GROMOS polarisable model for acetone

ABSTRACT

A polarisable model for acetone, COS/A, is proposed that is based on the charge-on-spring (COS) polarisation model and is compatible with the polarisable COS/D2 and COS/G2 models for liquid water. A series of acetone-water mixtures at different acetone mole fractions was simulated using the new model in conjunction with the mentioned polarisable and the non-polarisable SPC and SPC/E water models. The model was parameterised to reproduce the following liquid acetone properties: density, heat of vaporisation, surface tension, dielectric permittivity, self diffusion and heat capacity and subsequently tested in mixtures with water using different water models. For pure liquid acetone the polarisable COS/A model agrees better with experimental data than the non-polarisable Kirkwood-Buff derived force field (KBFF) model, which was parameterised using experimental data for a 0.5 mole fraction acetone-water mixture. For such mixtures the polarisable models yield better agreement with experiment than the non-polarisable models for the heat of vaporisation and dielectric permittivity, while worse agreement for diffusion. The computational cost of simulating the polarisable acetone-water mixtures is a factor of 3 to 4 higher compared with the non-polarisable models due to the increased number of interaction sites and the multiple iterations required to evaluate self-consistently the positions of the COS sites at every simulation step. The COS/A acetone model can be used in biomolecular simulations in conjunction with the mentioned polarisable water models to solvate biomolecules.

KEYWORDS:

• Acetone
• GROMOS
• polarisable force field
• polarisation

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was financially supported by of the Swiss National Science Foundation [grant number 20020-137827]; the European Research Council (ERC) [grant number 228076] , which is gratefully acknowledged.