Multiresolution numerical methods for the integral equation theory of solute-solvent interactions in molecular liquids

• Applicant: Professor Dr. Maxim Vladimir Fedorov
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2010 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 181654620

The integral equation theory of molecular liquids has been proven to be a powerful tool for the calculation of both structural and thermodynamical properties of molecular systems in fluids. However, even for the simplest case of a monoatomic solute immersed in a molecular liquid the theory requires a non-trivial numerical solution of a system of integral equations of the Ornstein-Zernike type. The complexity of solution dramatically increases with the increasing number of interacting molecular sites of the solute and the model liquid. That is why the theory is still far from being 'tool of the trade' for modelling condensed molecular systems, mainly, because of the lack of efficient algorithms and numerical libraries available. The main objective of the proposal is to develop an efficient computational tool for the integral equation theory of solute-solvent interactions in molecular liquids using the modern methods of computational mathematics such as multiresolution wavelet approximation and multi-grid methods for nonlinear equations. We plan to deliver a collection of numerical libraries which can be used for a wide area of applications of the theory from simple monoatomic solutes to biomolecules and supramolecular assemblies in aqueous solutions.

• DFG Programme: Research Grants
• International Connection: United Kingdom