Molecular analysis on the dynamic properties of water droplet at solid-liquid interface based on MD simulations

Yasutaka Yamaguchi, Donatas Surblys, Satoshi Nakaoka, Koji Kuroda, Tadashi Nakajima, Hideo Fujimura

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Molecular dynamics simulations of single water or waterIPA (Isopropyl-alcohol) mixture droplets on a solid suiface were performed. The interaction for solid-water molecules was modeled as the combination of L-J and Coulomb potentials, and the effects of Coulomb interaction were independently investigated by appending arbitrary electric charge as a parameter on the solid surface. The water droplet became more wettable both with positive and negative surface charges as the absolute value of the electric charge increaseci and the cosine of the contact angle was roughly a linear function of the absolute value of the electric charge although the correlation was obviously different between positive and negative charge values. Multiple molecular orientations seemed possible as local equilth Hum states near the adsorption layer on negatively charged surface, and the mean rotational diffusion was higher there. On the other hancZ mean rotational diffusion was reduced in the vicinity of the positively charged surface.

Original languageEnglish
Title of host publicationASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
Publication statusPublished - 2011 Dec 1
Externally publishedYes
EventASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States
Duration: 2011 Mar 132011 Mar 17

Publication series

NameASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

Other

OtherASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
CountryUnited States
CityHonolulu, HI
Period11/3/1311/3/17

ASJC Scopus subject areas

  • Energy Engineering and Power Technology

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