Document Detail

First-principles study of ammonium ions and their hydration in montmorillonites.
MedLine Citation:
PMID:  23325569     Owner:  NLM     Status:  Publisher    
Density functional theory calculations were performed to investigate the adsorption and hydration of an ammonium ion (NH(4) (+)) confined in the interlayer space of montmorillonites (MMT). NH(4) (+) is trapped in the six-oxygen-ring on the internal surface and forms a strong binding with the surface O atoms. The hydration of NH(4) (+) is affected significantly by the surface. Water molecules prefer the surface sites, and do not bind with the NH(4) (+) unless enough water molecules are supplied. Moreover, the water molecules involved in NH(4) (+) hydration tend to bind with the surface simultaneously. The hydration energy increases with the intercalated water molecules, in contrast to that in gas phase. In addition, the hydration leads to the extension of MMT basal spacing.
Jing Shi; Houbin Liu; Yingfeng Meng; Zhaoyang Lou; Qun Zeng; Mingli Yang
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-17
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-17     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
State Key Laboratory of Oil and Gas Reservoir Geology and Exploration, School of Petroleum Engineering, Southwest Petroleum University, Chengdu, 610500, China.
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