Molecular Density Functional Theory under homogeneous reference fluid approximation

Abstract : Solvation properties play an important role in chemical and bio-chemical issues. The molecular density functional theory (MDFT) is one of the frontier numerical methods to evaluate these properties, in which the solvation free energy functional is minimized for an arbitrary solute in a periodic cubic solvent box. In this thesis, we work on the evaluation of the excess term of the free energy functional under the homogeneous reference fluid (HRF) approximation, which is equivalent to hypernetted-chain (HNC) approximation in integral equation theory. Two algorithms are proposed: the first one is an extension of a previously implemented algorithm, which makes it possible to handle full 3D molecular solvent (depending on three Euler angles) instead of linear solvent (depending on two angles); the other one is a new algorithm that integrates the molecular Ornstein-Zernike (OZ) equation treatment of angular convolution into MDFT, which in fact expands the solvent density and the functional gradient on generalized spherical harmonics (GSHs). It is shown that the new algorithm is much more rapid than the previous one. Both algorithms are suitable for arbitrary three-dimensional solute in liquid water, and are able to predict the solvation free energy and structure of ions and molecules.
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Lu Ding. Molecular Density Functional Theory under homogeneous reference fluid approximation. Theoretical and/or physical chemistry. Université Paris-Saclay, 2017. English. ⟨NNT : 2017SACLV004⟩. ⟨tel-01557535⟩

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