Application of free energy calculations at an ultrahigh temperature for estimation of molecular diffusivities and permeabilities in zeolite nanopores at an ambient temperature

Journal of Physical Chemistry B

Volumn 113, Issue 40, 2009, Pages 13313-13321

  Nagumo, Ryo ^a,c   Takaba, Hiromitsu ^b   Nakao, Shin Ichi ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

^c KYUSHU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY MIXTURES; CAPILLARITY; FREE ENERGY; GAS PERMEABILITY; IONIC CONDUCTION; MOLECULAR DYNAMICS; NANOPORES; TEMPERATURE; ZEOLITES;

AMBIENT TEMPERATURES; COMPUTATIONAL TIME; DIFFUSIVITIES; FICK'S FIRST LAW; FREE-ENERGY CALCULATIONS; GUEST MOLECULES; HOPPING RATE; MOLECULAR DIFFUSION; MOLECULAR DIFFUSIVITY; NON EQUILIBRIUM; SINGLE COMPONENTS; TRANSITION STATE THEORIES; ULTRAHIGH TEMPERATURE;

DIFFUSION;

EID: 70349669398     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905328w     Document Type: Article

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