Computational study for water sorption in AlPO4-5 and AlPO 4-11 molecular sieves

Langmuir

Volumn 26, Issue 3, 2010, Pages 1755-1764

  Pillai, Renjith S ^a   Jasra, Raksh V ^a,b  

^a CSIR CENTRAL SALT AND MARINE CHEMICALS RESEARCH INSTITUTE   (India)

^b RELIANCE INDUSTRIES LIMITED   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED WATER; CANONICAL MONTE CARLO; COMPUTATIONAL STUDIES; DFT CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN BONDINGS; PERDEW-BURKE-ERNZERHOF; PERIODIC DENSITY FUNCTIONAL THEORY; QUANTUM-MECHANICAL CALCULATION; WATER ADSORPTION; WATER LOADING; WATER MOLECULE; WATER SORPTION;

ADSORPTION; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; MOLECULAR SIEVES; MOLECULES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SIEVES; SORBENTS; SULFUR COMPOUNDS;

MONTE CARLO METHODS;

EID: 75749101829     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la902629g     Document Type: Article

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