Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
作者： Randall T. Cygan , Jian-Jie Liang , Andrey G. Kalinichev
DOI: 10.1021/JP0363287
关键词: Mineral hydration 、 Experimental methods 、 Chemical physics 、 Aqueous solution 、 Force field (chemistry) 、 Hydroxide 、 Sorption 、 Chemistry 、 Molecular model 、 Computational chemistry
摘要: … In this effort, we have developed a general force field, CLAYFF, suitable for the simulation of … The corresponding CLAYFF bonded parameters for the water and hydroxyl interactions are …
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researchgate.net 参考文章(84)
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