使用TraPPE力场在101.325、506.625、1013.25、2533.22和5066.25 kPa处的分子动力学模拟从分子动力学模拟对气态CH4-CO2系统的Fick扩散系数,Journal of Chemical & Engineering Data

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使用TraPPE力场在101.325、506.625、1013.25、2533.22和5066.25 kPa处的分子动力学模拟从分子动力学模拟对气态CH4-CO2系统的Fick扩散系数
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2019-04-19 , DOI: 10.1021/acs.jced.8b01198
Joseph R. Vella ₁

Affiliation

使用分子动力学计算CH ₄ –CO ₂系统的气态Fick扩散系数。CH ₄是由Martin和Siepmann开发的相平衡的统一原子可转移势（TraPPE）力场建模的[ J. Phys。化学乙。1998年，102，2569]，和CO ₂使用由Potoff和SIEPMANN [开发的刚性大霉力场建模AIChE的Ĵ。2001年47，1676]。他们可以充分预测CH ₄ -CO ₂的压缩系数系统在相当大的温度，压力和组成范围内工作。但是，在理想气体混合物假设无效的条件下，观察到与实验值的偏差。结果表明，与实验数据相比，可以获得Fick扩散系数的合理计算，并且在观察到理想气体混合物行为的条件下，文献中也发现了相关性。在混合物不表现为理想气体的情况下，也会进行计算，并将计算结果与上述相关性进行比较。这些方法产生不同的结果，但是在这些条件下缺乏实验数据无法让人说出哪一种更为准确。

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Fick Diffusion Coefficients of the Gaseous CH4–CO2 System from Molecular Dynamics Simulations Using TraPPE Force Fields at 101.325, 506.625, 1013.25, 2533.12, and 5066.25 kPa

Gaseous Fick diffusion coefficients are calculated for the CH₄–CO₂ system using molecular dynamics. CH₄ was modeled using the united-atom transferable potentials for phase equilibria (TraPPE) force field developed by Martin and Siepmann [J. Phys. Chem B. 1998, 102, 2569], and CO₂ was modeled using the rigid TraPPE force field developed by Potoff and Siepmann [AIChE J. 200147, 1676]. They can adequately predict the compressibility factor of the CH₄–CO₂ system over a substantial temperature, pressure, and composition range. However, deviations from experimental values are observed at conditions for which the ideal gas mixture assumption is not valid. It is shown that reasonable calculations of the Fick diffusion coefficient are obtained when compared to experimental data, and a correlation is found in the literature at conditions for which the ideal gas mixture behavior is observed. Calculations are also performed where the mixture does not behave as an ideal gas and are compared to calculations from the aforementioned correlation. The methods yield different results, however the lack of experimental data at these conditions does not allow one to say which are more accurate.

更新日期：2019-05-24

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