Thermodynamic significance to correct the location of first rising region in radial distribution function approximately estimated from Ornstein-Zernike integral equation theory for Lennard-Jones fluids
详细信息 查看全文
- 作者：Tatsuhiko Miyata ; miyata.tatsuhiko.mf@ehime-u.ac.jp" class="auth_mail" title="E-mail the corresponding author ; Yuki Ebato
- 关键词：Thermodynamic quantity ; Ornstein&ndash ; Zernike integral equation theory ; Closure approximation ; Molecular dynamics simulation ; Lennard&ndash ; Jones fluid
- 刊名：Journal of Molecular Liquids
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：217
- 期：Complete
- 页码：75-82
- 全文大小：781 K
文摘
- •
Importance for correcting first rising position in radial distribution function is pointed out.
- •
A guide to correct hypernetted chain and Kovalenko–Hirata closure is indicated.
- •
Universality ansatz of bridge function is extended to KH closure.
- •
Possibility to correct isothermal compressibility is discussed.