Comparison of two modeling approaches for describing intra-diffusion in liquid Lennard-Jones mixtures containing a self-associating component

Fluid Phase Equilibria

Volumn 245, Issue 2, 2006, Pages 140-148

  Babic, Danijel ^a   Pfennig, Andreas ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Associating liquid; Homogeneous liquid mixture; Intra diffusion; Lennard Jones mixture; Molecular dynamics

Indexed keywords

COMPUTER SIMULATION; MATHEMATICAL MODELS; MIXTURES; MOLECULAR DYNAMICS; PHASE EQUILIBRIA;

ASSOCIATING LIQUIDS; HOMOGENEOUS LIQUID MIXTURE; INTRA-DIFFUSION; LENNARD-JONES MIXTURE;

DIFFUSION IN LIQUIDS;

COMPUTER SIMULATION; DIFFUSION IN LIQUIDS; MATHEMATICAL MODELS; MIXTURES; MOLECULAR DYNAMICS; PHASE EQUILIBRIA;

EID: 33747004676     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2006.05.002     Document Type: Article

References (22)

1. Tyrrell H.J.V., and Harris K.R. Diffusion in Liquids: A Theoretical And Experimental Study, Diffusion in Liquids (1984), Butterworths, London
2. Heyes D.M. The Liquid State: Applications of Molecular Simulations (1998), Wiley, New York
3. Liu H., Silva C.M., and Macedo E.A. Chem. Eng. Sci. 53 (1998) 2403-2422
4. Silva C.M., Liu H., and Macedo E.A. Chem. Eng. Sci. 53 (1998) 2423-2429
5. Zhu Yu., Lu X., Zhou J., Whang Y., and Shi J. Fluid Phase Equilib. 194-197 (2002) 1141-1159
6. Dariva C., Coelho L.A.F., and Oliveira J.V. Fluid Phase Equilib. 158-160 (1999) 1045-1054
7. Jacussi G., and Me Donald I.R. Physika A 80 (1975) 607-625
8. Enninghorst A., Waune F.D., and Zeidler M.D. Mol. Phys. 88 (1996) 437-452
9. Jacob A.C., and Zeidler M.D. Phys. Chem. Chem. Phys. 5 (2003) 538-542
10. Kerl K., and Willeke M. Mol. Phys. 96 (1999) 1169-1183
11. Kerl K., and Willeke M. Mol. Phys. 97 (1999) 1255-1262
12. Tong Q.-Y., Gao G.-H., Han M.-H., and Yu Y.-X. Int. J. Thermophys. 23 3 (2002) 635-647
13. Yu Y.-X., and Gao G.-H. Fluid Phase Equilib. 179 (2001) 165-179
14. Merzliak T., and Pfennig A. Mol. Simul. 30 7 (2004) 459-468
15. Smith W. CCP5 Program Library (1982), SERC Daresbury Laboratory, Warrington
16. Ehlker G.H., and Pfennig A. Fluid Phase Equilib. 203 (2002) 53-69
17. Egner K., Gaube J., and Pfennig A. Fluid Phase Equilib. 158-160 (1999) 381-389
18. Freudenslund A., Jones R.L., and Prausnitz J.M. AIChE J. 21 (1975) 1086-1099
19. Diakonov S.G., Kazanzev S.A., Manevich G.Sh., and Razinov A.I. Vesti Akad. Navuk BSSR, Ser. Fiz. Energ. Navuk 1 (1989) 58-63
20. F. Radon, Project thesis (Lehrstuhl fur Prozesstechnik), RWTH Aachen, 2002.
21. Asprey S.P., Macchietto S., and Pantelides C.C.S. Proc. of ADCHEM'2000, vol. II (2000) 869-874
22. Garbow B.S., Hillstrom K.E., and More J.J. LMDIF, MINPACK (1980), Argonne National Laboratory