The melting and freezing processes of CUN （N =180, 256, 360, 408, 500, 628 and 736） nanoclnsters are simulated by using micro-canonical molecular dynamics simulation technique, The potential energies and the heat ca...The melting and freezing processes of CUN （N =180, 256, 360, 408, 500, 628 and 736） nanoclnsters are simulated by using micro-canonical molecular dynamics simulation technique, The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in CUN nanoclusters for the first time.展开更多
The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （...The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （GULP）. The phonon dispersion curves and the corresponding density of state （PDOS） in this work are consistent with the experimental data and other theoretical results. The transverse optical （TO） and longitudinal optical （LO） mode splitting as well as heat capacity at constant volume Cv and entropy S versus pressure and temperature are also obtained.展开更多
Thermodynamic properties of a Debye-Yukawa system of particles are explored by using molecular dynamics simulation in the canonical ensemble. The excess free energy f of the Debye-Yukawa system is calculated by using ...Thermodynamic properties of a Debye-Yukawa system of particles are explored by using molecular dynamics simulation in the canonical ensemble. The excess free energy f of the Debye-Yukawa system is calculated by using two different approaches for the liquid phase, and the energy is obtained in a coupling parameter range of 0 ≤ F ≤100 and a wide range of the screening parameter κ. Simulation measurements for excess internal energy and pressure of the system over dimensionless parameters （κ, F） are also presented and compared with previous theoretical and simulated results. A F-expansion-fitting approach for the liquid phase is introduced with the expansion coefficients, which are functions of the screening parameter κ. The fitting coefficients are obtained by directly comparing them with the simulation measurements with a relative deviation of 1% or less. It is shown that the computational results provide a relatively simple method to calculate the excess internal energy and free energy in certain cases, which depend strongly on Г.展开更多
Molecular dynamics(MD)simulations are conducted to study the thermo-mechanical properties of a family of thermosetting epoxy-amines.The crosslinked epoxy resin EPON862 with a series of cross-linkers is built and simul...Molecular dynamics(MD)simulations are conducted to study the thermo-mechanical properties of a family of thermosetting epoxy-amines.The crosslinked epoxy resin EPON862 with a series of cross-linkers is built and simulated under the polymer consistent force field(PCFF).Three types of curing agents(rigidity1,3-phenylenediamine(1,3-P),4,4-diaminodiphenylmethane(DDM),and phenol-formaldehyde-ethylenediamine(PFE))with different numbers of active sites are selected in the simulations.We focus on the effects of the cross-linkers on thermo-mechanical properties such as density,glass transition temperature(T_(g)),elastic constants,and strength.Our simulations show a significant increase in the Tg,Young’s modulus and yield stress with the increase in the degree of conversion.The simulation results reveal that the mechanical properties of thermosetting polymers are strongly dependent on the molecular structures of the cross-linker and network topological properties,such as end-to-end distance,crosslinking density and degree of conversion.展开更多
Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure （w-GaN） at high press...Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure （w-GaN） at high pressure. The calculated elastic constants Cij at zero pressure and 300 K agree well with the experimental data and other calculated values. Meanwhile, the dependences of the relative volume V/Vo, elastic constants Cij, entropy S, enthalpy H, and heat capacities Cv and Up on pressure are successfully obtained. From the elastic constants obtained, we also calculate the shear modulus G, bulk modulus B, Young＇s modulus E, Poisson＇s ratio v, Debye temperature ΘD, and shear anisotropic factor Ashear on pressures.展开更多
Heat capacities of small aluminium clusters A111-20 are investigated using MD simulation with empirical many- body Gupta potential. The heat capacities of some clusters A111, A112, A113 and A119 show well-defined peak...Heat capacities of small aluminium clusters A111-20 are investigated using MD simulation with empirical many- body Gupta potential. The heat capacities of some clusters A111, A112, A113 and A119 show well-defined peaks while the heat capacities of Alls-ls indicate a gradual melting transition. The spectra of isomers obtained by quenches along the MD trajectory give good interpretation for those results.展开更多
Molecular dynamics simulation (MDS) is used to study the thermodynamic properties and transport coefficients of an argon system with Lennend-Jones potential. The results on the velocity distribution,mean free path, me...Molecular dynamics simulation (MDS) is used to study the thermodynamic properties and transport coefficients of an argon system with Lennend-Jones potential. The results on the velocity distribution,mean free path, mean collision time, specific heat and self-diffusion coefficient agree well with the existing theoretical/ experimental data. It shows that molecular dynamics method is another bridge to connect microworld and macroworld.展开更多
文摘The melting and freezing processes of CUN （N =180, 256, 360, 408, 500, 628 and 736） nanoclnsters are simulated by using micro-canonical molecular dynamics simulation technique, The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in CUN nanoclusters for the first time.
基金supported by the National Natural Science Foundation of China under Grant No.10576020
文摘The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （GULP）. The phonon dispersion curves and the corresponding density of state （PDOS） in this work are consistent with the experimental data and other theoretical results. The transverse optical （TO） and longitudinal optical （LO） mode splitting as well as heat capacity at constant volume Cv and entropy S versus pressure and temperature are also obtained.
文摘Thermodynamic properties of a Debye-Yukawa system of particles are explored by using molecular dynamics simulation in the canonical ensemble. The excess free energy f of the Debye-Yukawa system is calculated by using two different approaches for the liquid phase, and the energy is obtained in a coupling parameter range of 0 ≤ F ≤100 and a wide range of the screening parameter κ. Simulation measurements for excess internal energy and pressure of the system over dimensionless parameters （κ, F） are also presented and compared with previous theoretical and simulated results. A F-expansion-fitting approach for the liquid phase is introduced with the expansion coefficients, which are functions of the screening parameter κ. The fitting coefficients are obtained by directly comparing them with the simulation measurements with a relative deviation of 1% or less. It is shown that the computational results provide a relatively simple method to calculate the excess internal energy and free energy in certain cases, which depend strongly on Г.
基金supported by the National Natural Science Foundation of China(Grant No.11772043)。
文摘Molecular dynamics(MD)simulations are conducted to study the thermo-mechanical properties of a family of thermosetting epoxy-amines.The crosslinked epoxy resin EPON862 with a series of cross-linkers is built and simulated under the polymer consistent force field(PCFF).Three types of curing agents(rigidity1,3-phenylenediamine(1,3-P),4,4-diaminodiphenylmethane(DDM),and phenol-formaldehyde-ethylenediamine(PFE))with different numbers of active sites are selected in the simulations.We focus on the effects of the cross-linkers on thermo-mechanical properties such as density,glass transition temperature(T_(g)),elastic constants,and strength.Our simulations show a significant increase in the Tg,Young’s modulus and yield stress with the increase in the degree of conversion.The simulation results reveal that the mechanical properties of thermosetting polymers are strongly dependent on the molecular structures of the cross-linker and network topological properties,such as end-to-end distance,crosslinking density and degree of conversion.
基金The project support by National Natural Science Foundation of China under Grant No. 10776022 Acknowledgment The authors would like to thank Prof. J.D. Gale for his providing us GULP code.
文摘Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure （w-GaN） at high pressure. The calculated elastic constants Cij at zero pressure and 300 K agree well with the experimental data and other calculated values. Meanwhile, the dependences of the relative volume V/Vo, elastic constants Cij, entropy S, enthalpy H, and heat capacities Cv and Up on pressure are successfully obtained. From the elastic constants obtained, we also calculate the shear modulus G, bulk modulus B, Young＇s modulus E, Poisson＇s ratio v, Debye temperature ΘD, and shear anisotropic factor Ashear on pressures.
基金Supported by the Natural Science Foundation of China under Grant Nos 10575012 and 10435020, the Science Foundation of Beijing, and the Science Foundation of the Ministry of Education of China.
文摘Heat capacities of small aluminium clusters A111-20 are investigated using MD simulation with empirical many- body Gupta potential. The heat capacities of some clusters A111, A112, A113 and A119 show well-defined peaks while the heat capacities of Alls-ls indicate a gradual melting transition. The spectra of isomers obtained by quenches along the MD trajectory give good interpretation for those results.
文摘Molecular dynamics simulation (MDS) is used to study the thermodynamic properties and transport coefficients of an argon system with Lennend-Jones potential. The results on the velocity distribution,mean free path, mean collision time, specific heat and self-diffusion coefficient agree well with the existing theoretical/ experimental data. It shows that molecular dynamics method is another bridge to connect microworld and macroworld.
