Combining molecular dynamics with Monte Carlo simulations: implementations and applications

被引：0
作者：
Erik C. Neyts
Annemie Bogaerts
机构：
[1] University of Antwerp,Department of Chemistry
[2] PLASMANT Research Group,undefined
来源：
Theoretical Chemistry Accounts | 2013年 / 132卷
关键词：
Molecular dynamics; Monte Carlo; Long time scale dynamics;
D O I：
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学科分类号：
摘要：
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.
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  • [1] Khalilov U(2012)self-limiting oxidation in small-diameter Si nanowires Chem Mater 24 2141-2147
  • [2] Pourtois G(2008)Molecular dynamics simulation of microcrystalline Si deposition processes by silane plasmas Thin Solid Films 516 3443-3448
  • [3] van Duin ACT(2004)Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species Diam Relat Mater 13 1873-1881
  • [4] Neyts EC(2010)Molecular dynamics simulations of Cl+ etching on a Si(100) surface J Appl Phys 107 113305-4407
  • [5] Matsukuma M(2003)Enhancement of sputtering yields due to C-60 versus Ga bombardment of Ag{111} as explored by molecular dynamics simulations Anal Chem 75 4402-158
  • [6] Hamaguchi S(2012)Molecular dynamics simulations based on reactive force-fields for surface chemical reactions Comput Theor Chem 990 152-4364
  • [7] Neyts E(2011)Atomistic study of the effect of crack tip ledges on the nucleation of dislocations in silicon single crystals at elevated temperature Mater Sci Eng A Struct Mater Prop Microstruct Process 528 4357-89
  • [8] Bogaerts A(2012)Phase transition of metal nanowires confined in a low-dimensional nanospace Chem Phys Lett 532 84-2776
  • [9] Gijbels R(2009)Numerical study of the size-dependent melting mechanisms of nickel nanoclusters J Phys Chem C 113 2771-346
  • [10] Benedikt J(2009)Atomic scale studies of spall behavior in nanocrystalline Cu J Appl Phys 108 113518-338
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