粘土鉱物と水の物性ー分子動力学シミュレーションによる

概要

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An interatomic potential model and a parameter set are presented for the molecular simulations of systems relating to clay. MD simulations of water and ice-Ih showed the validity of this model by reproducing structures and physical properties for the wide range of temperatures. The swelling properties of beidellite were simulated for various hydration numbers. The step-wise increase of basal spacing was shown with increasing hydration numbers, which are assigned to zero-, one-, two- and three-layer hydrations. The slope of internal energy of interlayer water for the increasing hydration number also shows step-wise behavior. MD simulations of clay molecule-water and aqueous solution systems were performed. Structural and physical properties of the interface were investigated as local properties. Electrical double layer and the diffusion layer were investigated for both systems.