Li Hongping, Maroncelli Mark
Department of Chemistry, The Pennsylvania State University, University Park, 16802, USA.
J Phys Chem B. 2006 Oct 26;110(42):21189-97. doi: 10.1021/jp064166j.
Molecular dynamics simulations of CO(2)-expanded cyclohexane, acetonitrile, and methanol are reported at various compositions along the experimental bubble-point curve at 298 K. Simulated properties include energies, local compositions, viscosities, diffusion coefficients, and dielectric constants and relaxation times. On the basis of the limited comparisons to experimental data currently available, the results indicate that simple intermolecular potential models previously developed for simulating the pure components provide reasonable representations of the energetics and dynamics of these gas-expanded liquids.
本文报道了在298K下沿着实验泡点曲线的不同组成下，CO₂膨胀的环己烷、乙腈和甲醇的分子动力学模拟。模拟的性质包括能量、局部组成、粘度、扩散系数、介电常数和弛豫时间。基于目前与现有实验数据的有限比较，结果表明，先前开发的用于模拟纯组分的简单分子间势模型能够合理地表示这些气体膨胀液体的能量学和动力学。
