Better models of solvation in quantum chemistry

Presently the key competing techniques for modelling solvation of chemical processes are QM/MM, in which the quantum mechanical treatment of the solute is treated in a molecular mechanical model of the solvent; and continuum solvation models, in which the dielectric response of the solvent is considered. Both have their strengths, but the key disadvantage of the former is the need for extensive thermodynamic sampling; and the key disadvantage of the latter is lack of treatment of any effect beyond dielectric screening. In the project we aim to build better theoretical models for solvation, improving the coverage of important physical effects whilst still avoiding the need for expensive simulations. The three key elements are: (1) inclusion of effects other than dielectric screening, such as Pauli repulsion and dispersion; (2) construction of models that correctly account for the effect of the solvent on molecular structure of the solute, by including terms to account for the energetic const of forming the cavity; and (3) rigorous testing and chemical applications in the field of optimization of transition metal homogeneous catalysts

Modelling and simulation are playing an increasingly central role in all branches of science, both in Universities and in
industry, partly as a result of increasing computer power and partly through theoretical developments that provide more reliable models. Applications range from modelling chemical reactivity to simulation of hard, glassy, soft and biological materials; and modelling makes a decisive contribution to industry in areas such as drug design and delivery, modelling of reactivity and catalysis, and design of materials for opto-electronics and energy storage.

The UK (and all other leading economies) have recognised the need to invest heavily in High-Performance Computing to maintain economic competitiveness. We will deliver impact by training a generation of students equipped to develop new theoretical models; to provide software ready to leverage advantage from emerging computer architectures; and to pioneer the deployment of theory and modelling to new application domains in the chemical and allied sciences.

Our primary mechanisms for maximizing impact are:

(i) Through continual engagement, from the beginning, with industrial partners and academic colleagues to ensure clarity about their real training needs.
(ii) By ensuring that theory, as well as software and application, forms an integral part of training for all of our students: this is prioritised because the highest quality theoretical research in this area has led to game-changing impacts.
(iii) Through careful construction of a training model that emphasizes the importance of providing robust and sustainable software solutions for long-term application of modelling and simulation to real-world problems.
(iv) By an extensive programme of outreach activities, designed to ensure that the wider UK community derives direct and substantial benefit from our CDT, and that the mechanisms are in place to share best practice.