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Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields
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作者 Yue-mei Sun Xiang-jian Shen Xiao-hong Yan 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2017年第1期71-76,I0001,I0002,共8页
Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a stud... Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a study of hydrogen and its deuterated molecules dissociation on Pd surfaces based on a full-dimensional potential energy surface (PES) constructed by using a simple second moment approximation reactive force field (SMA RFF). Although the descriptions of the adsorbate-substrate interaction contain only the dissociation reaction of H2/Pd(111) system, a good transferability of SMA potential energy surface (PES) is shown to investigate the hydrogen dissociation on Pd(100). Our simulation results show that, the dissociation probabilities of H2 and its deuterated molecules on Pd(111) and Pd(100) surfaces keep non-monotonous variations with respect to the incident energy Ei, which is in good agreement with the previous ab initio molecular dynamics. Furthermore, for the oriented molecules, the dissociation probabilities of the oriented H2 (D2 and T2) molecule have the same orientation dependence behavior as those oriented HD (HT and DT) molecules. 展开更多
关键词 Surface reaction dynamics Hydrogen dissociation Reactive force fields Isotope effect
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Image Deformation by User-Defined Force Fields
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作者 Jian Wu 《Journal of Signal and Information Processing》 2016年第1期27-33,共7页
We present a new method for image deformation. The warping technique provides smooth distortion with intuitive and easy manipulation. Driven by a restrained force field, the input image is deformed gradually and conti... We present a new method for image deformation. The warping technique provides smooth distortion with intuitive and easy manipulation. Driven by a restrained force field, the input image is deformed gradually and continuously. The method allows us to customize the force fields and the region of interest manually through some simple steps. Experimental results demonstrate the effectiveness and convenience of the approach. 展开更多
关键词 Image Deformation force fields Free-Form Deformation
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Potentials of classical force fields for interactions between Na^+ and carbon nanotubes
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作者 De-Yuan Li Guo-Sheng Shi +1 位作者 Feng Hong Hai-Ping Fang 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第9期639-644,共6页
Carbon nanotubes (CNTs) have long been expected to be excellent nanochannels for use in desalination membranes and other bio-inspired human-made channels owing to their experimentally confirmed ultrafast water flow ... Carbon nanotubes (CNTs) have long been expected to be excellent nanochannels for use in desalination membranes and other bio-inspired human-made channels owing to their experimentally confirmed ultrafast water flow and theoretically predicted ion rejection. The correct classical force field potential for the interactions between cations and CNTs plays a cru- cial role in understanding the transport behaviors of ions near and inside the CNT, which is key to these expectations. Here, using density functional theory calculations, we provide classical force field potentials for the interactions of Na+/hydrated Na+ with (7,7), (8,8), (9,9), and (10,10)-type CNTs. These potentials can be directly used in current popular classical soft- ware such as nanoscale molecular dynamics (NAMD) by employing the tclBC interface. By incorporating the potential of hydrated cation-g interactions to classical all-atom force fields, we show that the ions will move inside the CNT and accu- mulate, which will block the water flow in wide CNTs. This blockage of water flow in wide CNTs is consistent with recent experimental observations. These results will be helpful for the understanding and design of desalination membranes, new types of nanofluidic channels, nanosensors, and nanoreactors based on CNT platforms. 展开更多
关键词 carbon nanotube density functional theory force field molecular dynamics simulation
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Ab Initio Calculations on Nitramide and Its Methyl Derivatives( Ⅱ )——The Harmonic Force Fields and Vibrational Spectra of Nitramide and Its Isotopic Derivatives
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作者 FAN Kang-nian and WANG Wen-ning (Department of Chemistry, Fudan University, Shanghai, 200433)XTAO He-ming and LI Yong-fu (Department of Chemistry, East China Institute of Technology, Nanjing, 210014) 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1992年第4期415-421,共7页
The harmonic force field and the vibrational spectrum of nitramide were calculated by using the ab initio gradient program TEXAS at the Hartree-Fock level with a 4-21G basis set. The directly computed theoretical harm... The harmonic force field and the vibrational spectrum of nitramide were calculated by using the ab initio gradient program TEXAS at the Hartree-Fock level with a 4-21G basis set. The directly computed theoretical harmonic force field was scaled by using empirical scale factors which are transferred from other molecules and provided an a priori prediction of fundamental frequencies and intensities. The average deviations between predicted vibrational frequencies of nitramide and experimental IR spectrum in an argon matrix are 63 cm-1 for symmetric vibrations and 41 cm-1 for antisymmetric modes. A new set of scale factors was optimized in this paper. These scale factors reduced the average deviations to 2. 3 cm-1 for symmetric modes and 0. 8 cm-1 for antisymmetric ones. The vibrational spectra of three isotopic derivatives of nitramide were predicted by using the force field resulted from the optimized set of scale factors, which are in good agreement with their experimental data in an argon matrix. 展开更多
关键词 Nitramide Harmonic force field Vibrational spectrum
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Impact of chosen force fields and applied load on thin film lubrication 被引量:3
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作者 Thi D.TA Hien D.TA +1 位作者 Kiet A.TIEU Bach H.TRAN 《Friction》 SCIE EI CAS CSCD 2021年第5期1259-1274,共16页
The rapid development of molecular dynamics(MD)simulations,as well as classical and reactive atomic potentials,has enabled tribologists to gain new insights into lubrication performance at the fundamental level.Howeve... The rapid development of molecular dynamics(MD)simulations,as well as classical and reactive atomic potentials,has enabled tribologists to gain new insights into lubrication performance at the fundamental level.However,the impact of adopted potentials on the rheological properties and tribological performance of hydrocarbons has not been researched adequately.This extensive study analyzed the effects of surface structure,applied load,and force field(FF)on the thin film lubrication of hexadecane.The lubricant film became more solid‐like as the applied load increased.In particular,with increasing applied load,there was an increase in the velocity slip,shear viscosity,and friction.The degree of ordering structure also changed with the applied load but rather insignificantly.It was also significantly dependent on the surface structure.The chosen FFs significantly influenced the lubrication performance,rheological properties,and molecular structure.The adaptive intermolecular reactive empirical bond order(AIREBO)potential resulted in more significant liquid‐like behaviors,and the smallest velocity slip,degree of ordering structure,and shear stress were compared using the optimized potential for liquid simulations of united atoms(OPLS‐UAs),condensed‐phase optimized molecular potential for atomic simulation studies(COMPASS),and ReaxFF.Generally,classical potentials,such as OPLS‐UA and COMPASS,exhibit more solid‐like behavior than reactive potentials do.Furthermore,owing to the solid‐like behavior,the lubricant temperatures obtained from OPLS‐UA and COMPASS were much lower than those obtained from AIREBO and ReaxFF.The increase in shear stress,as well as the decrease in velocity slip with an increase in the surface potential parameterζ,remained conserved for all chosen FFs,thus indicating that the proposed surface potential parameterζfor the COMPASS FF can be verified for a wide range of atomic models. 展开更多
关键词 molecular dynamics simulation force fields applied load TRIBOFILM HYDROCARBON
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Thermodynamic Insights of Base Flipping in TNA Duplex: Force Fields, Salt Concentrations, and Free-Energy Simulation Methods
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作者 Zhaoxi Sun John Z.H.Zhang 《CCS Chemistry》 CAS 2021年第2期1026-1039,共14页
Threofuranosyl nucleic acid(TNA)is an analogue of DNA with a shift in the internucleotide linkages from the wild-type 5’-to-3’direction to 3’-to-2.’This alteration leads to higher chemical stability,less reactive ... Threofuranosyl nucleic acid(TNA)is an analogue of DNA with a shift in the internucleotide linkages from the wild-type 5’-to-3’direction to 3’-to-2.’This alteration leads to higher chemical stability,less reactive groups,and lower conformational flexibility.Experimental observations indicate that these characteristic changes are attributable to a minimal perturbation of the interaction network,but the thermodynamic stability of the duplex remains unaltered in the TNA mutation.We applied the equilibrium and nonequilibrium free-energy simulations employing three popular assisted model building with energy refinement(AMBER)force fields for nucleotides to investigate this mutation-dependent behavior in the base flipping from T(DNA)residue to the T-to-TFT mutation(TNA)computationally.The force fields were performed similarly,as described in the base-paired state.However,after exploring the high-energy regions with free-energy simulations,we observed that these three force fields behaved differently.Previous reports conclude that the net-neutral and excess-salt simulations provided similar results.Nonetheless,our free-energy simulation indicated that the presence of excess salt affected the thermodynamic stability.The free-energy barrier along the base-flipping pathway was generally elevated upon the addition of excess salts,but the relative height of the free-energy barriers in DNA and TNA duplexes did not change significantly.This phenomenon emphasizes the importance of adding sufficient salts in the simulation scheme to reproduce the experimental condition. 展开更多
关键词 free-energy simulation base flipping TNA AMBER force fields salt concentration
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Imaging a force field via an optically levitated nanoparticle array
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作者 Bihu Lv Jiandong Zhang Chuang Li 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第9期179-184,共6页
Levitated optomechanical systems represent an excellent candidate platform for force and acceleration sensing.We propose a force-sensing protocol utilizing an optically levitated nanoparticle array.In our scheme,N nan... Levitated optomechanical systems represent an excellent candidate platform for force and acceleration sensing.We propose a force-sensing protocol utilizing an optically levitated nanoparticle array.In our scheme,N nanoparticles are trapped in an optical cavity using holographic optical tweezers.An external laser drives the cavity,exciting N cavity modes interacting simultaneously with the N nanoparticles.The optomechanical interaction encodes the information of the force acting on each nanoparticle onto the intracavity photons,which can be detected directly at the output ports of the cavity.Consequently,our protocol enables real-time imaging of a force field. 展开更多
关键词 OPTOMECHANICS levitated nanoparticles force field detection
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The action mechanism of the work done by the electric field force on moving charges to stimulate the emergence of carrier generation/recombination in a PN junction
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作者 Lingyun GUO Yizhan YANG +1 位作者 Wanli YANG Yuantai HU 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2024年第6期1001-1014,共14页
It is discovered that the product of the current and the electric field in a PN junction should be regarded as the rate of work(power)done by the electric field force on moving charges(hole current and electron curren... It is discovered that the product of the current and the electric field in a PN junction should be regarded as the rate of work(power)done by the electric field force on moving charges(hole current and electron current),which was previously misinterpreted as solely a Joule heating effect.We clarify that it is exactly the work done by the electric field force on the moving charges to stimulate the emergence of non-equilibrium carriers,which triggers the novel physical phenomena.As regards to Joule heat,we point out that it should be calculated from Ohm’s law,rather than simply from the product of the current and the electric field.Based on this understanding,we conduct thorough discussion on the role of the electric field force in the process of carrier recombination and carrier generation.The thermal effects of carrier recombination and carrier generation followed are incorporated into the thermal equation of energy.The present study shows that the exothermic effect of carrier recombination leads to a temperature rise at the PN interface,while the endothermic effect of carrier generation causes a temperature reduction at the interface.These two opposite effects cause opposite heat flow directions in the PN junction under forward and backward bias voltages,highlighting the significance of managing device heating phenomena in design considerations.Therefore,this study possesses referential significance for the design and tuning on the performance of piezotronic devices. 展开更多
关键词 piezoelectric semiconductor(PS) work done by electric field force thermal effect piezotronic device resistivity conductivity
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Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe–Ni–Al alloy 被引量:1
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作者 Huaqiang Chen Lin Lang +7 位作者 Shuaiyu Yi Jinlong Du Guangdong Liu Lixia Liu Yufei Wang Yuehui Wang Huiqiu Deng Engang Fu 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第8期113-119,共7页
The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics(MD)simulati... The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics(MD)simulations.In this work,the short-range repulsive interaction of a reactive force field(ReaxFF),describing Fe-Ni-Al alloy system,is well modified by adding a tabulated function form based on Ziegler-Biersack-Littmark(ZBL)potential.The modified interaction covers three ranges,including short range,smooth range,and primordial range.The short range is totally predominated by ZBL potential.The primordial range means the interactions in this range is the as-is ReaxFF with no changes.The smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper function.Both energies and forces are guaranteed to be continuous,and qualified to the consistent requirement in LAMMPS.This modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects'booming and recombination effectively. 展开更多
关键词 molecular dynamics force field modification Fe–Ni–Al alloy irradiation
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Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride 被引量:1
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作者 Wei-xiu Pang Yun-bin Sun +1 位作者 Jian-jun Zhao Yi Lu 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2016年第6期657-662,I0001,共7页
Ab initio study of the equilibrium structure, spectroscopy constants, and anharmonic force field for several isotopomers of germanium dichloride (70GeCl2, 72GECl2, and 76GeCl2) have been carried out at the MP2 and C... Ab initio study of the equilibrium structure, spectroscopy constants, and anharmonic force field for several isotopomers of germanium dichloride (70GeCl2, 72GECl2, and 76GeCl2) have been carried out at the MP2 and CCSD(T) levels of theory using cc-pVTZ basis set. The cal- culated geometries, rotational constants, vibration-rotation interaction constants, harmonic frequencies, anharmonic constants, quartic and sextic centrifugal distortion constants, cubic and quartic force constants are compared with experimental data. For small mass differences of the Ge isotopes, the isotopic effects for germanium dichloride are much weaker. The agreements are satisfactory for these two methods, but the deviations of CCSD(T) results are slightly larger than that of MP2, because of CCSD(T)'s inadequate treatment of electron correlation in hypervalent Cl atom. 展开更多
关键词 Anharmonic force field Spectroscopic constants Germanium dichloride
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FORCES ON CYLINDERS IN COEXISTING FIELD OF REGULAR WAVES AND CURRENTS 被引量:3
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作者 Li Yucheng and Zhang Chunrong Professor,Dalian University of Technilogy, Dalian Master, Dalian University of Technology, Dalian 《China Ocean Engineering》 SCIE EI 1990年第1期43-54,共12页
Based on the linear wave theory, the lift force on the cylinder under the action of both regular waves and currents related to inline force and the resultant force has been investigated. The relationship between the h... Based on the linear wave theory, the lift force on the cylinder under the action of both regular waves and currents related to inline force and the resultant force has been investigated. The relationship between the hydrodynamic coefficients of resultant force Cf, of drag force Cd, of inertia force Cm and of lift force CL and the redefined KC number is reported. It is indicated that in a certain region of KC number, the influence of lift force on the resultant force can not be ignored. 展开更多
关键词 forceS ON CYLINDERS IN COEXISTING FIELD OF REGULAR WAVES AND CURRENTS
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Hugoniot curve calculation of nitromethane decomposition mixtures:A reactive force field molecular dynamics approach
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作者 郭峰 张红 +2 位作者 胡海泉 程新路 张利燕 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第11期563-568,共6页
We investigate the Hugoniot curve, shock-particle velocity relations, and Chapman-Jouguet conditions of the hot dense system through molecular dynamics (MD) simulations. The detailed pathways from crystal nitrometha... We investigate the Hugoniot curve, shock-particle velocity relations, and Chapman-Jouguet conditions of the hot dense system through molecular dynamics (MD) simulations. The detailed pathways from crystal nitromethane to reacted state by shock compression are simulated. The phase transition of N2 and CO mixture is found at about 10 GPa, and the main reason is that the dissociation of the C-O bond and the formation of C-C bond start at 10.0-11.0 GPa. The unreacted state simulations of nitromethane are consistent with shock Hugoniot data. The complete pathway from unreacted to reacted state is discussed. Through chemical species analysis, we find that the C-N bond breaking is the main event of the shock-induced nitromethane decomposition. 展开更多
关键词 Hugoniot state NITROMETHANE molecular dynamics reactive force field
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Spatial information recognizing of ocean eddies based on virtual force field and its application
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作者 LI Ce DU Yunyan SU Fenzhen YANG Xiaomei XU Jun 《Acta Oceanologica Sinica》 SCIE CAS CSCD 2007年第4期44-52,共9页
A new approach to detecting ocean eddies automatically from remote sensing imageries based on the ocean eddy's eigen-pattern in remote sensing imagery and "force field-based shape extracting method" is proposed. Fi... A new approach to detecting ocean eddies automatically from remote sensing imageries based on the ocean eddy's eigen-pattern in remote sensing imagery and "force field-based shape extracting method" is proposed. First, the analysis on extracting eddies' edges from remote sensing imagery using conventional edge detection arithmetic operators is performed and returns digitized vector edge data as a result. Second, attraction forces and fusion forces between edge curves were analyzed and calculated based on the vector eddy edges. Thirdly, the virtual significant spatial patterns of eddy were detected automatically using iterative repetition followed by optimized rule. Finally, the spatial form auto-detection of different types of ocean eddies was done using satellite images. The study verified that this is an effective way to identify and detect the ocean eddy with a complex form. 展开更多
关键词 ocean eddy spatial pattern recognizing force field detection
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MM CALCULATIONS OF THE METAL-PROTEIN MODEL COMPLEXES Ⅰ.MOLECULAR FORCE FIELD FOR COBALT COMPEXES
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作者 Wei Liang CAO Hong You GUO +2 位作者 Shi Lei XUE Xin Gang Ren Zuo Xing WangBeijing Institute of Chemical Technology,Beijing 100029 《Chinese Chemical Letters》 SCIE CAS CSCD 1992年第5期393-396,共4页
Cobalt-protein complexes play an important role in biochemical processes.The structure of the model molecule,Co(H_2O)_3SO_4(phen) has been studied by molecular mechanics.The molecular force field (MM2) parameters have... Cobalt-protein complexes play an important role in biochemical processes.The structure of the model molecule,Co(H_2O)_3SO_4(phen) has been studied by molecular mechanics.The molecular force field (MM2) parameters have been developed for the particular class of the complexes. 展开更多
关键词 CO MM CALCULATIONS OF THE METAL-PROTEIN MODEL COMPLEXES MOLECULAR force FIELD FOR COBALT COMPEXES 耳卜
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PARTITION RATIO AT SOLID-LIQUID INTERFACE UNDER INFLUENCE OF TEMPERATURE GRADIENT AND EXTERNAL FORCE FIELD
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作者 GUO Junqing GU Genda LI Qingchun Harbin Institute of Technology,Harbin,China 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 1989年第12期422-425,共4页
The relationship between the partition ratio at a solid-liquid interface and the temperature gradient or the external force field has been theoretically analysed.It is shown that under the influence of a temperature g... The relationship between the partition ratio at a solid-liquid interface and the temperature gradient or the external force field has been theoretically analysed.It is shown that under the influence of a temperature gradient or an external force field,the partition ratio at a solid-liquid interface will deviate from the equilibrium value. 展开更多
关键词 partition ratio temperature gradient external force field
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Numerical analysis of electromagnetic force field through the use of two examples
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作者 BAI Yunfeng 《Baosteel Technical Research》 CAS 2013年第3期50-56,共7页
In modern processing of conducting materials, such as steel,the time-varying electromagnetic field plays a key role in obtaining the desired microstructure or eliminating solidification defects such as porosity and se... In modern processing of conducting materials, such as steel,the time-varying electromagnetic field plays a key role in obtaining the desired microstructure or eliminating solidification defects such as porosity and segregation in cast billets. Up to now,few studies on the induced electromagnetic force (also called the Lorentz force) field in liquid metal have been reported. Compared with the magnetic field, the induced force field is the real and only direct cause for flow control. The electromagnetic force is comprised of two components. One is time-independent and the other is time- dependent. The time-dependent component varies with time in both amplitude and direction. When it reaches the extreme value,it can be one dozen times larger than the time-independent component. In this paper, a new method to quantitatively describe the induced electromagnetic force in liquid metal under a harmonic electromagnetic field,including both its time- independent and dependent components, was proposed based on the formula derivation from the data of amplitude and phase angle. Through this method ,the features of the time-dependent component were discussed, including the directions of rotation and the long axis. As a result, the force pattern was described. With two example calculations, the method was explained in detail. The results of both examples show that the force field in liquid metal can be divided into several regions with different force features. Example 1 shows the effect of coil position on the evolution of the force field pattern in liquid metal. Example 2 is a kind of stirring by the travelling magnetic field ,whose results present the sub-structures in metal and show that most of them have almost the same rotating direction. 展开更多
关键词 electromagnetic force field numerical analysis time-dependent component quantitative description sub-structure in force field
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High-Fidelity Hugoniots of α Phase RDX Solid from High-Quality Force Field with Thermal,Zero-Point Vibration,and Anharmonic Effects
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作者 宋华杰 李华 +2 位作者 黄风雷 张树道 洪滔 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第8期30-34,共5页
It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field (atomic potential) results in a significant improvement in ... It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field (atomic potential) results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5-triazine (RDX), and derivation of its high-fidelity Hugoniot locus and Mie-Grfineisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials. 展开更多
关键词 RDX High-Fidelity Hugoniots of Phase RDX Solid from High-Quality force Field with Thermal Zero-Point Vibration and Anharmonic Effects
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Theoretical Model for Particle Behavio at Solidifying Front in Electromagnetic Force Field
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作者 Zhi-wen Jiang Zhong-ming Ren Yun-bo Zhong 《Advances in Manufacturing》 2000年第3期246-249,共4页
The particle migrating behavior at solidifying front is discussed in theory with the application of electromagnetic force field(EMFF), on the basis of foregone analysis of force upon particle ahead of solidifying fron... The particle migrating behavior at solidifying front is discussed in theory with the application of electromagnetic force field(EMFF), on the basis of foregone analysis of force upon particle ahead of solidifying front without electromagnetic force field. The critical solidification velocities of particle pushing/engulfment transition ahead of horizontal and vertical interface are derived respectively when a certain EMFF is applied. And the critical electromagnetic forces of particle pushing/engulfment transition ahead of horizontal and vertical interface are also derived separately when a certain solidifying velocity is given. 展开更多
关键词 electromagnetic force field PARTICLE migrating PUSHING ENGULFMENT
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A Molecular Dynamic Modelling of Cross-Linked Epoxy Resin Using Reactive Force Field: Thermo-Mechanical Properties
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作者 Olanrewaju Aluko S. Gotham G. M. Odegard 《Journal of Mechanics Engineering and Automation》 2015年第12期655-666,共12页
The reactive force field was used to study the molecular dynamics of cross-linked EPON 862 (diglycidyl ether of bisphenol-F) and DETDA (diethylene toluene diamine) system in order to predict its thermo-mechanical ... The reactive force field was used to study the molecular dynamics of cross-linked EPON 862 (diglycidyl ether of bisphenol-F) and DETDA (diethylene toluene diamine) system in order to predict its thermo-mechanical behavior under different loading conditions. The approach for building the EPON 862/DETDA structures, cross-linking, and equilibration of the systems, and the evaluation of the models are presented. The mechanical properties such as Young's and shear moduli, Poisson ratio, and yields strength as well as thermal properties such as glass transition temperature and coefficient of thermal expansion are predicted. The results are in close agreement with both experimental data and simulated results in literature. 展开更多
关键词 Reactive force field molecular dynamics THERMO-MECHANICAL equilibration.
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Machine learning molecular dynamics simulations of liquid methanol
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作者 Jie Qian Junfan Xia Bin Jiang 《中国科学技术大学学报》 CAS CSCD 北大核心 2024年第6期12-21,I0009,I0010,共12页
As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular... As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density functionals.Inspired by recent studies on bulk water using increasingly accurate machine learning force fields,we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion correction.Molecular dynamics simulations on this machine learning force field are orders of magnitude faster than ab initio molecular dynamics simulations,yielding the radial distribution functions,selfdiffusion coefficients,and hydrogen bond network properties with very small statistical errors.The resulting structural and dynamical properties are compared well with the experimental data,demonstrating the superior accuracy of this machine learning force field.This work represents a successful step toward a first-principles description of this benchmark system and showcases the general applicability of the machine learning force field in studying liquid systems. 展开更多
关键词 liquid methanol molecular dynamics machine learning hydrogen bond force field
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