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

页码：177 / 191

页数：15

共 36 条

[1] SOLUBILITIES OF SOLIDS AND LIQUIDS OF LOW VOLATILITY IN SUPERCRITICAL CARBON-DIOXIDE [J].