A model for predicting the solubility of 1,3,5-trinitro-1,3,5-s-triazine (RDX) in supercritical CO2:: isothermal-isobaric Monte Carlo simulations

被引：13
|
作者：
Agrawal, PM
Sorescu, DC
Rice, BM [1 ]
Thompson, DL
机构：
[1] USA, Res Lab, WM, BD,Weap & Mat Res Directorate, Aberdeen Proving Ground, MD 21005 USA
[2] Oklahoma State Univ, Dept Chem, Stillwater, OK 74078 USA
[3] Vikram Univ, Ujjain, Madhya Pradesh, India
来源：
FLUID PHASE EQUILIBRIA | 1999年 / 155卷 / 02期
关键词：
Monte Carlo simulation; supercritical fluid; carbon dioxide; 1,3,5-trinitro-s-triazine; RDX; molecular simulation; chemical potential;
D O I：
10.1016/S0378-3812(98)00471-3
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Isothermal-isobaric Monte Carlo (NPT-MC) simulations and the Widom test particle method were used to predict the solubility of the explosive 1,3,5-trinitro- 1,3,5-s-triazine (RDX) in supercritical CO2. A Lennard-Jones potential energy function was chosen to describe the interaction between RDX and CO2, and calibrated using two experimental solubility values. NPT-MC simulations using this interaction potential predicted solubilities of RDX in CO2 over a temperature range of 308 to 353 K and pressures ranging from 10.4 to 48.3 MPa that were in good agreement with experimental values. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：177 / 191
页数：15
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