A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: Solvation effects on the conformational equilibrium of dimethoxyethane

1995 ◽  
Vol 102 (4) ◽  
pp. 1722-1730 ◽  
Author(s):  
Haiyan Liu ◽  
Florian Müller‐Plathe ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Simulation Study ◽  
Energy Function ◽  
Conformational Equilibrium ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Solvation Effects

MOLECULAR-DYNAMICS SIMULATION OF RADIATION DAMAGE ON COPPER CLUSTERS

2000 ◽  
Vol 11 (05) ◽  
pp. 1025-1032
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Kinetic Energy ◽  
Potential Energy ◽  
Radiation Damage ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
External Radiation ◽  
Empirical Potential ◽  
Copper Clusters

The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5–50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.

Molecular dynamics simulation on the out‐of plane thermal conductivity of single‐crystal silicon thin films

2005 ◽  
Vol 77 (6) ◽  
pp. 475-477 ◽  
Author(s):  
Guoqiang Wu ◽  
Zhaowei Sun ◽  
Xianren Kong ◽  
Dan Zhao
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Linear Approximation ◽  
Energy Function ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
Content Type ◽  
Thermal Conductivities

PurposeCombining the characteristic of satellite “minisize nucleus” non‐equilibrium molecular dynamics (NEMD) method is used. We select corresponding Tersoff potential energy function to build model and, respectively, simulate thermal conductivities of silicon nanometer thin film.Design/methodology/approachNEMD method is used, and the corresponding Tersoff potential energy function is used to build model.FindingsThe thermal conductivities of silicon nanometer thin film are markedly below the corresponding thermal conductivities of their crystals under identical temperature. The thermal conductivities are rising with the increase of thickness of thin film; what's more, the conductivities have a linear approximation with thickness of the thin film.Research limitations/implicationsIt is difficult to do physics experiment.Practical implicationsThe findings have some theory guidance to analyze satellite thermal control.Originality/valueThe calculation results of thermal conductivities specify distinct size effect. The normal direction thick film thermal conductivity of silicon crystal declines with the increasing temperature. The thermal conductivities are rising with the increase of thickness of thin film; what's more, the conductivities have a linear approximation with thickness of the thin film.

scholarly journals Molecular dynamics simulation study of the diamond D5 substructures

2012 ◽  
Vol 10 (4) ◽  
pp. 1028-1033 ◽  
Author(s):  
Anahita Kyani ◽  
Mircea Diudea
Keyword(s):  
Heat Treatment ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
Type Ii ◽  
Many Body ◽  
Higher Temperature ◽  
Body Potential

AbstractDiamond D5 is the name proposed by Diudea for hyper-diamonds having their rings mostly pentagonal. Within D5, in crystallographic terms: the mtn structure, known in clathrates of type II, several substructures can be defined. In the present work, the structural stability of such intermediates/fragments appearing in the construction/destruction of D5 net was investigated using molecular dynamics simulation. Calculations were performed using an empirical many-body potential energy function for hydrocarbons. It has been found that, at normal temperature, the hexagonal hyper-rings are more stable while at higher temperature, the pentagonal ones are relatively more resistant against heat treatment.

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