Permalink : http://hdl.handle.net/2115/8307

水分子を含む系の分子シミュレーション計算を行うため，有効原子間相互作用モデルを構築した．モ デルは原子の運動に関して全自由度を有するもので，かつ，水や氷などの凝集体の構造や物性を定量 的に再現できるように最適化された．構造や平衡物性以外に，分子振動スペクトルや誘電率での定量 的再現性が示された．さらに，水和物結晶への応用の有効性が示されている．
An effective interatomic potential model of a H2O molecule was developed to perform molecular simulations of systems that include H2O molecules. The model has total freedom of motion, with parameters optimized to reproduce structures and physical properties of condensed phases such as water and ice. We demonstrated the efficiency of the model not only for equilibrium properties, but also for molecular vibrational spectra of water and ice-Ih and the dielectric properties of water. Efficient applications to hydrate crystals were also demonstrated.