日本ゼオライト学会　刊行物 Publication of Japan Zeolite Association

The phase behavior of fluid confined in nanospace often significantly differs from those in bulk phase, because of the possible effects of attraction from pore walls and interfaces in nanoscale. Even for such simple geometries as slit and cylinder, much difficulty comes from simultaneous affection of numerous factors onto the phase behavior, which especially applies to those involving solid phase. The authors employed various types of molecular simulation techniques in order to elucidate the influence of each factor, which was to be thermodynamically modeled for prediction of the phase boundaries. On the basis of the series of findings and models, an entire phase diagram of confined Lennard-Jones fluid, at least in slit-shaped nanopore, can now be predicted, which includes all of the phase boundaries for gas-liquid, liquid-solid, gas-solid coexistence, and the triple point. This article reviews first the recent activities by the authors, then overviews the phase diagram for other geometries, and finally presents hot results for the adsorption-induced lattice structure transition of "flexible" nanoporous bodies (MOF: Metal-Organic Frameworks).