Maxwell-Stefan diffusivities in liquid mixtures: Using molecular dynamics for testing model predictions

Fluid Phase Equilibria

Volumn 301, Issue 1, 2011, Pages 110-117

  Liu, Xin ^a,b   Vlugt, Thijs J H ^b   Bardow, André ^a,b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Maxwell Stefan diffusivity; Molecular simulation; Multicomponent transport diffusion; Vignes equation

Indexed keywords

BINARY DATA; CHEMICAL PROCESS; DIFFUSIVITIES; DRIVING FORCES; EQUILIBRIUM MOLECULAR DYNAMICS; INFINITE DILUTION; LIQUID MIXTURE; MAXWELL - STEFAN DIFFUSIVITIES; MAXWELL-STEFAN; MOLECULAR SIMULATION; MULTI-COMPONENT DIFFUSION; MULTICOMPONENT TRANSPORT; N-HEXANE; PREDICTIVE MODELS; SELF-DIFFUSIVITY; TESTING MODELS; THEORETICAL BASIS; TRANSPORT DIFFUSION; VIGNES EQUATION; YIELDING ERRORS;

COMPUTER SIMULATION; ERRORS; FORECASTING; HEXANE; LIQUIDS; MAXWELL EQUATIONS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PHASE EQUILIBRIA; PREDICTIVE CONTROL SYSTEMS; TERNARY SYSTEMS; TOLUENE;

DIFFUSION;

EID: 78650589340     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2010.11.019     Document Type: Article

References (40)

1. van den Bergh J.M., Ban S., Vlugt T.J.H., Kapteijn F. Modeling the loading dependency of diffusion in zeolites: the relevant site model extended to mixtures in DDR-type zeolite. J. Phys. Chem. C 2009, 113:21856-21865.
2. Krishna R., van Baten J.M. Unified Maxwell-Stefan description of binary mixture diffusion in micro- and meso-porous materials. Chem. Eng. Sci. 2009, 64:3159-3178.
3. Krishna R., Wesselingh J.A. The Maxwell-Stefan approach to mass transfer. Chem. Eng. Sci. 1997, 52:861-911.
4. Poling B.E., Prausnitz J.M., O'Connell J.P. The Properties of Gases and Liquids 2001, McGraw-Hill, United States of America.
5. Bardow A., Göke V., Koß H.J., Marquardt W. Ternary diffusivities by model-based analysis of Raman spectroscopy measurements. AIChE J. 2006, 52:4004-4015.
6. Bardow A., Marquardt W., Göke V., Koß H.J., Lucas K. Model-based measurement of diffusion using Raman spectroscopy. AIChE J. 2003, 49:323-334.
7. van de Ven-Lucassen I.M.J.J., Kieviet F.G., Kerkhof P.J.A.M. Fast and convenient implementation of the Taylor dispersion method. J. Chem. Eng. Data 1995, 40:407-411.
8. van de Ven-Lucassen I.M.J.J., Kemmere M.F., Kerkhof P.J.A.M. Complications in the use of the Taylor dispersion method for ternary diffusion measurements: methanol+acetone+water mixtures. J. Solution Chem. 1997, 26:1145-1167.
9. Bardow A., Kriesten E., Voda M.A., Casanova F., Blümich B., Marquardt W. Prediction of multicomponent mutual diffusion in liquids: Model discrimination using NMR data. Fluid Phase Equilibr. 2009, 278:27-35.
10. Hsu Y.D., Chen Y.P. A group contribution correlation of the mutual diffusion coefficients of binary liquid mixtures. Fluid Phase Equilibr. 2000, 173:1-21.
11. He C. Prediction of the concentration dependence of mutual diffusion coefficients in binary liquid mixtures. Ind. Eng. Chem. Res. 1995, 34:2148-2153.
12. Taylor R., Krishna R. Multicomponent Mass Transfer 1993, Wiley, New York NY.
13. Krishna R., van Baten J.M. The Darken relation for multicomponent diffusion in liquid mixtures of linear alkanes: An investigation using molecular dynamics (MD) simulations. Ind. Eng. Chem. Res. 2005, 44:6939-6947.
14. Krishna R., van Baten J.M. Validating the Darken relation for diffusion in fluid mixtures of varying densities by use of MD simulations. Chem. Eng. Technol. 2006, 29:761-765.
15. da Rocha S.R.P., de Oliveira J.V. An evaluation of density corrections for estimating diffusivities in liquids and liquid mixtures. Chem. Eng. Sci. 1997, 52:1097-1109.
16. Taylor R., Kooijman H.A. Composition derivatives of activity coefficient models for the estimation of termodynamic factors in diffusion. Chem. Eng. Commun. 1991, 102:87-106.
17. Wesselingh J.A., Krishna R. Elements of Mass Transfer 1990, Ellis Hoewood, Chichester.
18. Keffer D.J., Adhangale A. The composition dependence of self and transport diffusivities from molecular dynamics simulations. Chem. Eng. J. 2004, 100:51-69.
19. Keffer D.J., Edwards B.J., Adhangale P. Determination of statistically reliable transport diffusivities from molecular dynamics simulation. J. Non-Newtonian Fluid Mech. 2004, 120:41-53.
20. Leahy-Dios A., Firoozabadi A. Unified model for nonideal multicomponent molecular diffusion coefficients. AIChE J. 2007, 53:2932-2939.
21. Bosse D., Bart H. Prediction of diffusion coefficients in liquid systems. Ind. Eng. Chem. Res. 2006, 45:1822-1828.
22. Wesselingh J.A., Bollen A.M. Multicomponent diffusion from the free volume theory. Chem. Eng. Res. Des. 1997, 75:590-602.
23. Kooijman H.A., Taylor R. Estimation of diffusion coefficients in multicomponent liquid systems. Ind. Eng. Chem. Res. 1991, 30:1217-1222.
24. Rehfeldt S., Stichlmair J. Measurement and calculation of multicomponent diffusion coefficients in liquids. Fluid Phase Equilibr. 2007, 256:99-104.
25. Frenkel D., Smit B. Understanding Molecular Simulation: From Algorithms to Applications 2002, Academic Press, San Diego.
26. Allen M.P., Tildesley D.J. Computer Simulation of Liquids 1987, Oxford University Press, New York.
27. Wick C.D., Martin M.G., Siepmann J.I. Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes. J. Phys. Chem. B 2000, 104:8008-8016.
28. Dubbeldam D., Calero S., Vlugt T.J.H., Krishna R., Maesen T.L.M., Smit B. United atom force field for alkanes in nanoporous materials. J. Phys. Chem. B 2004, 108:12301-12313.
29. Dubbeldam D., Ford D.C., Ellis D.E., Snurr R.Q. A new perspective on the order-n algorithm for computing correlation functions. Mol. Simlat. 2009, 35:1084-1097.
30. Krishna R. Describing the diffusion of guest molecules in porous structures. J. Phys. Chem. C 2009, 113:19756-19781.
31. Iloukhani H., Rezaei-Sameti M., Zarei H.A. Volumetric and viscometric studies of molecular interaction of the ternary system toluene-cyclohexane-hexane at 298.15K. Thermochim. Acta 2005, 438:9-15.
32. Krishna R., van Baten J.M. Hydrogen bonding effects in adsorption of water-alcohol mixtures in zeolites and the consequences for the characteristics of the Maxwell-Stefan diffusivities. Langmuir 2010, 26:10854-10867.
33. Krishna R., van Baten J.M. Highlighting pitfalls in the Maxwell-Stefan modeling of water-alcohol mixture permeation across pervaporation membranes. J. Membr. Sci. 2010, 360:476-482.
34. Beg S.A., Tukur N.M., Al-Harbi D.K., Hamad E.Z. Saturated liquid densities of benzene, cyclohexane, and hexane from 298.15 to 473.15 K. J. Chem. Eng. Data 1993, 38:461-464.
35. Chevalier J.L.E., Petrino P.J., Gaston-Bonhomme Y.H. Viscosity and density of some aliphatic, cyclic, and aromatic hydrocarbons binary liquid mixtures. J. Chem. Eng. Data 1990, 35:206-212.
36. Joshi S.S., Aminabhavl T.M., Balundgi R.H. Densities and viscosities of binary liquid mixtures of nitrobenzene with cyclohexane and N,N-dimethylformamide. J. Chem. Eng. Data 1990, 35:185-187.
37. Asfour A.A., Siddique M.H., Vavanellos T.D. Density-composition data for eight binary systems containing toluene or ethylbenzene and CB-C,6 n-alkanes at 293.15, 298.15, 308.15, and 313.15 K. J. Chem. Eng. Data 1990, 35:192-198.
38. M. Frenkel, TRC Thermodynamic Tables, Hydrocarbons, Supplement No. 92; Thermodynamics Research Center, Texas ABM University, College Station, TX, 1986.
39. Merzliak T., Bartusseck I., Stapf S., Voda M.A., Blümich B., Pfennig A. Description of intra-diffusion in liquid mixtures. Fluid Phase Equilibr. 2006, 245:158-167.
40. Aoyagi K., Albright J.G. Tracer diffusion and viscosity study at 25° C in binary and ternary liquid systems. J. Phys. Chem. 1972, 76:2572-2677.