TY - GEN
T1 - Molecular analysis on the dynamic properties of water droplet at solid-liquid interface based on MD simulations
AU - Yamaguchi, Yasutaka
AU - Surblys, Donatas
AU - Nakaoka, Satoshi
AU - Kuroda, Koji
AU - Nakajima, Tadashi
AU - Fujimura, Hideo
PY - 2011/12/1
Y1 - 2011/12/1
N2 - 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.
AB - 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.
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M3 - Conference contribution
SN - 9780791838921
T3 - ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
BT - ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
T2 - ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
Y2 - 13 March 2011 through 17 March 2011
ER -