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首页> 外文期刊>Fluid Phase Equilibria >Models for predicting solubilities of 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitro-1,3,5-s-triazine (RDX) in supercritical CO2: isothermal-isobaric Monte Carlo simulations
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Models for predicting solubilities of 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitro-1,3,5-s-triazine (RDX) in supercritical CO2: isothermal-isobaric Monte Carlo simulations

机译：预测2,4,6-三硝基甲苯（TNT）和1,3,5-三硝基-1,3,5-s-三嗪（RDX）在超临界CO2中的溶解度的模型：等温-等压蒙特卡罗模拟

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摘要

Solubilities of explosives 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitro-1,3,5-s-triazine (RDX) in supercritical CO2 were calculated using isothermal-isobaric Monte Carlo (NPT-MC) simulations and the Widom test particle method. Multisite interaction potentials between functional groups on the explosives and CO2 molecular centers were chosen to describe the solute-solvent interactions, and calibrated using two experimental solubility values for both cases. The results were compared to experimental data and found to be in good agreement over the range of temperatures and pressures investigated. The results were also compared to those generated using simple pair additive interaction potentials between molecular centers. For low-density regimes, solubility predictions using either mono-or multisite interaction potentials are similar. For regions corresponding to high densities (low temperature or high pressure), the significant contributions to the solubilities predicted using the multisite interaction potentials are due to specific relative orientations of the solute-solvent molecules, indicating that molecular shape and anisotropy are important in this region. Conversely, the monosite interaction potentials are completely isotropic; thus, the results for the two models differ in this density regime. (C) 2001 Elsevier Science B.V. All rights reserved. [References: 23]
机译：使用等温-等压蒙特卡罗（NPT-MC）计算了爆炸物2,4,6-三硝基甲苯（TNT）和1,3,5-三硝基-1,3,5-s-三嗪（RDX）在超临界CO2中的溶解度模拟和Widom测试粒子方法。选择炸药上的官能团与CO2分子中心之间的多位点相互作用势来描述溶质与溶剂之间的相互作用，并针对两种情况使用两个实验溶解度值进行校准。将结果与实验数据进行比较，发现在所研究的温度和压力范围内吻合良好。还将结果与使用分子中心之间简单的成对加性相互作用势所产生的结果进行了比较。对于低密度方案，使用单位或多位相互作用电位的溶解度预测是相似的。对于对应于高密度（低温或高压）的区域，使用多点相互作用势预测的溶解度的显着贡献是由于溶质溶剂分子的特定相对取向，表明该区域的分子形状和各向异性很重要。相反，单部位相互作用势是完全各向同性的。因此，两种模型的结果在此密度范围内有所不同。 （C）2001 Elsevier Science B.V.保留所有权利。 [参考：23]

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