Using DL_POLY to study the sensitivity of liquid structure to potential parameters

Ruth Lynden-Bell (1) , Tristan Youngs (2)

1 Chemistry
2 School of Maths and Physics

Two case studies are presented showing the local structure in liquids and how it responds to changes in the intermolecular potential. The idea is to use realistic and unrealistic potentials in order to determine the sensitivity of local liquid structure to potential parameters. The first case study concerns two families of modified water models. In the 'hybrid' family the hydrogen bond strength is reduced, but the geometry kept constant; in the second family the molecular geometry is changed by reducing the bond angle, keeping a constant molecular dipole moment. The local structure is measured by radial distribution functions, three dimensional probability distribution functions and three body angular correlations. The second case study concerns the ionic liquid dimethylimidazolium chloride ([C1mim]Cl). The effect of reducing the hydrogen bonding potential of the cations while maintaining their charge is examined.

Mots clés: Physical Sciences

Ruth Lynden-Bell, Tristan Youngs. Using DL_POLY to study the sensitivity of liquid structure to potential parameters. Molecular Simulation, 2007, 32 (12-13), pp.1025-1033. ⟨10.1080/08927020600823133⟩. ⟨hal-00514983⟩