I123 SiO_2-水/IPA界面近傍における構造と物質輸送に関する分子動力学的研究(一般講演(4))

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In heterogeneous interface systems such as two-phase interfaces and membranes, mass transport in the vicinity of the interfaces exhibits complicated characteristics and an essential understanding of their mechanism is of critical importance. In the present study, molecular dynamics simulations of silica-water and silica-IPA (iso-propyl alcohol) interfaces have been performed in order to investigate molecular-scale structure of the adsorption layers of liquid molecules and molecular transport characteristics. As typical terminations of silica surface, H- and OH-terminated ones were used and behaviors of liquid water and IPA molecules in the vicinity of these surfaces were analyzed. Self-diffusion coefficients in the direction parallel to the interface were measured and the mass transfer properties were discussed.
2011-10-28