulation method that generates target image sequences with various SNRs based on the optical detection system parameters will be important for faint space target detection research.Addressing the SNR calculation issue in optical observation systems,this paper proposes a ground-based detection image SNR calculation method using the optical system parameters.This method calculates the SNR of an observed image precisely using radiative transfer theory,the optical system parameters,and the observation environment parameters.An SNR-based target sequence image simulation method for ground-based detection scenarios is proposed.This method calculates the imaging SNR using the optical system parameters and establishes a model for conversion between the target’s apparent magnitude and image grayscale values,thereby enabling generation of target sequence simulation images with corresponding SNRs for different system parameters.Experiments show that the SNR obtained using this calculation method has an average calculation error of<1 dB when compared with the theoretical SNR of the actual optical system.Additionally,the simulation images generated by the imaging simulation method show high consistency with real images,which meets the requirements of faint space target detection algorithm research and provides reliable data support for development of related technologies.
基金funded by the National Natural Science Foundation of China(Grant No.42102169)the Shaanxi Province key Research and Development Project(Grant No.2023-ZDLSF-64)+1 种基金the Scientific Research and Technological Development Project of China National Logging Corporation(Grant No.25ZYCJSG013-2504)the Youth Science and Technology Special Fund of PetroChina(Grant No.2024DQ03172)。
文摘Geological CO_(2) storage is a promising strategy for reducing greenhouse gas emissions and has become a growing focus of research and deployment.This paper presents numerical simulations of CO_(2) injection and storage in a depleted gas reservoir within the B Depression and evaluates associated CO_(2) trapping mechanisms.In the base case,a constant injection rate of 3500 m^(3)/d over fifteen years resulted in a cumulative injection of 19.2×10^(6) m^(3).The CO_(2) plume expanded radially during injection and subsequently migrated up-dip under buoyancy forces.The final stored mass of CO_(2) in the reservoir was 10.6 million tonnes(Mt),representing less than 10% of its theoretical capacity.The plume was projected to reach the entrapment crest and the top of the reservoir within a century,indicating secure long-term containment.Structural,stratigraphic,and residual trapping dominate in Reservoir A(approximately 90%).Anticlinal closures with thick overlying mudstones in the Zhujiang Formation provide effective seals,further enhancing storage security.Reservoir properties and heterogeneity play a crucial role in controlling CO_(2) storage.However,reservoir heterogeneity exerts only a limited influence when intrinsic properties are favorable.Overall,the study and implementation of CO_(2) capture,utilization,and storage(CCUS)in China's offshore basins show promising prospects.
基金supported by the National Natural Science Foundation of China (Grant No.11574244 for G.Y.G.)the XJTU Research Fund for AI Science (Grant No.2025YXYC011 for G.Y.G.)the Hong Kong Global STEM Professorship Scheme (for X.C.Z.)。
文摘Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.
基金funded by the National Key Research and Development Program of China(Grant No.2023YFB3907500)the National Natural Science Foundation(Grant No.42330602)the“Fengyun Satellite Remote Sensing Product Validation and Verification”Youth Innovation Team of the China Meteorological Administration(Grant No.CMA2023QN12)。
文摘The Global Precipitation Measurement(GPM)dual-frequency precipitation radar(DPR)products(Version 07A)are employed for a rigorous comparative analysis with ground-based operational weather radar(GR)networks.The reflectivity observed by GPM Ku PR is compared quantitatively against GR networks from CINRAD of China and NEXRAD of the United States,and the volume matching method is used for spatial matching.Additionally,a novel frequency correction method for all phases as well as precipitation types is used to correct the GPM Ku PR radar frequency to the GR frequency.A total of 20 GRs(including 10 from CINRAD and 10 from NEXRAD)are included in this comparative analysis.The results indicate that,compared with CINRAD matched data,NEXRAD exhibits larger biases in reflectivity when compared with the frequency-corrected Ku PR.The root-mean-square difference for CINRAD is calculated at 2.38 d B,whereas for NEXRAD it is 3.23 d B.The mean bias of CINRAD matched data is-0.16 d B,while the mean bias of NEXRAD is-2.10 d B.The mean standard deviation of bias for CINRAD is 2.15 d B,while for NEXRAD it is 2.29 d B.This study effectively assesses weather radar data in both the United States and China,which is crucial for improving the overall consistency of global precipitation estimates.
基金financially supported by the State Key Laboratory of Geohazard Prevention and Geoenvironment Protection(Chengdu University of Technology)(Grant No.SKLGP2020Z007)。
文摘Deeply buried mountain tunnels are often exposed to the risk of rock bursts,which always cause serious damage to the supporting structures and threaten the safety of the engineers.Due to the limited data available,a suitable approach to predict the rockburst tendency at the preliminary stage becomes very important.In this study,an integrated methodology combining 3D initial stress inversion and rockburst tendency prediction was developed and subsequently applied to a case study of the Sangzhuling Tunnel on the Sichuan–Tibet Railway.The numerical modelling involved inverting the initial stress field using a multiple linear regression method.The tunnel excavation was simulated separately by FDM and DEM,based on a stress boundary condition from the inverted stress field.The comparative analysis demonstrates that the rockburst ratio calculated using DEM(76.70%)exhibits a slight increase compared to FDM(75.38%),and the rockburst location is consistent with the actual situation.This suggests that DEM is more suitable for simulating the stress redistribution during excavation in a jointed rock mass.The numerical simulation combined with the deviatoric stress approach effectively predicts rockburst tendency,meeting the engineering requirements.Despite its limitations,numerical simulation remains a reliable method for predicting rock bursts.
基金Funded by the Distinguished Young Scholars of NSFC(51125023)the Major State Basic Research Development Programof China(2011CB013405)the Natural Science Foundation of Beijing City(3120001)
文摘In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen（AO） irradiation was developed in our laboratory. Some Kapton film samples were subjected to AO beam generated by this facility. The Kapton films before and after AO exposure were analyzed comparatively using optical microscopy, scanning electronic microscopy, atomic force microscopy, high-precision microbalance, and X-ray photoelectron spectroscopy. The experimental results indicate that the transmittance of Kapton film will be reduced by AO irradiation notably, and its color deepens from pale yellow to brown. Surface roughness of the AO-treated sample is already increased obviously after AO irradiation for 5 hours, and exhibits a flannel-like appearance after 15 hours’ exposure in AO beam. The imide rings and benzene rings in kapton molecule are partially decomposed, and some new bonds form during AO irradiation. The mass loss of kapton film increases linearly with the increase of AO fluence, which is resulted from the formation of volatile products, such as CO, CO2 and NOx. The breakage in structure and degradation in properties of AO-treated Kapton film can be attributed to the integrated effect ofimpaction and oxidization of AO beam. The test results agree well with the space flight experimental data.
基金the National Natural Science Foundation of China(No.42076069)。
文摘The frontal edge of the Makran accretionary wedge is characterized by the development of multiple imbricate thrust faults trending E-W and relatively parallel.However,the mechanisms underlying their formation and the factors controlling their development remain subjects of debate.This paper,based on seismic profile analysis,employs physical simulation experiments to establish a'wedge'type subduction model.The study explores the influence of the initial wedge angle,horizontal sand layer thickness,and the presence or absence of a decollement layer on the structural styles of the thrust wedge.Experimental results indicate that as the initial wedge angle decreases from 11°to 8°,the lateral growth of the thrust wedge increases,whereas vertical growth diminishes.When the horizontal sand layer thickness is reduced from 4.5 cm to 3.0 cm,the spacing between the frontal thrusts decreases and the number of thrust faults increases.Both lateral and vertical growth are relatively reduced,resulting in a smaller thrust wedge.When a decollement layer is present,the structural style exhibits layered deformation.The decollement layer constrains the development of back thrusts and promotes the localized formation of frontal thrusts.In conclusion,the imbricate thrust faults at the frontal edge of the Makran accretionary wedge are primarily controlled by the characteristics of the wedge itself and the presence of the decollement layer.
基金supported by the Natural Science Foundation of Hebei Province(E2024209052)the Youth Scholars Promotion Plan of North China University of Science and Technology(QNTJ202307).
文摘Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.
基金financially supported by the National Natural Science Foundation of China(Nos.52273019,62173065,22133002,22273031,and 12274056)Fundamental Research Funds for the Central Universities(No.04442024074)+2 种基金NationalKey R&D Program of China(No.2022YFB3707300)Beijing Natural Science Foundation(No.4242040)Scientific Research Funds Project of Liaoning Provincial Department of Education(No.LJKZ0034)。
文摘The strategic dispersion of carbon nanotubes(CNTs)within triblock copolymer matrix is key to fabricating nanocomposites with the desired electrical properties.This study investigated the self-assembly and electrical behavior of a polystyrene-polybutadiene-polystyrene(SBS)matrix with CNTs of different aspect ratios using hybrid particle-field molecular dynamics simulations.Structural factor analysis of the nanocomposites indicated that CNTs with higher aspect ratios promoted the transition of the SBS matrix from a bicontinuous to a lamellar phase.The resistor network algorithm method showed that the electrical conductivity of SBS and CNTs nanocomposites was influenced by the interplay between the CNTs aspect ratios,concentrations,and domain sizes of the triblock copolymer SBS.Our research sheds light on the relationship between CNTs dispersion and the electrical behavior of SBS/CNTs nanocomposites,guiding the engineering of materials to achieve desired electrical properties through the modulation of CNTs aspect ratios and tailored sizing of triblock copolymer domains.
文摘To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency.
基金funded by Innovation and Development Special Project of China Meteorological Administration(CXFZ2022J038,CXFZ2024J035)Sichuan Science and Technology Program(No.2023YFQ0072)+1 种基金Key Laboratory of Smart Earth(No.KF2023YB03-07)Automatic Software Generation and Intelligent Service Key Laboratory of Sichuan Province(CUIT-SAG202210).
文摘Accurate cloud classification plays a crucial role in aviation safety,climate monitoring,and localized weather forecasting.Current research has been focusing on machine learning techniques,particularly deep learning based model,for the types identification.However,traditional approaches such as convolutional neural networks(CNNs)encounter difficulties in capturing global contextual information.In addition,they are computationally expensive,which restricts their usability in resource-limited environments.To tackle these issues,we present the Cloud Vision Transformer(CloudViT),a lightweight model that integrates CNNs with Transformers.The integration enables an effective balance between local and global feature extraction.To be specific,CloudViT comprises two innovative modules:Feature Extraction(E_Module)and Downsampling(D_Module).These modules are able to significantly reduce the number of model parameters and computational complexity while maintaining translation invariance and enhancing contextual comprehension.Overall,the CloudViT includes 0.93×10^(6)parameters,which decreases more than ten times compared to the SOTA(State-of-the-Art)model CloudNet.Comprehensive evaluations conducted on the HBMCD and SWIMCAT datasets showcase the outstanding performance of CloudViT.It achieves classification accuracies of 98.45%and 100%,respectively.Moreover,the efficiency and scalability of CloudViT make it an ideal candidate for deployment inmobile cloud observation systems,enabling real-time cloud image classification.The proposed hybrid architecture of CloudViT offers a promising approach for advancing ground-based cloud image classification.It holds significant potential for both optimizing performance and facilitating practical deployment scenarios.
基金supported by the National Natural Science Foundation of China(22438005,22108117).
文摘Self-assembly of block copolymers(BCPs)is highly intricate and is adsorbing extensive experimental and simulation efforts to reveal it for maximizing structural order and device performances.The coarse-grained(CG)molecular dynamics(MD)simulation offers a microscopic angle to view the self-assembly of BCPs.Although some molecular details are sacrificed during CG processes,this method exhibits remarkable computational efficiency.In this study,a comprehensive CG model for polystyrene-block-poly(2-vinylpyridine),PS-b-P2VP,one of the most extensively studied BCPs for its high Flory-Huggins interaction parameter,is constructed,with parameters optimized using target values derived from all-atom MD simulations.The CG model precisely coincides with various classical self-assembling morphologies observed in experimental studies,matching the theoretical phase diagrams.Moreover,the conformational asymmetry of the experimental phase diagram is also clearly revealed by our simulation results,and the phase boundaries obtained from simulations are highly consistent with experimental results.The CG model is expected to extend to simulate the self-assembly behaviors of other BCPs in addition to PS-b-P2VP,thus increasing understanding of the microphase separation of BCPs from the molecular level.
