物理化学学报 >> 2000, Vol. 16 >> Issue (01): 31 -35 .doi: 10.3866/PKU.WHXB20000107

研究论文 上一篇    下一篇

混合超临界流体的密度及分子间相互作用

石磊, 张小岗, 张喜丰, 杨冠英, 韩布兴, 闫海科   

  1. 中国科学院化学研究所,北京 100080
  • 收稿日期:1999-03-19 修回日期:1999-06-10 发布日期:2000-01-15
  • 通讯作者: 韩布兴

Study of Molecular lnteraction in Mixed Supercritical Fluids by Molecular Simulation and Partial Molar Volume Measurement

Shi Lei, Zhang Xiao-Gang, Zhang Xi-Feng, Yang Guan-Ying, Han Bu-Xing, Yan Hai-Ke   

  1. Institute of Chemistry,Chinese Academy of Science,Beijing 100080
  • Received:1999-03-19 Revised:1999-06-10 Published:2000-01-15
  • Contact: Han Bu-Xing

摘要:

在308.15 K、6~12MPa范围内,测定了CO_2及CO_2-正戊烷、CO_2-正庚烷二元混合流体的密度,并计算了溶质的偏摩尔体积.在此基础上,将偏摩尔体积与Monte Carlo分子模拟研究相结合,研究了CO_2-正戊烷、CO_2-正庚烷二元系中的分子间相互作用和溶液的结构随压力和密度的变化.

关键词: 超临界流体, 密度, 偏摩尔体积, 分子相互作用, 分子模拟, 溶液结构

Abstract:

The densities of the mixtures of CO_2- n-pentane and CO_2- n-heptane were determined at 308.15 K under the pressure range from 7 to 12 MPa. The partial molar volumes of the solutes were calculated. Intermolecular interaction between CO_2 and the solutes was studied based on the partial molar volume data and Monte Carlo simulation.

Key words: Supercritical fluid, Density, Partial molar volume, Molecular interaction, Molecular simulation, Solution structure