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Solubilities in supercritical fluids from the virial equation of state

机译:从状态状态方程看超临界流体的溶解度

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We present a simple treatment of supercritical fluid extraction for binary (solvent-solute) and ternary (solvent-solute-cosolvent) systems. Solubility predictions are made using the virial equation of state. The solute chemical potential is calculated up to fourth order in the fluid density. There are no adjustable parameters: the pressure mixture virial coefficients B_(α β), C_(α β γ) and D_(α β γ δ) are computed directly from the potentials representing the interactions of solvent, solute and cosolvent molecules. For the purposes of illustration we assume these are of Lennard-Jones form; however, the method is considerably more general, and may be applied even when the potentials are anisotropic. Computer simulations have also been performed, and confirm the accuracy of this approach at densities up to twice the critical density. Our analysis of ternary systems helps to identify the nature of the interactions primarily responsible for entrainer effects.
机译:我们介绍了一种用于二元(溶剂-溶质)和三元(溶剂-溶质-助溶剂)系统的超临界流体萃取的简单处理方法。溶解度的预测是使用状态状态方程进行的。溶质化学势可以计算出流体密度的四阶。没有可调整的参数:直接从代表溶剂,溶质和助溶剂分子相互作用的电势中计算出压力混合物的维里系数B_(αβ),C_(αβγ)和D_(αβγδ)。为了说明的目的,我们假设它们是Lennard-Jones形式的。然而,该方法相当普遍,即使电位是各向异性的也可以应用。还进行了计算机模拟,并证实了这种方法在高达临界密度两倍的密度下的准确性。我们对三元系统的分析有助于确定引起夹带剂作用的主要相互作用。

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