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Influence of CaO-SiO2-Al2O3-MgO slag structure on dissolution behavior of Al2O3:a molecular dynamics simulation 认领 引用
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作者 Yi-Hong Li Ming-Ming Lu +4 位作者 Rui Wang Dong Wang Xin Hu Peng Zhang Qiang Zhu 《Journal of Iron and Steel Research International》 SCIE EI CSCD 2026年第1期110-124,共15页
The structural changes in the CaO-SiO2-Al2O3-MgO slag system with varying CaO contents were investigated through molecular dynamics(MD)simulations,and its effect on the dissolution behavior of alumina inclusi... The structural changes in the CaO-SiO2-Al2O3-MgO slag system with varying CaO contents were investigated through molecular dynamics(MD)simulations,and its effect on the dissolution behavior of alumina inclusions was characterized by the Kullback-Leibler(KL)divergence.The slag structure analysis revealed that the[AlO]tetrahedral structure was the primary network structure in the slag.With increasing the CaO content,the non-bridge oxygen(NBO)content in the slag structure increases,and the bridge oxygen(BO)content decreases,thereby reducing the complexity of the slag network structure.Raman spectroscopy detection verifies the results of the MD simulations.The results indicated that the dissolution rate of alumina inclusions accelerates with increasing the CaO content in the slag,owing to the reduced complexity of the slag network structure and the enhanced interatomic interactions.The simulation results for the dissolution of alumina inclusions were consistent with theoretical calculations based on the slag inclusion capacity and the dimensionless dissolution rate of inclusions.Radial distribution function analysis demonstrated that the interaction between atoms in the slag system and alumina inclusions strengthens,increasing the dissolution rate of alumina inclusions.The[AlO6]octahedral structure of the alumina inclusions is disrupted,forming BO structures,which in turn enhances the complexity of the slag network structure,slowing the dissolution rate of alumina inclusions.In contrast,the slag system with a higher CaO content has a relatively simpler network structure,promoting faster alumina inclusion dissolution. 展开更多
关键词 Molecular dynamics simulation Slag structure Dissolution behaviour Alumina inclusion Dissolution rate
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Molecular dynamics simulation on surface hydration of different cationic montmorillonite 认领 引用
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作者 WANG Yue-peng LIU Xin +1 位作者 LIU Xiang-jun TANG Shi-bin 《Journal of Central South University》 SCIE EI CAS CSCD 2026年第2期944-967,共24页
In order to reveal the mechanism of surface hydration differences for different types of montmorillonite crystals,the hydration processes of sodium,potassium,and calcium montmorillonite were simulated by molecular dyn... In order to reveal the mechanism of surface hydration differences for different types of montmorillonite crystals,the hydration processes of sodium,potassium,and calcium montmorillonite were simulated by molecular dynamics.These simulation results show that with the increase of the number of water molecules,the interlayer spacing of montmorillonite expands in a step-by-step manner,accompanied by volume expansion,decrease in density,and increase in self-diffusion coefficients of water molecules and cations.In addition,as the water molecular layer accumulates,the peak values of the radial distribution function between Na+/K+/Ca2+ions and Ow/Hw(oxygen or hydrogen atoms in water molecules)gradually decrease.The degree of polymerization of water intensifies before decreasing,while the elastic modulus and acoustic velocity are gradually decreasing.It is worth noting that Na+ion shows the highest tendency to hydrate,followed by Ca2+,and then K+.Among the cations studied,Ca2+ion has the highest hydration coordination number,hydration number and hydration radius.As a result,calcium montmorillonite exhibits the widest intensity range and the largest acoustic velocity.These findings can provide references for engineering practices such as oil and gas exploration,tunnel excavation,slope stabilization,and deep geological disposal. 展开更多
关键词 montmorillonite surface hydration molecular dynamics simulation radial distribution function self diffusion coefficient elasticity modulus
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Molecular Dynamics Simulation on Compatibility and Microstructure Evolution During Stress-lnduced Phase Transformation in NiTi Single Crystal 认领 引用
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作者 Yi-Fan Li Wen-Ping Wu +1 位作者 Yong-Jun He Hao Yin 《Acta Mechanica Solida Sinica》 SCIE EI CSCD 2026年第3期329-360,共32页
Understanding phase transformation behaviors is essential for the material design of shape memory alloys(SMAs).This paper studies stress-induced phase transformation in single-crystal NiTi SMAs with three orientations... Understanding phase transformation behaviors is essential for the material design of shape memory alloys(SMAs).This paper studies stress-induced phase transformation in single-crystal NiTi SMAs with three orientations(i.e.,[001],[101],and[111])using molecular dynamics(MD)simulations.Microstructural evolutions and mechanical responses are analyzed.Results indicate that different orientations promote transformation into martensitic variants with greater atomic-scale transformation strain,resulting in larger phase transformation strains in the stress-strain responses.Subsequently,microstructure compatibility is studied.Patterns after transformation are classified into three types:parallel twins,twin-twin domains,and multiple-twin domains.The specific patterns formed depend on both loading mode and crystal orientation.Further analyses indicate that:(1)all the interfaces obtained in this study satisfy their corresponding twinning equations;(2)the global compatibility analysis shows the[101]compression model's cross twinning matches one ideal case,while the[111]tension model's triple junction corresponds to four possible cases.This work provides novel insights into microstructure compatibility in differently oriented NiTi single crystal,enhancing understanding of their phase transformation processes. 展开更多
关键词 Molecular dynamics simulation Single-crystal NiTi Shape memory alloys Orientation Phase transformation Compatibility
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Enabling Intrinsic Antiferroelectricity in Two-dimensional NbOCl2:Molecular Dynamics Simulations based on Deep Learning Interatomic Potential 认领 引用
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作者 Jiawei Mao Yinglu Jia +2 位作者 Gaoyang Gou Shi Liu Xiao Cheng Zeng 《Chinese Physics Letters》 SCIE EI CAS CSCD 2026年第1期156-178,共23页
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 NbOCl2 monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl2 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 NbOCl2 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 NbOCl2 monolayer.The transition from AFE to FE phase in 2D NbOCl2 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-NbOCl2 is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption. 展开更多
关键词 d monolayers local dipoles nonequivalent sublattices intrinsic antiferroelectricity two dimensional nbocl d antiferroelectricity experimentally accessible shear strainalong molecular dynamics simulations
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Organic Electrolyte Composed of Strongly and Weakly Coordinating Molecules for Sodium-Ion Battery. A Molecular Dynamics Simulation Study 认领 引用
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作者 Hongjin Li Junyu Huang +4 位作者 Yuechao Wu Tao Wang Siyuan Wu Shu Li Tianying Yan 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2026年第2期154-164,共11页
Molecular dynamics simulations were conducted at temperatures of 298.15,273.15,253.15,and 233.15 K on three organic electrolytes,composed of 1 M NaPF6 dissolved in strongly coordinating diglyme(DG),a mixture of DG and... Molecular dynamics simulations were conducted at temperatures of 298.15,273.15,253.15,and 233.15 K on three organic electrolytes,composed of 1 M NaPF6 dissolved in strongly coordinating diglyme(DG),a mixture of DG and weakly coordinating Tetrahydrofuran(THF)with a 2:8 volume ratio,and a mixture of DG,THF,and weakly coordinating 1,3-dioxolane(DOL)with a 2:4:4 volume ratio,respectively,hereafter denoted as ND,NDT,and NDTD electrolytes for sodium-ion batteries.The studies indicate strong Na+-DG coordination that leads to a vehicular mechanism,in the sense that Na+persists in migrating together with strongly coordinating DG in the first coordination shell at all the temperature ranges.Such a vehicular mechanism hinders Na+migration in the ND electrolyte.In contrast,the introduction of weakly coordinating molecules,such as THF in the NDT electrolyte and THF/DOL in the NDTD electrolyte,considerably perturbs Na+solvation with various coordinating configurations that include Na+-THF and/or Na+-DOL as well as Na+-PF-6 contact-ion pairs.Such diversity of the coordinating configurations significantly improves Na+migration,especially in the NDTD electrolyte,which has the highest ionic conductivity as well as the fractional ionic conductivity of Na+of 3.680.36 and 1.320.11 mS·cm-1,respectively,even at a low temperature of 233.15 K. 展开更多
关键词 ionic conductivity molecular dynamics simulations sodium-ion battery vehicular transport mechanism weakly coordinating solvents
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Inhibitory effect of Relatlimab on LAG3-FGL1 interaction investigated by molecular dynamics simulation 认领 引用
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作者 Qing Xie Xue-Feng Liu +1 位作者 Yu-Qing Wang Chen-Xiang Wang 《Chinese Physics B》 SCIE EI CAS CSCD 2026年第4期671-681,共11页
As immunotherapy becomes increasingly integrated into cancer treatment,LAG3(lymphocyte activation gene 3)has been recognized as an immune checkpoint that plays an important role in tumor immune evasion.FGL1(fibrinogen... As immunotherapy becomes increasingly integrated into cancer treatment,LAG3(lymphocyte activation gene 3)has been recognized as an immune checkpoint that plays an important role in tumor immune evasion.FGL1(fibrinogen-like protein 1)has been identified as a ligand of LAG3 that mediates immunosuppressive effects through their interaction.While experimental evidence suggests that Relatlimab can block this interaction,the underlying molecular mechanism remains poorly understood.To investigate this,we performed molecular dynamics simulations to analyze the LAG3/FGL1 complex and its interaction with Relatlimab.Our results demonstrate that Relatlimab binding destabilizes the LAG3/FGL1 complex by inducing conformational changes,thereby weakening the overall interaction.Further analysis of key residues reveals that Relatlimab disrupts the LAG3/FGL1 binding,particularly affecting the ARG residues of LAG3 and the GLU and ASP residues of FGL1.These findings provide new insights into the mechanism by which Relatlimab inhibits immune evasion,offering potential for modulating the structure and stability of the LAG3/FGL1 complex.Additionally,we investigated the effect of Favezelimab on the LAG3/FGL1 interaction and observed an effect similar to that of Relatlimab.This study advances our understanding of the roles of Relatlimab and Favezelimab in regulating immune responses and provides valuable theoretical support for the development of cancer therapies targeting the LAG3 signaling pathway. 展开更多
关键词 immunotherapy LAG3 FGL1 Relatlimab molecular dynamics simulations
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Molecular dynamics simulation for effect of stress on quartz dissolution:Implication on the development of high-quality reservoirs in foreland basins 认领 引用
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作者 Bing Wu Jian Wang +4 位作者 Ying-Chang Cao Qiang Lyu Song-Qing Hu Shuang-Qing Sun Hai-Jun Yang 《Petroleum Science》 SCIE EI CAS CSCD 2026年第6期3059-3073,共15页
The dissolution of unstable minerals such as feldspar and carbonate is currently recognized as the primary cause of the dissolution pores in most clastic rock reservoirs globally.However,research has shown that quartz... The dissolution of unstable minerals such as feldspar and carbonate is currently recognized as the primary cause of the dissolution pores in most clastic rock reservoirs globally.However,research has shown that quartz dissolution pores generally occu py a certain proportion in fo reland basins typified by the Kuqa Depression.This paper studied the dissolution characteristics of quartz through the thin section analysis of the Cretaceous Bashijiqike Formation reservoir in the Kuqa Depression and molecular dynamics simulations,the findings profoundly clarify the influence of stress on quartz dissolution.It was found that the dissolution of quartz grains in the study area is quite common based on thin section observations.The molecular dynamics simulation experiments comprise two sets of experiments:umbrella sampling and molecular dynamics simulation of dissolution process.Through the umbrella sampling,it was found that under lateral compressive stress conditions,the free energy barrier for quartz dissolution is reduced.In molecular dynamics simulation experiments,there is a notable substance exchange process between quartz and the solution,ultimately forming a transition layer with a thickness of several angstroms,this layer exhibits greater thickness under lateral compressive stress conditions.In the simulated closed fluid mineral reaction system,the dissolution products of quartz enter the solution for a period of time,then ultimately reprecipitate on the surface of quartz.Through thin section analysis and molecular dynamics simulation research,the atomic level process of quartz dissolution under lateral compressive stress conditions has been elucidated,it may provide a new perspective on the formation mechanism of deep and ultra-deep high-quality clastic reservoirs. 展开更多
关键词 Foreland basin Deep ultra-deep reservoirs Lateral compressive stress Molecular dynamics simulation Quartz dissolution
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Dislocation Propagation and Mechanical Properties in Poly(p-phenylene terephthalamide) Fibers: An All-atom Molecular Dynamics Simulation 认领 引用
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作者 Jia Wan Ran Chen +1 位作者 Chuan-Fu Luo Xiao-Niu Yang 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2026年第2期549-559,I0017,共11页
This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. Th... This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. The results indicate that the dislocation propagates and the stress transfers not only along the fiber axis but also between adjacent molecular chains through hydrogen bonds, demonstrating their influence on the yield behavior. As the degree of polymerization increases, breakage of covalent bonds and interchain slippage contribute to the yield of fibers together. This work provides theoretical guidance for the design and manufacturing of high-performance fibers. 展开更多
关键词 Molecular dynamic simulation Poly(p-phenylene terephthalamide)fiber Mechanical property Hydrogen bond
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Mechanisms and interactions in the reduction of Fe2O3 by H2/CO mixed gas:Atomic insights from ReaxFF molecular dynamics simulations and experiments 认领 引用 被引量：2
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作者 Qiang Cheng Alberto NConejo +3 位作者 Jianliang Zhang Daniel Sopu Yaozu Wang Zhengjian Liu 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2025年第6期1372-1382,共11页
The experiment explored the Fe2O3 reduction process with H2/CO mixed gas and confirmed a promoting effect from CO when its volume proportion in mixed gas is 20% at 850℃.The ReaxFF molecular dynamics(MD)simul... The experiment explored the Fe2O3 reduction process with H2/CO mixed gas and confirmed a promoting effect from CO when its volume proportion in mixed gas is 20% at 850℃.The ReaxFF molecular dynamics(MD)simulation method was used to observe the reduction process and provide an atomic-level explanation.The accuracy of the parameters used in the simulation was verified by the density functional theory(DFT)calculation.The simulation shows that the initial reduction rate of H2 is much faster than that of CO(from 800 to 950℃).As the reduction proceeds,cementite,obtained after CO participates in the reduction at 850℃,will appear on the iron surface.Due to the active properties of C atoms in cementite,they are easy to further react with the O atoms in Fe2O3.The generation of internal CO may destroy the dense structure of the surface layer,thereby affecting the overall reduction swelling of Fe2O3.However,excess CO is detrimental to the reaction rate,mainly because of the poor thermodynamic conditions of CO in the temperature range and the molecular diffusion capacity is not as good as that of H2.Furthermore,the surface structures obtained after H2 and CO reduction have been compared,and it was found that the structure obtained by CO reduction has a larger surface area,thus promoting the sub sequent reaction of H2. 展开更多
关键词 hydrogen reduction hydrogen/carbon monoxide mixture ReaxFF molecular dynamics simulations reduction swelling atomic mechanisms
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Green and low-viscosity deep eutectic solvents for the extraction of quinoline from wash oil:Experimental investigation and molecular dynamics simulation 认领 引用
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作者 Fan Yang Mengsha Han +3 位作者 Xudong Zhang Gang Liu Yugao Wang Jun Shen 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2025年第11期66-79,共14页
This study explores green and low-viscosity deep eutectic solvents(DESs) for the efficient extraction of quinoline(QUI) from wash oil.The hydrogen bond donors and acceptors constituting DESs were initially screened ba... This study explores green and low-viscosity deep eutectic solvents(DESs) for the efficient extraction of quinoline(QUI) from wash oil.The hydrogen bond donors and acceptors constituting DESs were initially screened based on thermodynamic properties predicted by the conductor-like screening model for real solvents(COSMO-RS),followed by further selection considering the viscosity and cost of the formed DESs.Phase equilibrium experiments showed that the DES composed of triethylmethylammonium chloride and formic acid exhibited the best extraction performance among the selected candidates.Key extraction parameters were optimized experimentally,achieving a maximum QUI extraction efficiency of 97.18% under mild conditions.Molecular dynamics simulations revealed that the interactions between quaternary ammonium cations and QUI play a crucial role in the extraction mechanism.This study provides insights into the use of DESs for QUI extraction and demonstrates their potential for application to other coal tar derivatives. 展开更多
关键词 Deep eutectic solvents Wash oil COSMO-RS model Quinoline Extraction Molecular dynamics simulation
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A molecular dynamics simulation route towards Eu-doped multi-component transparent spectral conversion glass-ceramics 认领 引用
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作者 Xiuxia Xu Chenhao Wang +7 位作者 Di Wang Wenyan Zheng Zhiyu Liu Jincheng Du Xusheng Qiao Xianping Fan Zhiyu Wang Guodong Qian 《Journal of Rare Earths》 SCIE EI CAS CSCD 2025年第1期146-152,I0006,共7页
Eu2+doped fluorosilicate glass-ceramics containing BaF2 nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF_(2... Eu2+doped fluorosilicate glass-ceramics containing BaF2 nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF2:Eu2+doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation method.BaF2:Eu2+doped fluorosilicate glassceramics with high transparency,and high photoluminescence(PL)performance were predicted,designed and prepared via molecular dynamics(MD)simulation method.By MD simulation prediction,self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to[AlO4]tetrahedra formed in the fluoride-oxide interface.The introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al3+to migrate from the fluoride phase to the silicate phase and interface.The local environment of Eu2+is optimized by predicting the doping concentration of EuF3 and 2 mol%EuF3 is the best concentration in this work.Glass-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency(PCE).This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design. 展开更多
关键词 Molecular dynamics simulation Fluorosilicateglass Spectral conversion Organic solarcell Rareearths
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Evaluating kinetic properties of Mg-based alloy melts via deep learning potential driven molecular dynamics simulations 认领 引用
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作者 Jiang You Cheng Wang +3 位作者 Hong Ju Shao-Yang Hu Yong-Zhen Wang Hui-Yuan Wang 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2025年第35期24-35,共12页
The kinetic properties of Mg alloy melts are crucial for determining the forming quality of castings,as they directly affect crystal nucleation and dendritic growth.However,accurately assessing the kinetic properties ... The kinetic properties of Mg alloy melts are crucial for determining the forming quality of castings,as they directly affect crystal nucleation and dendritic growth.However,accurately assessing the kinetic properties of molten Mg alloys remains challenging due to the difficulties in experimentally character-izing the high-temperature melts.Herein,we propose that molecular dynamics(MD)simulations driven by deep learning based interatomic potentials(DPs),referred to as DPMD,are a promising strategy to tackle this challenge.We develop MgAl-DP,MgSi-DP,MgCa-DP,and MgZn-DP to assess the kinetic prop-erties of Mg-Al,Mg-Si,Mg-Ca,and Mg-Zn alloy melts.The reliability of our DPs is rigorously evaluated by comparing the DPMD results with those from ab initio MD(AIMD)simulations,as well as available ex-perimental results.Our theoretically evaluated viscosity of Mg-Al melts shows excellent agreement with experimental results over a wide temperature range.Additionally,we found that the solute elements Ca and Zn exhibit sluggish kinetics in the studied melts,which supporting the promising glass-forming abil-ity of the Mg-Zn-Ca alloy system.The computational efficiency of DPMD simulations is several orders of magnitude higher than that of AIMD simulations,while maintaining ab initio-level accuracy.This makes DPMD a highly feasible protocol for building a comprehensive and reliable database of kinetic properties of Mg alloy melts. 展开更多
关键词 Magnesium alloys Alloy melts Melt kinetics Molecular dynamics simulations Deep learning potentials
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Unraveling the formation and stabilization of vesicle penetration pore by molecular dynamics simulations 认领 引用
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作者 Zhi Zheng Mingkun Zhang +2 位作者 Qing Yang Mian Long Shouqin Lü 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2025年第7期357-376,共20页
The formation of donut-shaped penetration pore upon membrane fusion in a closed lipid membrane system is of biological significance,since such the structures extensively exist in living body with various functions.How... The formation of donut-shaped penetration pore upon membrane fusion in a closed lipid membrane system is of biological significance,since such the structures extensively exist in living body with various functions.However,the related formation dynamics is unclear because of the limitation of experimental techniques.This work developed a new model of intra-vesicular fusion to elaborate the formation and stabilization of penetration pores by employing molecular dynamics simulations,based on simplified spherical lipid vesicle system,and investigated the regulation of membrane lipid composition.Results showed that penetration pore could be successfully formed based on the strategy of membrane fusion.The ease of intra-vesicular fusion and penetration pore formation was closely correlated with the lipid curvature properties,where negative spontaneous curvature of lipids seemed to be unfavorable for intra-vesicle fusion.Furthermore,the inner membrane tension around the pore was much larger than other regions,which governed the penetration pore size and stability.This work provided basic understanding for vesicle penetration pore formation and stabilization mechanisms. 展开更多
关键词 Penetration pore Membrane fusion Membrane tension Molecular dynamics simulation
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Effect of Al2O3/SiO2 Ratio on the Structure and Tensile Strength of Glass Fiber by Experiment and Molecular Dynamics Simulation 认领 引用
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作者 KANG Junfeng XU Zhaozhi +6 位作者 YANG Shengyun KANG Zeyu GAO Wenkai CAO Yi TANG Zhiyao LI Yongyan YUE Yunlong 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS CSCD 2025年第5期1251-1261,共11页
The effects of different Al2O3/SiO2(Al/Si)ratios on the structure and tensile strength of Na2O-CaO-MgO-Al2O3-SiO2glass fiber were investigated by Raman,tensile strength tests and molecular dynamic... The effects of different Al2O3/SiO2(Al/Si)ratios on the structure and tensile strength of Na2O-CaO-MgO-Al2O3-SiO2glass fiber were investigated by Raman,tensile strength tests and molecular dynamics simulation.The results showed that Al3+mainly existed in the form of[AlO4]within the glass network.With the increase of Al/Si ratio,the Si-O-Al linkage gradually became the main connection mode of glass network.The increase of bridging oxygen content and variation of Qn indicated that a higher degree of network polymerization was formed.The tensile strength of the glass fibers obtained through experiments increased from 2653.56 to 2856.83 MPa,which was confirmed by the corresponding molecular dynamics simulation.During the stretching process,the Si-O bonds in the Si-O-Al linkage tended to break regardless of the compositional changes,and the increase of fractured Si-O-Al and Al-O-Al linkage absorbed more energy to resist the destroy. 展开更多
关键词 aluminosilicate glass short-range structure molecular dynamics simulations tensile strength
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Molecular dynamics simulations of collision cascades in polycrystalline tungsten 认领 引用
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作者 Lixia Liu Mingxuan Jiang +3 位作者 Ning Gao Yangchun Chen Wangyu Hu Hiuqiu Deng 《Chinese Physics B》 SCIE EI CAS CSCD 2025年第4期468-476,共9页
Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies ... Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials. 展开更多
关键词 collision cascades molecular dynamics simulations tungsten polycrystalline
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DNA-modulated Mo-Zn single-atom nanozymes: Insights from molecular dynamics simulations to smartphone-assisted biosensing 认领 引用
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作者 Zhimin Song Zhe Tang +4 位作者 Yu Zhang Yanru Zhou Xiaozheng Duan Yan Du Chong-Bo Ma 《Chinese Chemical Letters》 SCIE CAS CSCD 2025年第10期453-458,共6页
Recent advancements in nanotechnology have spotlighted the catalytic potential of nanozymes, particularly single-atom nanozymes(SANs), which are pivotal for innovations in biosensing and medical diagnostics. Among oth... Recent advancements in nanotechnology have spotlighted the catalytic potential of nanozymes, particularly single-atom nanozymes(SANs), which are pivotal for innovations in biosensing and medical diagnostics. Among others, DNA stands out as an ideal biological regulator. Its inherent programmability and interaction capabilities allow it to significantly modulate nanozyme activity. This study delves into the dynamic interplay between DNA and molybdenum-zinc single-atom nanozymes(Mo-Zn SANs). Using molecular dynamics simulations, we uncover how DNA influences the peroxidase-like activities of Mo-Zn SANs, providing a foundational understanding that broadens the application scope of SANs in biosensing.With these insights as a foundation, we developed and demonstrated a model aptasensor for point-ofcare testing(POCT), utilizing a label-free colorimetric approach that leverages DNA-nanozyme interactions to achieve high-sensitivity detection of lysozyme. Our work elucidates the nuanced control DNA exerts over nanozyme functionality and illustrates the application of this molecular mechanism through a smartphone-assisted biosensing platform. This study not only underscores the practical implications of DNA-regulated Mo-Zn SANs in enhancing biosensing platforms, but also highlights the potential of single-atom nanozyme technology to revolutionize diagnostic tools through its inherent versatility and sensitivity. 展开更多
关键词 Single-atom nanozymes DNA-regulated biosensors Molecular dynamics simulations Colorimetric aptasensing Point-of-care diagnostics
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Experimental and Molecular Dynamics Simulation Study of Chemical Short‑Range Order in CrCoNi Medium‑Entropy Alloy Fabricated Using Laser Powder Bed Fusion 认领 引用
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作者 Bolun Han Kai Feng +6 位作者 Zhuguo Li Pan Liu Yakai Zhao Junnan Jiang Yiwei Yu Zhiyuan Wang Kaifeng Ji 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 2025年第6期961-968,共8页
CrCoNi medium entropy alloy(MEA)fabricated by laser powder bed fusion(LPBF)benefits from its distinctive hierarchical microstructure and has great potential as a structural material.However,while the intriguing chemic... CrCoNi medium entropy alloy(MEA)fabricated by laser powder bed fusion(LPBF)benefits from its distinctive hierarchical microstructure and has great potential as a structural material.However,while the intriguing chemical short-range order(CSRO)widely exists in high/medium entropy alloys,its formation in the LPBF-built samples still lacks enough understanding.In this study,we verified its existence by fine transmission electron microscopy characterizations and utilized hybrid Monte Carlo/molecular dynamics simulations to investigate the features and effects of CSRO in LPBF-built CrCoNi MEA(AM model).Results showed that the CSRO fraction and the stacking fault energy of the AM model lie between those of the well-annealed and random solid solution counterparts.Among these models,the AM model exhibited the best strain hardening ability due to its highest capability to generate and store sessile dislocations.The results agreed well with existing data and provide guidance to the future development of LPBF-built CrCoNi MEA. 展开更多
关键词 Laser powder bed fusion Medium entropy alloy Chemical short-range order Monte Carlo/molecular dynamics simulation
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Molecular Dynamics Simulations of Micromechanical Behaviours for AlCoCrFeNi2.1High Entropy Alloy during Nanoindentation 认领 引用 被引量：1
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作者 Ji-Peng Yang Hai-Feng Zhang +1 位作者 Hong-Chao Ji Nan Jia 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 2025年第2期218-232,共15页
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
关键词 High entropy alloy Mechanical behavior Plastic deformation mechanism Nanoindentation Molecular dynamics simulation
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Molecular Dynamics Simulation of the Interaction between R1336mzz(Z)and POE Lubricants 认领 引用 被引量：1
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作者 Haoyuan Jing Zhongye Wu +1 位作者 Xiaoyang Jiang Qingfen Ma 《Frontiers in Heat and Mass Transfer》 EI CAS 2025年第2期463-478,共16页
In the organic Rankine cycle,the refrigerant inevitably interacts with the lubricating oil.This study investigates the interaction mechanism between the fourth-generation refrigerant R1336mzz(Z)and the polyol ester(PO... In the organic Rankine cycle,the refrigerant inevitably interacts with the lubricating oil.This study investigates the interaction mechanism between the fourth-generation refrigerant R1336mzz(Z)and the polyol ester(POE)which is a representative component of the lubricating oil,using molecular dynamics simulations.The research focuses on pentaerythritol ester(PEC)with medium to long chain lengths,specifically PEC9.Relevant parameters such as solubility parameters,diffusion coefficients,binding energies,and radial distribution functions were calculated to elucidate the interaction dynamics.The variation in solubility parameters suggests that the miscibility of PEC9 and R1336mzz(Z)diminishes as the number of PEC9 chains increases.Additionally,the compatibility between these two components deteriorates with rising temperature,which is accompanied by a reduction in their binding energy.The simulation results presented in this study offer theoretical insights into the behavior of refrigerant R1336mzz(Z)upon contact with lubricating oil during actual operation,as well as implications for the operational efficiency of the equipment. 展开更多
关键词 Refrigerant lubricating oil R1336mzz(Z) polyol ester molecular dynamics simulation
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Influence of Pressure on the Co-nonsolvency Effect of Homopolymer in Solutions:A Molecular Dynamics Simulation Study 认领 引用
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作者 Zhi-Yuan Wang Xing-Ye Li +4 位作者 Zheng Wang Yu-Hua Yin Run Jiang Peng-Fei Zhang Bao-Hui Li 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2025年第10期1929-1938,共10页
Stimuli-responsive polymers capable of rapidly altering their chain conformation in response to external stimuli exhibit broad applica-tion prospects.Experiments have shown that pressure plays a pivotal role in regula... Stimuli-responsive polymers capable of rapidly altering their chain conformation in response to external stimuli exhibit broad applica-tion prospects.Experiments have shown that pressure plays a pivotal role in regulating the microscopic chain conformation of polymers in mixed solvents,and one notable finding is that increasing the pressure can lead to the vanishing of the co-nonsolvency effect.However,the mecha-nisms underlying this phenomenon remain unclear.In this study,we systematically investigated the influence of pressure on the co-nonsolvency effect of single-chain and multi-chain homopolymers in binary mixed good-solvent systems using molecular dynamics simulations.Our results show that the co-nonsolvency-induced chain conformation transition and aggregation behavior significantly depend on pressure in allsingle-chain and multi-chain systems.In single-chain systems,at low pressures,the polymer chain maintains a collapsed state over a wide range of co-solvent fractions(x-range)owing to the co-nonsolvency effect.As the pressure increases,the x-range of the collapsed state gradually narrows,ac-companied by a progressive expansion of the chain.In multichain systems,polymer chains assemble into approximately spherical aggregates over a broad x-range at low pressures owing to the co-nonsolvency effect.Increasing the pressure reduces the x-range for forming aggregates and leads to the formation of loose aggregates or even to a state of dispersed chains at some x-range.These findings indicate that increasing the pressure can weaken or even offset the co-nonsolvency effect in some x-range,which is in good agreement with the experimental observations.Quantitative analysis of the radial density distributions and radial distribution functions reveals that,with increasing pressure,(1)the densities of both polymers and co-solvent molecules within aggregates decrease,while that of the solvent molecule increases;and(2)the effective interac-tions between the polymer and the co-solvent weaken,whereas those between the polymer and solvent strengthen.This enhances the incorpo-ration of solvent molecules within the chains,thereby weakening or even suppressing the chain aggregation.Our study not only elucidates the regulatory mechanism of pressure on the microscopic chain conformations and aggregation behaviors of polymers,but also may provide theo-retical guidance for designing smart polymericmaterials based on mixed solvents. 展开更多
关键词 Molecular dynamics simulation Mixed solvent Co-nonsolvency Pressure Chain conformation
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