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arXiv 0902.3681cond-mat.stat-mech
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自由能计算中功与哈密顿量的联系及Jarzynski等式的正确性

The Work-Hamiltonian Connection and the Usefulness of the Jarzynski Equality for Free Energy Calculations

Eric N. Zimanyi, Robert J. Silbey

摘要:

对于一个含时哈密顿量的系统,功与哈密顿量变化之间的联系最近受到了质疑,这使人们对Jarzynski等式在计算自由能变化时的有用性产生了怀疑。在本文中,我们讨论了自由能的两种可能的定义之间的关系,并显示了最近的一些分歧的Jarzynski等式的适用性是不同的作者使用不同的自由能定义的结果。最后,鉴于最近提出的疑问,我们明确地表明,它确实是可能的,以获得物理相关的自由能分布从分子拉伸实验通过使用Jarzynski等式和结果的悍马和萨博。

英文摘要:

The connection between work and changes in the Hamiltonian for a system with a time-dependent Hamiltonian has recently been called into question, casting doubt on the usefulness of the Jarzynski equality for calculating free energy changes. In this paper, we discuss the relationship between two possible definitions of free energy and show how some recent disagreements regarding the applicability of the Jarzynski equality are the result of different authors using different definitions of free energy. Finally, in light of the recently raised doubts, we explicitly demonstrate that it is indeed possible to obtain physically relevant free energy profiles from molecular pulling experiments by using the Jarzynski equality and the results of Hummer and Szabo.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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