Article
Version 1
Preserved in Portico This version is not peer-reviewed
Machine Learned Coarse Grain Water Models for Evaporation Studies
Version 1
: Received: 5 July 2020 / Approved: 7 July 2020 / Online: 7 July 2020 (11:03:25 CEST)
How to cite: Yesudasan, S.; Averett, R.; Chacko, S. Machine Learned Coarse Grain Water Models for Evaporation Studies. Preprints 2020, 2020070126. https://doi.org/10.20944/preprints202007.0126.v1 Yesudasan, S.; Averett, R.; Chacko, S. Machine Learned Coarse Grain Water Models for Evaporation Studies. Preprints 2020, 2020070126. https://doi.org/10.20944/preprints202007.0126.v1
Abstract
Evaporation studies of water using classical molecular dynamics simulations are largely limited due to its high computational expense. We aim at addressing the computational issues by developing a coarse grain model for evaporation of water on solid surfaces by combining four water molecules into a single bead. Most commonly used mono atomic pair potentials like Lennard Jones, Morse, Mie and three body potential like Stillinger-Weber are optimized using a combination of Genetic algorithm and Nelder-Mead algorithm. Among them, Stillinger-Weber based model shows excellent agreement of density and Enthalpy of vaporization with experimental results for a wide range of temperatures. Further, the new water model is used to simulate contact angle of water and thin film evaporation from surfaces with different wettabilities.
Keywords
Coarse Grain Models; Water Models; Nanoscale Evaporation; Nano Channels; Molecular Dynamics
Subject
Engineering, Mechanical Engineering
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Comments (0)
We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.
Leave a public commentSend a private comment to the author(s)
* All users must log in before leaving a comment