An equation-of-state contribution for polar components : Quadrupolar molecules
An equation-of-state contribution for polar components : Quadrupolar molecules
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极性成分的状态方程贡献：四极分子
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发表时间：
2005
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通讯作者：
J. Gross
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文献类型：
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作者：
J. Gross
基于三阶微扰理论，建立了四极相互作用的状态方程(EOS)贡献。将模型常数调整为文献中双中心Lennard-Jones(2CLJ)加点四极流体汽液平衡的综合分子模拟数据。模拟数据涵盖了L*从0(球形)到0.8的分子伸长。状态方程既适用于2CLJ流体，也适用于切球Lennard-Jones框架。它适用于具有微扰链统计缔合流体理论(PC-SAFT)状态方程的真实物质的纯组分和混合物。可以直接在状态方程中使用四极矩的表格值(独立确定)，这样就不会引入额外的纯分量参数。与没有具体考虑四极相互作用的情况相比，该模型系统地改善了纯组分的性质和二氧化碳等强四极组分的混合相平衡，所需的二元相互作用参数的绝对值显著降低。©2005美国化学工程师学会学报，2005
An equation-of-state (EOS) contribution for quadrupolar interactions is developed based on a third-order perturbation theory. Model constants are adjusted to comprehensive molecular simulation data for vapor–liquid equilibria of the two-center Lennard–Jones (2CLJ) plus pointquadrupole fluid from the literature. Molecular elongations L* from 0 (spherical) to 0.8 are covered by the simulation data. The EOS is suited for both, the 2CLJ fluid and the tangent-sphere Lennard–Jones framework. It is applied to pure components and mixtures of real substances with the perturbed-chain statistical associating fluid theory (PC-SAFT) EOS. It is possible to use tabulated values of quadrupolar moments (independently determined) directly in the EOS, so that no additional pure component parameter is introduced. Compared with the case where quadrupolar interactions are not specifically accounted for, the proposed model gives a systematic improvement of pure component properties and of mixture phase equilibria of strong quadrupolar components, such as carbon dioxide, and the absolute value of the required binary interaction parameter is significantly reduced. © 2005 American Institute of Chemical Engineers AIChE J, 2005