期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 9, 期 4, 页码 521-532出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b607030b
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资金
- Engineering and Physical Sciences Research Council [GR/S06233/01] Funding Source: researchfish
Computational methods are described that model accurately the structure of hydrated Ca-bearing zeolites. Using Goosecreekite as a model system we probe the infuence of framework ordering, cation siting and hydration of pores on the structure and its stability. We develop a methodology which allows the location of Al within the framework to be determined together with the position of extra-framework cations, in a stepwise fashion, progressing from an anhydrous model, via a dielectric continuum model, to finally, a fully atomistic model of the water in the intrazeolite pore space. Our methods reveal the complex interplay of short- and long-range interactions on the optimal structure of such materials.
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