Simulations of H2O solid, liquid, and clusters, with an emphasis on ferroelectric ordering transition in hexagonal ice
Simulations of H2O solid, liquid, and clusters, with an emphasis on ferroelectric ordering transition in hexagonal ice
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DOI：
10.1021/jp980866f
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发表时间：
1998-10-29
影响因子：
3.3
通讯作者：
Sadlej, J
中科院分区：
文献类型：
--
作者：
Buch, V;Sandler, P;Sadlej, J
模拟水冰，液体，和集群（H2O）（n）n小于或等于7。第一部分是冰的定向能量学。普通的六方冰在取向上是无序的;在72 K时可以诱导向有序形式的转变。最近证明的冰XI的铁电结构（杰克逊，S. M.;维尔德;惠特沃思河W的; Oguro，M.;威尔逊角，澳-地物理化学杂志B 1997，101，6142）似乎与我们对H2O的理解相矛盾. H2O相互作用一个可极化的水的潜力，提出了占定性铁电冰XI的存在，其关键成分是极化中心的位置。这种潜力，然后在经典的轨迹模拟水的结构，能量，自扩散和介电常数进行测试。团簇的能量和转动常数的计算使用刚体扩散蒙特卡罗技术。
Simulations are presented of H2O ice, liquid, and clusters (H2O)(n) n less than or equal to 7. The first part is devoted to orientational energetics of ice. Ordinary hexagonal ice is orientationally disordered; a transition to an ordered form lice XI) can be induced at 72 K. The recently demonstrated ferroelectric structure of ice XI (Jackson, S. M.; Wield, V. M.; Whitworth, R. W.; Oguro, M.; Wilson, C. J. Phys. Chem. B 1997, 101, 6142) seems to contradict our understanding of H2O ... H2O interactions. A polarizable water potential is proposed that accounts qualitatively for the existence of ferroelectric ice XI; its crucial ingredient is the location of the polarizability center. This potential is then tested in classical trajectory simulations of water structure, energetics, selfdiffusion, and dielectric constant. Cluster energetics and rotational constants are calculated using the rigid body diffusion Monte Carlo technique.