A density-functional method is formulated to compute the free energy of solvation through combination with molecular simulation only of the reference-solvent and solution systems, which are the endpoints for the process of solute insertion. The concept of solvation is actually extended here to denote not only the dissolution of a molecule in homogeneous fluid, but also the partitioning into such nanoscale structures as micelle and lipid membrane and the physisorption onto gas-liquid and solid-liquid interfaces. The energy-representation formalism is then developed to address the extended classes of solvation in a unified manner. It is formulated by adopting the solute-solvent pair energy as a one-dimensional coordinate for the distribution functions, and the free energy of solvation is obtained efficiently through an approximate functional consisting of the energy distribution functions.<br/><br/>The present talk introduces the energy-representation formalism in the density-functional method for the solvation free energy, with applications to the peptide configuration in lipid membrane, the water dissolution into polymer, and the physisorption onto urea crystal in contact with liquid water. The lipid and water are viewed as an inhomogeneous, mixed-solvent system in the treatment of the peptide-membrane interaction, and the role of water is pointed out in determining the favorable configuration of the peptide solute within the membrane. Polymer is a highly flexible solvent in the dissolution of water, and it is shown that chemical accuracy for the dissolution free energy is achieved with all-atom computation. Physisorption onto the solid-liquid interface is also addressed within the common framework, and the connection to the crystal morphology is discussed in terms of the crystal-face dependence of the adsorption free energy.

Exploring diverse classes of solvation through endpoint density-functional for free energy

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.