On the prediction of transport properties of monomethylamine, dimethylamine, dimethylether and hydrogen chloride by molecular simulation

Fluid Phase Equilibria

Volumn 316, Issue , 2012, Pages 46-54

  Guevara Carrion, G ^a   Vrabec, J ^b   Hasse, H ^a  

^a Rheinland Pfälzische Technische Universität Kaiserslautern Landau   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

Diffusion coefficient; Green Kubo; Reverse non equilibrium molecular dynamics; Shear viscosity; Thermal conductivity

Indexed keywords

DIMETHYL ETHERS; DIMETHYLAMINES; ENGINEERING TOOLS; EQUILIBRIUM MOLECULAR DYNAMICS; EXPERIMENTAL DATA; GREEN-KUBO; HYDROGEN CHLORIDE; MODELING AND SIMULATION; MOLECULAR MODELS; MOLECULAR SIMULATIONS; NONEQUILIBRIUM MOLECULAR DYNAMICS; PREDICTION OF THERMODYNAMIC PROPERTIES; SELF-DIFFUSION COEFFICIENTS; THERMODYNAMIC CONDITIONS;

CHLORINE COMPOUNDS; COMPUTER SIMULATION; DIFFUSION; DYNAMICS; FORECASTING; HYDROGEN; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULAR STRUCTURE; SHEAR VISCOSITY; THERMAL CONDUCTIVITY; THERMODYNAMIC PROPERTIES;

TRANSPORT PROPERTIES;

EID: 84856397970     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2011.12.009     Document Type: Article

References (77)

1. Frenkel D., Smit B. Understanding Molecular Simulation: From Algorithms to Applications 2002, Elsevier, San Diego. 2nd ed.
2. Guevara-Carrion G., Nieto-Draghi C., Vrabec J., Hasse H. J. Phys. Chem. B 2008, 112:16664.
3. Guevara-Carrion G., Vrabec J., Hasse H. J. Chem. Phys. 2011, 134:074508.
4. G. Guevara-Carrion, J. Vrabec, H. Hasse, Int. J. Thermophys. submitted for publication.
5. Müller-Plathe F. J. Chem. Phys. 1997, 106:6082.
6. Maxwell G.R. Synthetic Nitrogen Products. A Practical Guide to the Products and Processes 2004, Kluwer Academic Publishers, New York.
7. Bauer A.B., Patel S. J. Mol. Liq. 2008, 142:32.
8. Fleisch T.H., Basu A., Gradassi M.J., Masin J.G. Stud. Surf. Sci. Catal. 1997, 107:117.
9. Arkharov A.M., Glukhov S.D., Grekhov L.V., Zherdev A.A., Ivashchenko N.A., Kalinin D.N., Sharaburin A.V., Aleksandrov A.A. Chem. Petrol. Eng. 2003, 39:330.
10. Semelsberger T.A., Borup R.L., Greene H.L. J. Power Sources 2005, 156:497.
11. Sun M., Yu L., Sun C.-Y., Song Y.-B., Sun J. Fine Chem. 2003, 11:017.
12. R.L. Myers, The 100 Most Important Chemical Compounds: A Reference Guide, Greenwood Publishing Group, Westport, 2007.
13. Huang Y.-L., Heilig M., Hasse H., Vrabec J. AIChE J. 2010, 52:1043.
14. Rizzo R.C., Jorgensen W.L. J. Am. Chem. Soc. 1999, 121:4827.
15. Jónsdóttir S.O., Rasmussen K. New J. Chem. 2000, 24:243.
16. Boutard Y., Ungerer P., Teuler J.M., Ahunbay M.G., Sabater S.F., Pérez-Pellitero J., Mackie A.D., Bourasseau E. Fluid Phase Equilibr. 2005, 236:25.
17. Wick C.D., Stubbs J.M., Rai N., Siepmann J.I. J. Phys. Chem. B 2005, 109:18974.
18. Baskaya F.S., Gray N.H., Gerek Z.N., Elliott J.R. Fluid Phase Equilibr. 2005, 236:42.
19. Cabaleiro-Lago E.M., Ríos M.A. J. Chem. Phys. 2000, 113:9523.
20. Kosztolányi T., Bakó I., Pálinkás G. J. Chem. Phys. 2003, 118:4546.
21. Kusalik P.G., Bergman D., Laaksonen A. J. Chem. Phys 2000, 113:8036.
22. Impey R.W., Sprik M., Klein M.L. J. Am. Chem. Soc. 1984, 109:5900.
23. Feng H., Liu X., Gao W., Chen X., Wang J., Chen L., Lüdemann H.-D. Phys. Chem. Chem. Phys. 2010, 12:15007.
24. Briggs J.M., Matsui T., Jorgensen W.L. J. Comput. Chem. 1990, 11:958.
25. Jorgensen W.L., Maxwell D.S., Tirado-Rives J. J. Am. Chem. Soc. 1996, 118:11225.
26. Stubbs J.M., Potoff J.J., Siepmann J.I. J. Phys. Chem. B 2004, 108:17596.
27. Unlu O., Gray N.H., Gerek Z.N., Elliot J.R. Ind. Eng. Chem. Res. 2004, 43:1788.
28. Hermida-Ramón J.N., Ríos M.A. Chem. Phys. 2000, 262:423.
29. Lin B., Halley J.W. J. Comput. Chem. 1995, 99:16474.
30. Pollock T.R., Crozier P., Rowley R.L. Fluid Phase Equilibr. 2004, 217:89.
31. Ketko M.B.H., Potoff J.J. Mol. Simul. 2007, 33:769.
32. Powles J.G., Evans W.A.B., McGrath E., Gubbins K.E., Murad S. Mol. Phys. 1979, 38:893.
33. Murad S., Gubbins K.E., Powles J.G. Mol. Phys. 1980, 43:253.
34. McDonald I.R., O'Shea S.F., Bounds D.G., Klein M.L. J. Chem. Phys. 1980, 72:5710.
35. Klein M.L., McDonald I.R. Mol. Phys. 1981, 42:243.
36. Votava C., Ahlrichs R., Geiger A. J. Chem. Phys. 1983, 78:6841.
37. Murad S., Papaioannou A., Powles J.G. Mol. Phys. 1985, 56:431.
38. Gutwerk D., Bausenwein T., Bertagnolli H. Ber. Bunsenges. Phys. Chem. 1994, 98:920.
39. Martin C., Lomba E., Lombardo M., Lado F., Hoye J.S. J. Chem. Phys. 1994, 100:1599.
40. Yogi T. J. Phys. Soc. Jpn. 1997, 66:641.
41. Dubois V., Pasquarello A. J. Chem. Phys. 2005, 122:114512.
42. Kielpinski A.L., Mansour K., Murad S. Int. J. Thermophys. 1986, 7:421.
43. Schnabel T., Vrabec J., Hasse H. Fluid Phase Equilibr. 2008, 263:144.
44. Eckl B., Vrabec J., Hasse H. J. Phys. Chem. B 2008, 112:12710.
45. Hirschfelder J.O., Curtiss C.F., Bird R.B. Molecular Theory of Gases and Liquids 1954, John Wiley & Sons, New York.
46. Green M.S. J. Chem. Phys. 1954, 22:398.
47. Kubo R. J. Phys. Soc. Jpn. 1957, 12:570.
48. Gubbins K.E. Statistical Mechanics, vol. 1 1972, The Chemical Society Burlington House, London.
49. Hoheisel C. Phys. Rep. 1994, 245:111.
50. Bordat P., Müller-Plathe F. J. Chem. Phys. 2002, 116:3362.
51. Müller-Plathe F., Bordat P. Lect. Notes Phys. 2004, 640:310.
52. Chen L., Groß T., Lüdemann H.-D. Phys. Chem. Chem. Phys. 1999, 1:3503.
53. Isakova N.P., Oshueva L.A. Zh. Prikl. Khim. 1968, 41:2805.
54. Makhija R.C., Stairs R.A. Can. J. Chem. 1970, 48:1214.
55. Staris R.A. J. Chem. Eng. Data 1980, 25:379.
56. Rowley R.L., Wilding W.V., Oscarson J.L., Yang Y., Giles N.F. DIPPR: Data Compilation of Pure Chemical Properties, Design Institute for Physical Properties 2010, AIChE, New York.
57. Thermal Conductivity of Liquid Aliphatic Amines, Report No.: ESDU-78022, Engineering Sciences Data Unit International Ltd., London, 1978.
58. Gallant R.W. Physical Properties of Hydrocarbons 1968-1970, Gulf Publishing Co., Houston.
59. Fedosov V.A. Teplofiz. Vys. Temp. 1980, 18:1324.
60. Washburn E.W. International Critical Tables of Numerical Data, Physics, Chemistry, and Technology 1926-1933, McGraw-Hill, New York.
61. Braker W., Mossman A.L. The Matheson Unabridged Gas Data Book 1974, Matheson Gas Products, East Rutherford, NJ.
62. Heinrichschramm A., Price A., Lüdemann H.-D. Z. Naturforsch. A 1995, 50:145.
63. Huber M.L., Laesecke A., Perkins R.A. Ind. Eng. Chem. Res. 2003, 42:3163.
64. O'Reilly D.E. J. Chem. Phys. 1968, 49:5416.
65. Krynicki K., Changdar S.N., Powles J.G. Mol. Phys. 1980, 39:773.
66. Steele B.D., McIntosh D., Archibald E.H. Philos. Trans. R. Soc. Lond. A 1906, 205:99.
67. Krynicki K., Hennel J.W. Acta Phys. Pol. 1963, 24:269.
68. J. D'Ans, J. Bartels, P. ten Bruggencate, A. Eucken, G. Joos, W.A. Roth (Eds.), Landolt-Börnstein: Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik, 5. Teil, Bandteil a: Transportphänomene I, Springer Verlag, Berlin, 1969.
69. Yaws C.L. Physical Properties 1977, McGraw-Hill, New York.
70. Müller-Plathe F. Comput. Phys. Commun. 1993, 78:77.
71. Jamieson D.T., Irving J.B., Tudhope J.S. Liquid Thermal Conductivity a Data Survey to 1973 1975, Her Majesty's Stationery Office, Edinburgh.
72. Kang J.W., Yoo K.-P., Kim H.Y., Lee H., Yang D.R., Lee C.S. Int. J. Thermophys. 2001, 22:487.
73. Deublein S., Eckl B., Stoll J., Lishchuk S.V., Guevara-Carrion G., Glass C.W., Merker T., Bernreuther M., Vrabec J., Hasse H. Comput. Phys. Commun. 2011, 10.1016/j.cpc.2011.04.026.
74. Lustig R. Mol. Phys. 1988, 65:175.
75. Schoen M., Hoheisel C. Mol. Phys. 1984, 52:33.
76. Allen M.P., Tidesley D.J. Computer Simulation of Liquids 1987, Clarendon, Oxford. 2nd ed.
77. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., Di Nola A., Haak J.R. J. Chem. Phys. 1984, 81:3684.