Chemical potential calculations in dense liquids using metadynamics

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• 作者：C. Perego ; F. Giberti ; M. Parrinello
• 刊名：The European Physical Journal - Special Topics
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：225
• 期：8-9
• 页码：1621-1628
• 全文大小：292 KB
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Condensed Matter
  Materials Science
  Atoms, Molecules, Clusters and Plasmas
  Electromagnetism, Optics and Lasers
  Measurement Science and Instrumentation
  Mechanics, Fluids and Thermodynamics
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1951-6401
• 卷排序：225

文摘

The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.