Absolute entropy of simple point charge model water by adiabatic switching processes

Li Wen Tsao, Sheh Yi Sheu, Chung Yuan Mou

研究成果: 雜誌貢獻文章同行評審

17 引文 斯高帕斯(Scopus)

摘要

Direct molecular dynamics computation of the absolute entropy for simple point charge model water and ice have been carried out by adiabatic switching processes. A theoretical analysis shows that the average energy for nonadiabatic switching is always larger than the adiabatic energy. Due to the energy dissipation the deviation in entropy is positive for finite rate of switching. Two switching functions are used to examine the computational convergence and accuracy. Also, two reference integrable systems, ideal gas and ideal solid, are proposed as ends of the adiabatic switching. A proper reference system and efficient switching path are necessary for accurate computation of absolute entropy. Systematic and statistical errors of the results are discussed.

原文英語
頁(從 - 到)2302-2308
頁數7
期刊The Journal of Chemical Physics
101
發行號3
DOIs
出版狀態已發佈 - 1994
對外發佈

ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學

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