Fick diffusion coefficients in ternary liquid systems from equilibrium molecular dynamics simulations

Industrial and Engineering Chemistry Research

Volumn 51, Issue 30, 2012, Pages 10247-10258

  Liu, Xin ^a,b   Martín Calvo, Ana ^c   McGarrity, Erin ^b   Schnell, Sondre K ^b   Calero, Sofía ^c   Simon, Jean Marc ^d   Bedeaux, Dick ^e   Kjelstrup, Signe ^b,e   Bardow, André ^a,b   Vlugt, Thijs J H ^b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^c UNIVERSIDAD PABLO DE OLAVIDE   (Spain)

^d UNIVERSITÉ DE BOURGOGNE   (France)

^e NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FLUCTUATION; EQUILIBRIUM MOLECULAR DYNAMICS; IDEAL MIXING; LIQUID MIXTURE; MAXWELL-STEFAN; MD SIMULATION; MOLECULAR PICTURES; MOLECULAR SPECIES; MULTI-COMPONENT DIFFUSION; SIMULATION BOXES; TERNARY LIQUID SYSTEMS; THERMODYNAMIC FACTORS; TRANSPORT DIFFUSIVITY;

ACETONE; EXPERIMENTS; LIQUIDS; METHANOL; MOLECULAR DYNAMICS; THERMODYNAMICS;

DIFFUSION;

EID: 84864434731     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie301009v     Document Type: Article

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