Extended MARTINI water model for heat transfer studies

Abstract

The computationally efficient classical MARTINI model is extended to simulate heat transfer simulations of water. The current MARTINI model, variations of it and other coarse grain water models focus on reproducing the thermodynamic properties below or at room temperature, hence making them unsuitable for studying high temperature simulations especially evaporation at ${100}^{\circ }\mathrm{C}$. In this work, the MARTINI model is reparametrised using a combination of Genetic Algorithm, Artificial Neural Network and Nelder–Mead optimisation technique to match the phase equilibrium properties of water. The reparametrised model (MARTINI-E) accurately reproduces density, enthalpy of vaporisation and surface tension at ${100}^{\circ }\mathrm{C}$ and outperforms other leading coarse grain water models. The model is also validated using the energy conservation and enthalpy change due to latent heat in a lamellar system. This new water model can be used for simulating phase change phenomena, thin film evaporation and other energy transport mechanisms accurately.

GRAPHICAL ABSTRACT

Keywords:

• CGMD
• water models
• molecular dynamics
• MARTINI
• optimisation

Disclosure statement

No potential conflict of interest was reported by the author.