An Efficient Algorithm for Molecular Density Functional Theory in Cylindrical Geometry: Application to Interfacial Statistical Associating Fluid Theory (iSAFT),Industrial & Engineering Chemistry Research

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An Efficient Algorithm for Molecular Density Functional Theory in Cylindrical Geometry: Application to Interfacial Statistical Associating Fluid Theory (iSAFT)
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-03-27 , DOI: 10.1021/acs.iecr.9b06895
Shun Xi ₁ , Jinlu Liu ₁ , Arjun Valiya Parambathu ₁ , Yuchong Zhang ₁ , Walter G. Chapman ₁

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In this work, we present an efficient numerical algorithm for the solution of molecular density functional theory (DFT) in cylindrical geometry to facilitate the study of how curvature affects the microstructure and phase behavior of inhomogeneous fluids. The new solution algorithm is shown to have a better time scaling than the elliptic function method by Malijevskỳ [ J. Chem. Phys. 2007, 126, 134710] and the transform method by Lado [ J. Comput. Phys. 1971, 8, 417−433]. Convergence, performance, and stability of the numerical algorithm are discussed. We showcase two representative applications of the new method for modeling fluid adsorption and bottlebrush polymers using a specific DFT, interfacial statistical associating fluid theory (iSAFT). By comparing iSAFT with molecular simulation results, we found that iSAFT predicts layering transitions above the triple point for methane adsorption, and it captures power-law to parabolic transitions for polymer brush microstructure.

中文翻译：

圆柱几何中分子密度泛函理论的高效算法：在界面统计缔合流体理论（iSAFT）中的应用

在这项工作中，我们提出了一种有效的数值算法，用于解决圆柱几何中的分子密度泛函理论（DFT），从而有助于研究曲率如何影响非均匀流体的微观结构和相行为。新的求解算法显示出比Malijevskỳ[ J. Chem。物理 2007年，126，134710]和Lado [ J. Comput。物理 1971年，8，417-433]。讨论了数值算法的收敛性，性能和稳定性。我们展示了使用特定DFT（界面统计关联流体理论（iSAFT））对流体吸附和牙刷聚合物建模的新方法的两个代表性应用。通过将iSAFT与分子模拟结果进行比较，我们发现iSAFT可以预测甲烷吸附在三点以上的分层跃迁，并且可以捕获聚合物刷微观结构的幂律到抛物线跃迁。

更新日期：2020-03-27

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