Coarse grained force field for the molecular simulation of natural gases and condensates

Fluid Phase Equilibria

Volumn 406, Issue , 2015, Pages 91-100

  Herdes, Carmelo ^a   Totton, Tim S ^b   Müller, Erich A ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b BP EXPLORATION   (United Kingdom)

Author keywords

Bubble point; Equation of state; Molecular dynamics; Phase equilibria; SAFT

Indexed keywords

BINARY MIXTURES; DEGREES OF FREEDOM (MECHANICS); EQUATIONS OF STATE; MIXTURES; MOLECULAR DYNAMICS; THERMODYNAMIC PROPERTIES;

BUBBLE POINTS; COARSE-GRAINED FORCE FIELDS; EQUATION OF STATE; INTERMOLECULAR POTENTIALS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATIONS; SAFT; STATISTICAL ASSOCIATING FLUID THEORY;

PHASE EQUILIBRIA;

EID: 84939639730     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2015.07.014     Document Type: Article

References (96)

1. Speight J.G. The Chemistry and Technology of Petroleum 2014, CRC Press, Taylor & Francis Group, Boca Raton, FL. fifth ed.
2. Cottermann R.L., Bender R., Prausnitz J.M. Ind. Eng. Chem. Process Des. Dev. 1985, 24:194-201.
3. Pedersen K.S., Christensen P.L. Phase Behavior of Petroleum Reservoir Fluids 2015, 406 pages, ISBN-13: 978-1439852231, sRs Prye{cyrillic}ss, Taylor & Francis Group, Boca Raton, Fl. 2nd ed.
4. Briesen H., Marquardt W. AIChE J. 2004, 50:633-645.
5. Reiter A.M., Wallek T., Mair-Zelenka P., Siebenhofer M., Reinberger P. Energy Fuels 2014, 28:5565-5571.
6. McFarlane R.A., Gray M.R., Shaw J.M. Fluid Phase Equilib. 2010, 293:87-100.
7. Hukkerikara A.S., Sarupb B., Katec A.T., Abildskova J., Sina G., Gani R. Fluid Phase Equilib. 2012, 321:25-43.
8. Kontogeorgis G.M., Folas G.K. Thermodynamic Models for Industrial Applications 2010, J. Wiley & Sons, Chichester, UK.
9. Firoozabadi A. Thermodynamics of Hydrocarbon Reservoirs 1998, Mc. Graw-Hill, New York, NY, USA.
10. Maginn E.J. AIChE J. 2009, 55:1304-1310.
11. Maginn E., Elliott J.R. Ind. Eng. Chem. Res. 2010, 49:3059-3078.
12. Palmer J.C., Debenedetti P.G. AIChE J. 2014, 61:370-383.
13. Various Computing power revolution and new algorithms: GP-GPUs, clouds and more: general discussion. Faraday Discuss. 2014, 169:379-401.
14. Kadau K., Germann T.C., Lomdahl P.S. Int. J. Mod. Phys. C 2006, 17:1755-1761.
15. Eckhardt W., Heinecke A., Bader R., Brehm M., Hammer N., et al. 591 TFLOPS Multi-trillion Particles Simulation on SuperMUC. ISC 2013 2013, 1-12. LNCS 7905, Leipzig, Germany, 2013. J.M. Kunkel, T. Ludwig, H.W. Meuer (Eds.).
16. Diemand J., Angélil R., Tanaka K.K., Tanaka H. J. Chem. Phys. 2013, 139:074309.
17. Reiter A.M., Wallek T., Mair-Zelenka P. Energy Fuels 2014, 28:5565-5571.
18. Lagache M., Ungerer P., Boutin A. Fluid Phase Equilib. 2004, 220(2):211-223.
19. Ungerer P., Tavitian B., Boutin A. Applications of Molecular Simulation in the Oil and Gas Industry 2005, EDITIONS TECHNIP, Paris, France.
20. Maldonado E., Roth M.W., Gray P.A. ACS Appl. Mater. Interfaces 2009, 1:1211-1217.
21. Kunieda M., Nakaoka K., Liang Y., Miranda C.R., Ueda A., Takahashi S., et al. J. Am. Chem. Soc. 2010, 132:18281-18286.
22. de Lara L.S., Michelon M.F., Miranda C.R. J. Phys. Chem. B 2012, 116:14667-14676.
23. Makrodimitri Z.A., Unruh D.J.M., Economou I.G. Phys. Chem. Chem. Phys. 2012, 14:4133-4141.
24. Li D.D., Greenfield M.L. Fuel 2014, 115:347-356.
25. Hansen J.S., Lemarchand C.A., Nielsen E., Dyre J.C., Schrøder T.J. Chem. Phys. 2013, 138:094508.
26. Zhang L., Greenfield M.L. Energy Fuels 2007, 21:1712-1716.
27. Sedghi M., Goual L., Welch W., Kubelka J. J. Phys. Chem. B 2013, 117(18):5765-5776.
28. Headen T.F., Boek E.S., Skipper N.T. Energy Fuels 2009, 23(3):1220-1229.
29. Boek E.S., Yakovlev D.S., Headen T.F. Energy Fuels 2009, 23:1209-1219.
30. Ungerer P., Rigby D., Leblanc B., Yiannourakou M. Mol. Simul. 2014, 40:115-122.
31. Yi P., Rutledge G.C. J. Chem. Phys. 2011, 135:024903.
32. Esselink K., Hilbers P.A.J., van Beest B.W.H. J. Chem. Phys. 1994, 101:9033.
33. Takeuchi H. J. Chem. Phys. 1998, 109:5614.
34. Fujiwara S., Sato T. Phys. Rev. Lett. 1998, 80:991.
35. Jang Y.H., Blanco M., Creek J., Tang Y., Goddard W.A.I. J. Phys. Chem. B 2007, 111:13173-13179.
36. Duffy D.M., Rodger P.M. Phys. Chem. Chem. Phys. 2002, 4:328-334.
37. Moore G.E. Cramming More Components onto Integrated Circuits. Electronics 1965, 114-117.
38. Ingólfsson H.I., Lopez C.A., Uusitalo J.J., Jongde D.H., Gopal S.M., Periole X., Marrink S.J. WIREs Comput. Mol. Sci. 2013, 4:225-248.
39. Noid W.G. J. Chem. Phys. 2013, 139:090901.
40. Brini E., Algaer E.A., Ganguly P., Li C., Rodríguez-Ropero F., van der Vegt N.F.A. Soft Matter 2013, 9:2108.
41. Alvarez F., Flores E.A., Castro L.V., Hernández J.G., Lopez A., Vázquez F. Energy Fuels 2011, 25:562-567.
42. Zhang S.-F., Sun L.L., Xu J.-B., Wu H., Wen H. Energy Fuels 2010, 24:4312-4326.
43. Wang S., Xu J., Wen H. Comput. Phys. Commun. 2014, 185:3069-3078.
44. Ruiz-Morales Y., Mullins O.C. Energy Fuels 2015, 29:1597-1609.
45. Vishnyakov A., Lee M.-T., Neimark A.V. J. Phys. Chem. Lett. 2013, 4:797-802.
46. Cuadros F., Cachadina I., Ahumada W. Mol. Eng. 1996, 6:319-325.
47. Müller E., Gubbins K. Ind. Eng. Chem. Res. 1995, 34:3662-3674.
48. Vrabec J., Huang Y-L., Hasse H. Fluid Phase Equilib. 2009, 279:120-135.
49. Müller E.A., Jackson G. Annu. Rev. Chem. Biomol. Eng. 2014, 5:405-427.
50. Müller E.A., Gubbins K.E. Ind. Eng. Chem. Res. 2001, 40:2193-2211.
51. Economou I.G. Ind. Eng. Chem. Res 2002, 41:953-962.
52. Tan S.P., Adidharma H., Radosz M. Ind. Eng. Chem. Res. 2008, 47:8063-8082.
53. McCabe C., Galindo A. SAFT associating fluids and fluid mixtures. Applied Thermodynamics of Fluids 2010, Royal Society of Chemistry, London, (Chapter 8). A. Goodwin, J.V. Sengers, C.J. Peters (Eds.).
54. Lafitte T., Apostolakou A., Avendaño C., Galindo A., Adjiman C.S., Müller E.A., Jackson G.J. Chem. Phys. 2013, 139:154504.
55. Papaioannou V., Lafitte T., Avendaño C., Adjiman C.S., Jackson G., Müller E.A., Galindo A.J. Chem. Phys. 2014, 140:054107.
56. Mie G. Annu. Phys. 1903, 316:657.
57. Ramrattan N., Avendaño C., Müller E.A., Galindo A. Mol. Phys. 2015, 113:932-947.
58. 〈http://www.psenterprise.com/gsaft.html〉 (accessed 10.12.14).
59. Mejía A., Herdes C., Müller E.A. Ind. Eng. Chem. Res. 2014, 53:4131-4141.
60. Gordon P.A. J. Chem. Phys. 2006, 125:014504.
61. Ramrattan N. Simulation and Theoretical Perspectives of the Phase Behaviour of Solids, Liquids and Gases using the Mie Family of Intermolecular Potentials 2013, Imperial College, London, (PhD. Thesis).
62. Haynes W.M. CRC Handbook of Chemistry and Physics 2014, CRC Press, Boca Raton, Florida, ISBN 9781482208672. 95th ed.
63. Lemmon E.W., McLinden M.O., Friend D.G. Thermophysical properties of fluid systems. NIST Chemistry WebBook, NIST Standard Reference Database Number 69 2015, National Institute of Standards and Technology, Gaithersburg, MD 20899, 〈http://webbook.nist.gov〉 (retrieved March 17, 2015). P.J. Linstrom, W.G. Mallard (Eds.).
64. Lafitte T., Avendaño C., Papaioannou V., Galindo A., Adjiman C.S., Jackson G., Müller E.A. Mol. Phys. 2012, 110:1189-1203.
65. Müller E., Gubbins K. Mol. Phys. 1993, 80:957-976.
66. Rahman S., Lobanova O., Correia-Braga C., Raptis V., Müller, Galindo A., Jackson G. J. Phys. Chem. B 2015, (submitted).
67. Avendaño C., Lafitte T., Galindo A., Adjiman C.S., Jackson G., Müller E.A. J. Phys. Chem. B 2011, 115:11154-11169.
68. Lobanova O., Avendaño C., Lafitte T., Müller E.A., Jackson G. Mol. Phys. 2015, 113:1228-1249.
69. Hess B., Kutzner C., van der Spoel D., Lindahl E. J. Chem. Theor. Comput. 2008, 4:435-447.
70. Humphrey W., Dalke A., Schulten K. J. Mol. Graphics 1996, 14:33-38.
71. Martínez-Veracoechea F., Müller E.A. Mol. Simul. 2005, 31:33-43.
72. Bett K.E., Juren B., Reynolds R.G. Physical properties of liquids and gases for plant and process design: proceedings of a symposium held at the National Engineering Laboratory, East Kilbride, Glasgow, in collaboration with the Scottish Branch of the Institution of Chemical Engineers, 20th and 21st March, 1968 1970, A53-A76. H.M. Stationary Office.
73. Sampayo J., Blas F., de Miguel E., A.Müller E., Jackson G. J. Chem. Eng. Data 2010, 56:244.
74. Amin R., Smith T.N. Fluid Phase Equilib. 1998, 142:231-241.
75. Yarborough L. J. Chem. Eng. Data 1972, 17:129-133.
76. Danesh A. PVT and Phase Behaviour of Petroleum Reservoir Fluids 1998, Elsevier, Amsterdam.
77. Ahmed T. Equations of State and PVT Analysis 2007, Gulf Publishing Company, Houston, TX.
78. Dandekar A.Y. Petroleum Reservoir Rock and Fluid Properties 2013, CRC Press, Taylor & Francis Group, Boca Raton, FL. second ed.
79. Dohrn R., Fonseca J.M.S., Peper S. Annu. Rev. Chem. Biomol. Eng. 2012, 3:343-367.
80. Walas S.M. Phase Equilibria in Chemical Engineering 1985, Butterworth-Heinemann, Boston, MA.
81. De Hemptinne J.C., Ledanois J.M., Mougin P., Barreau A. Select Thermodynamic Models for Process Simulation 2012, Editions Technip, Paris.
82. Gmehling J., Kolbe B., Kleiber M., Rarey J. Chemical Thermodynamics for Process Simulation 2012, Wiley-VCH, Weinheim.
83. Ungerer P., Boutin A., Fuchs A.H. Mol. Phys. 2001, 99:1423-1434.
84. Escobedo F.A. J. Chem. Phys. 1999, 110:11999.
85. Peng D.-Y., Robinson D.B. The characterization of the heptanes and heavier fractions for the GPA Peng-Robinson programs. GPA Research Report RR-28 1978, Gas Processors Association, Tulsa, OK, USA.
86. Peneloux A., Rauzy E., Fréze R. Fluid Phase Equilib. 1982, 8:7-23.
87. Kunz O., Wagner W. J. Chem. Eng. Data 2012, 57:3032-3091.
88. Herdes C., Forte E., Jackson G., Müller E.A. Adsorpt. Sci. Technol. 2015, 33.
89. Müller E.A., Mejía A. J. Phys. Chem. Lett. 2014, 5:1267-1271.
90. Aguilera-Mercado B., Herdes C., Murgich J., Müller E.A. Energy Fuels 2006, 20:327-338.
91. Ortega-Rodríguez A., Cruz S.A., Gil-Villegas A., Guevara-Rodríguez F., Lira-Galeana C. Energy Fuels 2003, 17:1100-1108.
92. Abe S., Beck C., Cohen E.G.D. Phys. Rev. E: Stat. Nonlinear Soft Matter Phys. 2007, 76:031102.
93. Papaioannou V., Lafitte T., Avendaño C., Adjiman C.S., Jackson G., Müller E.A., Galindo J. Chem. Phys. 2014, 140:054107.
94. Herdes C., Santiso E.E., James C., Eastoe J., Müller E.A. J. Colloid Interface Sci. 2015, 445:16-23.
95. Theodorakis P.E., Müller E.A., Craster R.V., Matar O.K. Langmuir 2015, 31:2304-2309.
96. Jover J.F., Müller E.A., Haslam A.J., Galindo A., Jackson G., Toulhoat H., Nieto-Draghi C. Energy Fuels 2015, 29:556-566.