ITP OpenIR  > 理论物理所2014年知识产出
One-Dimensional Steady Transport by Molecular Dynamics Simulation: Non-Boltzmann Position Distribution and Non-Arrhenius Dynamical Behavior
Shi, R; Wang, YT; Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China.
2014
发表期刊COMMUNICATIONS IN THEORETICAL PHYSICS
ISSN0253-6102
卷号62期号:4页码:579-588
摘要A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged in the intense thermal diffusion. In this article, we employ an accurate method in molecular dynamics simulation to determine the drift velocity of a particle driven by a weak external force in a one-dimensional periodic potential. With the calculated drift velocity, we found that the mobility and diffusion of the particle obey the Einstein relation, whereas their temperature dependences deviate from the Arrhenius law. A microscopic hopping mechanism was proposed to explain the non-Arrhenius behavior. Moreover, the position distribution of the particle in the potential well was found to deviate from the Boltzmann equation in a non-equilibrium steady state. The non-Boltzmann behavior may be attributed to the thermostat which introduces an effective "viscous" drag opposite to the drift direction of the particle.
部门归属[Shi Rui ; Wang Yan-Ting] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China
关键词Tilted Periodic Potentials Temperature Ionic Liquids Molten Sodium-chloride Electrostatic Fields Electric-field Nonequilibrium Trajectories Diffusion-coefficients Conductivity Spectra Polymer Electrolytes Electrophoretic Nmr
学科领域Physics
资助者National Basic Research Program of China 973 Program [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403] ; National Basic Research Program of China 973 Program [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403] ; National Basic Research Program of China 973 Program [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403] ; National Basic Research Program of China 973 Program [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403]
收录类别SCI
语种英语
资助者National Basic Research Program of China 973 Program [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403] ; National Basic Research Program of China 973 Program [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403] ; National Basic Research Program of China 973 Program [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403] ; National Basic Research Program of China 973 Program [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403]
WOS记录号WOS:000345826400015
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15638
专题理论物理所2014年知识产出
通讯作者Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China.
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GB/T 7714
Shi, R,Wang, YT,Wang, YT . One-Dimensional Steady Transport by Molecular Dynamics Simulation: Non-Boltzmann Position Distribution and Non-Arrhenius Dynamical Behavior[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2014,62(4):579-588.
APA Shi, R,Wang, YT,&Wang, YT .(2014).One-Dimensional Steady Transport by Molecular Dynamics Simulation: Non-Boltzmann Position Distribution and Non-Arrhenius Dynamical Behavior.COMMUNICATIONS IN THEORETICAL PHYSICS,62(4),579-588.
MLA Shi, R,et al."One-Dimensional Steady Transport by Molecular Dynamics Simulation: Non-Boltzmann Position Distribution and Non-Arrhenius Dynamical Behavior".COMMUNICATIONS IN THEORETICAL PHYSICS 62.4(2014):579-588.
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