2021
DOI: 10.48550/arxiv.2106.15960
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Adaptive intermolecular interaction parameters for accurate Mixture Density Functional Theory calculations

Abstract: The description of fluid mixtures molecular behavior is significant for various industry fields due to the complex composition of fluid found in nature. Statistical mechanics approaches use intermolecular interaction potential to predict fluids behavior on the molecular scale. The paper provides a comparative analysis of mixing rules applications for obtaining intermolecular interaction parameters of mixture components. These parameters are involved in the density functional theory equation of state for mixtur… Show more

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