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Ab Initio Investigation of Water,Aqueous Solution and water-Solid Interface

机译:AB Initio水,水溶液和水固型界面调查

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Recent remarkable progresses of microscopic understanding for water,aqueous solution and water-solid interface have been obtained by the ab initio method.Most of their structural and physicochemical properties(density,diffusivity,po-larizability,vibrational spectra,hydration mechanism,etc.)can be investigated by this method.In this paper,we will review latest progress of understanding of water,aqueous solution and water-solid interface at a microscopic level by using state of the art computational approach.Actually,most of these meaningful works about water and aqueous solution were done since the latter half of 1990s by the cooperative group of theoretical chemists and theoretical physicists mainly from Europe(Marx et al.,1997;Ramaniah et al.,1999;Silvestrelli and Parrinello,1999;Geissler et al.,2001).And for these studies,several important computation methods have been developed.With the recent increase in the calculation power of computers,the system including water-solid surface is also becoming practical targets.
机译:AB Initio方法获得了对水,水溶液和水固型界面进行显微镜的显着进展,其结构和物理化学特性(密度,扩散,PO - 促进性,振动光谱,水化机制等。)可以通过这种方法调查。本文通过使用现有技术的计算方法,审查微观水平的对水,水溶液和水固型界面的了解的最新进展情况。关于水的大多数有意义的工作自20世纪90年代后半部分由主要的理论化学家和理论物理学家主要来自欧洲(Marx等,1997; Ramaniah等,1999; Silvestrelli和Parrinello,1999; Geissler等, 2001)。对于这些研究,已经开发了几种重要的计算方法。最近计算机的计算能力增加,包括水固体表面的系统是也成为实际目标。

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