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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Phase equilibria in carbon dioxide expanded solvents: Experiments and molecular simulations
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Phase equilibria in carbon dioxide expanded solvents: Experiments and molecular simulations

机译：二氧化碳膨胀溶剂中的相平衡：实验和分子模拟

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摘要

We present complementary molecular simulations and experimental results of phase equilibria for carbon dioxide expanded acetonitrile, methanol, ethanol, acetone, acetic acid, toluene, and 1-octene. The volume expansion measurements were done using a high-pressure Jerguson view cell. Molecular simulations were performed using the Gibbs ensemble Monte Carlo method. Calculations in the canonical ensemble (NVT) were performed to determine the coexistence curve of the pure solvent systems. Binary mixtures were simulated in the isobaric-isothermal distribution (NPT). Predictions of vapor-liquid equilibria of the pure components agree well with experimental data. The simulations accurately reproduced experimental data on saturated liquid and vapor densities for carbon dioxide, methanol, ethanol, acetone, acetic acid, toluene, and 1-octene. In all carbon dioxide expanded liquids (CXL's) studied, the molecular simulation results for the volume expansion of these binary mixtures were found to be as good as, and in many cases superior to, predictions based on the Peng-Robinson equation of state, demonstrating the utility of molecular simulation in the prediction of CXL phase equilibria.
机译：我们提供互补的分子模拟和二氧化碳膨胀的乙腈，甲醇，乙醇，丙酮，乙酸，甲苯和1-辛烯的相平衡实验结果。使用高压Jerguson View池进行体积膨胀测量。使用吉布斯合奏蒙特卡洛方法进行分子模拟。进行规范合奏（NVT）中的计算以确定纯溶剂系统的共存曲线。在等压-等温分布（NPT）中模拟了二元混合物。纯组分的汽-液平衡预测与实验数据吻合良好。该模拟准确地再现了二氧化碳，甲醇，乙醇，丙酮，乙酸，甲苯和1-辛烯的饱和液体和蒸气密度的实验数据。在所有研究的二氧化碳膨胀液体（CXL's）中，发现这些二元混合物的体积膨胀的分子模拟结果与基于Peng-Robinson状态方程的预测一样好，并且在许多情况下优于基于Peng-Robinson状态方程的预测，这证明了分子模拟在CXL相平衡预测中的实用性。

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