Path sampling calculation of methane diffusivity in natural gas hydrates from a water-vacancy assisted mechanism

Journal of the American Chemical Society

Volumn 130, Issue 51, 2008, Pages 17342-17350

  Peters, Baron ^a,c   Zimmermann, Nils E R ^a,d   Beckham, Gregg T ^b,e   Tester, Jefferson W ^b   Trout, Bernhardt L ^b  

^a UNIVERSITÉ DE LYON   (France)

^b Massachusetts Institute of Technology Cambridge   (United States)

^c University of California   (United States)

^d HAMBURG UNIVERSITY OF TECHNOLOGY   (Germany)

^e NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSIVITIES; EQUILIBRIUM PATH; FREE ENERGY LANDSCAPE; FREE-ENERGY CALCULATIONS; IN-DIFFUSION; INTERMEDIATE CONFIGURATION; KINETIC MONTE CARLO; KINETIC MONTE CARLO SIMULATION; PATH SAMPLING; REACTIVE FLUX; REACTIVE TRAJECTORIES; SELF-DIFFUSION; SHALLOW WELLS; SLOW PATHWAYS; TECHNOLOGICAL CHALLENGES; TECHNOLOGICAL PERSPECTIVE; TRANSMISSION COEFFICIENTS; UMBRELLA SAMPLING; VACANCY-ASSISTED DIFFUSION;

CRYSTAL STRUCTURE; DIFFUSION; FREE ENERGY; GAS INDUSTRY; HYDRATION; METHANE; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NATURAL GAS; RADIATION DAMAGE; RATE CONSTANTS; TRANSPORT PROPERTIES; VACANCIES;

GAS HYDRATES;

METHANE; NATURAL GAS; WATER;

ALGORITHM; ARTICLE; CALCULATION; CHEMICAL PARAMETERS; CHEMICAL REACTION KINETICS; CRYSTAL; DIFFUSION; DONOR; ENERGY; MONTE CARLO METHOD; SAMPLING; SIMULATION;

EID: 67749108283     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja802014m     Document Type: Article

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