MD Study on the Effect of Alcohol Additives on the Interfaces and Wetting of a Water Droplet

概要

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Molecular dynamics simulations of single water, water-methanol or water-IPA (isopropyl-alcohol) mixture droplets on a solid surface were performed with various mixture ratios. An increase in alcohol fraction generally gave an increase in droplet wettability. Both methanol and IPA molecules showed a strong preference to gather at various interfaces, with methanol molecules also showing a strong tendency to diffuse into the droplet bulk. Specific interfacial tensions were investigated using quasi-one-dimensional simulation systems, and liquid-vapor and solid-liquid interfacial tensions were found to decrease greatly due to the presence of interfacial alcohol. Young's relation was found to hold quantitatively well for both water-methanol and water-IPA droplets.
一般社団法人電子情報通信学会の論文
2013-07-22