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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Molecular Dynamics Simulation of Diffusion and Structure of Some n-Alkanes in near Critical and Supercritical Carbon Dioxide at Infinite Dilution
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Molecular Dynamics Simulation of Diffusion and Structure of Some n-Alkanes in near Critical and Supercritical Carbon Dioxide at Infinite Dilution

机译：无限稀释下近临界和超临界二氧化碳中某些正构烷烃扩散和结构的分子动力学模拟

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摘要

The diffusion coefficients of n-alkanes (from CH4 to C_(14)H_(30)) in near critical and supercritical carbon dioxide at infinite dilution have been studied by molecular dynamics simulation. The simulation results agree well with experiment, which suggests that the simulation method is a powerful tool to obtain diffusion coefficients of solutes in fluids at high pressures. The local structures of such fluids are further investigated by calculating radial distribution functions and coordination numbers. Meanwhile, the dihedral, end-to-end distance and radius of gyration, which are calculated to characterize the flexibility of n-alkanes, are used to reasonably explain the abnormal trends on radial distribution functions and coordination numbers. Moreover, it is found that the flexibility effects on diffusion in pure n-alkanes and infinitely dilute n-alkane/CO2 system are different. The differences in MD simulation results of molecular diffusion in such systems could be qualitatively explained by the flexibility.
机译：通过分子动力学模拟研究了近临界和超临界二氧化碳中正构烷烃（CH4至C_（14）H_（30））的扩散系数。模拟结果与实验结果吻合良好，表明该模拟方法是获得高压流体中溶质扩散系数的有力工具。通过计算径向分布函数和配位数，可以进一步研究此类流体的局部结构。同时，利用二面角，端到端距离和回转半径来表征正构烷烃的柔性，以合理地解释径向分布函数和配位数的异常趋势。此外，发现在纯正构烷烃和无限稀释的正构烷烃/ CO2系统中，扩散对柔韧性的影响是不同的。在这种系统中分子扩散的MD模拟结果的差异可以通过灵活性来定性地解释。

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