The effect of interfacial charge distributions and terminations in LTA zeolites
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- 作者：Bjø ; rnar Jensen ; Bjø ; rn Kvamme ; bjorn.kvamme@ift.uib.no" class="auth_mail" title="E-mail the corresponding author ; Tatiana Kuznetsova
- 关键词：Molecular dynamics ; Zeolite ; LTA ; Interface ; Electrostatics
- 刊名：Microporous and Mesoporous Materials
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：224
- 期：Complete
- 页码：135-142
- 全文大小：1780 K
文摘
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Molecular Dynamics simulations of interface systems with LTA-4A zeolite and water.
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Emphasis on hydroxylated S4R- and D4R-terminations and the effect of the termination.
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We show the effect of varying interfacial charge distributions for D4R-terminations.