Dimensionality reduction of free energy profiles of benzene in silicalite-1: Calculation of diffusion coefficients using transition state theory

Molecular Simulation

Volumn 40, Issue 1-3, 2014, Pages 80-100

  Kolokathis, Panagiotis D ^a   Pantatosaki, Evangelia ^a   Gatsiou, Christina Anna ^a   Jobic, Hervé ^b   Papadopoulos, George K ^a   Theodorou, Doros N ^a  

^a NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

^b CNRS   (France)

Author keywords

benzene; diffusivity; silicalite 1; transition state theory; umbrella sampling

Indexed keywords

COMPUTATIONAL METHODOLOGY; DEVELOPMENT AND APPLICATIONS; DIMENSIONALITY REDUCTION; MULTIDIMENSIONAL PROBLEMS; SILICALITE-1; SPATIALLY PERIODIC SYSTEMS; TRANSITION STATE THEORIES; UMBRELLA SAMPLING;

ACTIVATION ENERGY; DIFFUSION; FREE ENERGY; POROUS MATERIALS; RATE CONSTANTS; SILICATE MINERALS; THREE DIMENSIONAL;

BENZENE;

EID: 84896772826     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2013.840895     Document Type: Article

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