Molecular-level simulations of chemical reaction equilibrium and diffusion in slit and cylindrical nanopores: Model dimerisation reactions

Molecular Simulation

Volumn 39, Issue 13, 2013, Pages 1103-1120

  Lísal, Martin ^a,b   Předota, Milan ^a,c   Brennan, John K ^d  

^a INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^b J E PURKINJE UNIVERSITY   (Czech Republic)

^c UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^d U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

molecular dynamics; reaction ensemble Monte Carlo; slit and cylindrical nanopores

Indexed keywords

AVERAGE CONCENTRATION; CHEMICAL EQUILIBRIUMS; CHEMICAL REACTION EQUILIBRIUM; CYLINDRICAL NANOPORES; ENSEMBLE MONTE CARLO; MEAN-SQUARE DISPLACEMENT; REACTION EQUILIBRIUM; SELF-DIFFUSION COEFFICIENTS;

COMPUTER SIMULATION; DIMERS; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; MONTE CARLO METHODS; NANOPORES; REACTION KINETICS; VAPORS;

DIFFUSION IN LIQUIDS;

EID: 84886723530     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2013.797576     Document Type: Article

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