Numerical distortion and effects of thermostat in molecular dynamics simulations of single-walled carbon nanotubes  

作　　者：李瑞 胡元中 王慧 张宇军 

机构地区：[1]State Key Laboratory of Tribology, Tsinghua University [2]Advanced Technology Institute of Technology Center, Baoshan Iron & Steel Co., Ltd.

出　　处：《Chinese Physics B》2008年第11期4253-4259,共7页中国物理B（英文版）

基　　金：Project supported by the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20060003025);the State Key Program for Basic Research of China (Grant No 2003CB716201)

摘　　要：In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions characterized by the second Reactive Empirical Bond Order （REBO） potential, and temperature controlled by a certain thermostat, i.e. by separately using the velocity scaling, the Berendsen scheme, the Nose-Hoover scheme, and the generalized Langevin scheme. Results for a （5,5） SWCNT with a length of 24.5 nm show apparent distortions in nanotube configuration, which can further enter into periodic vibrations, except in simulations using the generalized Langevin thermostat, which is ascribed to periodic boundary conditions used in simulation. The periodic boundary conditions may implicitly be applied in the form of an inconsistent constraint along the axis of the nanotube. The combination of the inconsistent constraint with the cumulative errors in calculation causes the distortions of nanotubes. When the generalized Langevin thermostat is applied, inconsistently distributed errors are dispersed by the random forces, and so the distortions and vibrations disappear. This speculation is confirmed by simulation in the case without periodic boundary conditions, where no apparent distortion and vibration occur. It is also revealed that numerically induced distortions and vibrations occur only in simulation of nanotubes with a small diameter and a large length-to-diameter ratio. When MD simulation is applied to a system with a particular geometry, attention should be paid to avoiding the numerical distortion and the result infidelity.In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions characterized by the second Reactive Empirical Bond Order （REBO） potential, and temperature controlled by a certain thermostat, i.e. by separately using the velocity scaling, the Berendsen scheme, the Nose-Hoover scheme, and the generalized Langevin scheme. Results for a （5,5） SWCNT with a length of 24.5 nm show apparent distortions in nanotube configuration, which can further enter into periodic vibrations, except in simulations using the generalized Langevin thermostat, which is ascribed to periodic boundary conditions used in simulation. The periodic boundary conditions may implicitly be applied in the form of an inconsistent constraint along the axis of the nanotube. The combination of the inconsistent constraint with the cumulative errors in calculation causes the distortions of nanotubes. When the generalized Langevin thermostat is applied, inconsistently distributed errors are dispersed by the random forces, and so the distortions and vibrations disappear. This speculation is confirmed by simulation in the case without periodic boundary conditions, where no apparent distortion and vibration occur. It is also revealed that numerically induced distortions and vibrations occur only in simulation of nanotubes with a small diameter and a large length-to-diameter ratio. When MD simulation is applied to a system with a particular geometry, attention should be paid to avoiding the numerical distortion and the result infidelity.

关 键 词：molecular dynamics simulation single-walled carbon nanotube （SWCNT） thermostat numerical distortions 

分 类 号：O488[理学—固体物理]