Analysis of Henry's constant for carbon dioxide in water via Monte Carlo simulation

Fluid Phase Equilibria

Volumn 228-229, Issue , 2005, Pages 345-356

  Lísal, Martin ^a,b   Smith, William R ^c   Aim, Karel ^b  

^a INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^b J E PURKINJE UNIVERSITY   (Czech Republic)

^c UNIVERSITY OF ONTARIO INSTITUTE OF TECHNOLOGY   (Canada)

Author keywords

Henry's constant; Monte Carlo simulations; Widom test particle insertion

Indexed keywords

CAVITATION; COMPUTER SIMULATION; FREE ENERGY; MATHEMATICAL MODELS; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; SOLVENTS; WATER;

FREE-ENERGY PERTURBATION METHODS; HENRY'S CONSTANT; INTERMOLECULAR POTENTIAL MODELS; MONTE CARLO SIMULATIONS;

CARBON DIOXIDE;

MONTE CARLO SIMULATION;

EID: 17544374271     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2005.03.005     Document Type: Conference Paper

References (46)

1. A.Z. Panagiotopoulos J. Phys.: Condens. Matter 12 2000 R25 R52
2. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Clarendon Press Oxford
3. J.G. Harris, and K.H. Yung J. Phys. Chem. 99 1995 12021 12024
4. T. Kristóf, and J. Liszi J. Phys. Chem. B 101 1997 5480 5483
5. G.C. Boulougouris, I.G. Economou, and D.N. Theodorou J. Phys. Chem. B 102 1998 1029 1035
6. J.R. Errington, and A.Z. Panagiotopoulos J. Phys. Chem. B 102 1998 7470 7475
7. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 102 1998 2569 2577; M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 103 1999 4508 4517; B. Chen, and J.I. Siepmann J. Phys. Chem. B 103 1999 5370 5379; C.D. Wick, M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 104 2000 8008 8016; B. Chen, J.J. Potoff, and J.I. Siepmann J. Phys. Chem. B 105 2001 3093 3104
8. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 102 1998 2569 2577; M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 103 1999 4508 4517; B. Chen, and J.I. Siepmann J. Phys. Chem. B 103 1999 5370 5379; C.D. Wick, M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 104 2000 8008 8016; B. Chen, J.J. Potoff, and J.I. Siepmann J. Phys. Chem. B 105 2001 3093 3104
9. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 102 1998 2569 2577; M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 103 1999 4508 4517; B. Chen, and J.I. Siepmann J. Phys. Chem. B 103 1999 5370 5379; C.D. Wick, M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 104 2000 8008 8016; B. Chen, J.J. Potoff, and J.I. Siepmann J. Phys. Chem. B 105 2001 3093 3104
10. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 102 1998 2569 2577; M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 103 1999 4508 4517; B. Chen, and J.I. Siepmann J. Phys. Chem. B 103 1999 5370 5379; C.D. Wick, M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 104 2000 8008 8016; B. Chen, J.J. Potoff, and J.I. Siepmann J. Phys. Chem. B 105 2001 3093 3104
11. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 102 1998 2569 2577; M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 103 1999 4508 4517; B. Chen, and J.I. Siepmann J. Phys. Chem. B 103 1999 5370 5379; C.D. Wick, M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 104 2000 8008 8016; B. Chen, J.J. Potoff, and J.I. Siepmann J. Phys. Chem. B 105 2001 3093 3104
12. P. Ungerer, C. Beauvais, J. Delhommelle, A. Boutin, B. Rousseau, and A.H. Fuchs J. Chem. Phys. 112 2000 5499 5510; E. Bourasseau, A. Boutin, and P. Ungerer J. Phys. Chem. B 106 2002 5483 5491; E. Bourasseau, M. Haboudou, A. Boutin, A.H. Fuchs, and P. Ungerer J. Chem. Phys. 118 2003 3020 3034
13. P. Ungerer, C. Beauvais, J. Delhommelle, A. Boutin, B. Rousseau, and A.H. Fuchs J. Chem. Phys. 112 2000 5499 5510; E. Bourasseau, A. Boutin, and P. Ungerer J. Phys. Chem. B 106 2002 5483 5491; E. Bourasseau, M. Haboudou, A. Boutin, A.H. Fuchs, and P. Ungerer J. Chem. Phys. 118 2003 3020 3034
14. P. Ungerer, C. Beauvais, J. Delhommelle, A. Boutin, B. Rousseau, and A.H. Fuchs J. Chem. Phys. 112 2000 5499 5510; E. Bourasseau, A. Boutin, and P. Ungerer J. Phys. Chem. B 106 2002 5483 5491; E. Bourasseau, M. Haboudou, A. Boutin, A.H. Fuchs, and P. Ungerer J. Chem. Phys. 118 2003 3020 3034
15. J. Delhommelle, A. Boutin, and A.H. Fuchs Mol. Simulat. 22 1999 351 368; M. Lísal, W.R. Smith, and I. Nezbeda J. Phys. Chem. B 103 1999 10496 10505
16. J. Delhommelle, A. Boutin, and A.H. Fuchs Mol. Simulat. 22 1999 351 368; M. Lísal, W.R. Smith, and I. Nezbeda J. Phys. Chem. B 103 1999 10496 10505
17. M. Lísal, W.R. Smith, and I. Nezbeda Fluid Phase Equilib. 181 2001 127 146
18. D. Frenkel, and B. Smit Understanding Molecular Simulation: From Algorithms to Applications 2002 Academic Press London
19. J.R. Errington, and A.Z. Panagiotopoulos J. Chem. Phys. 111 1999 9731 9738
20. J.R. Errington, G.C. Boulougouris, I.G. Economou, A.Z. Panagiotopoulos, and D.N. Theodorou J. Phys. Chem. B 102 1998 8865 8873
21. G.C. Boulougouris, J.R. Errington, I.G. Economou, A.Z. Panagiotopoulos, and D.N. Theodorou J. Phys. Chem. B 104 2000 4958 4963
22. J.T. Slusher J. Phys. Chem. B 103 1999 6075 6079
23. A.P. Lyubartsev, S.P. Jacobsson, G. Sundholm, and A.A. Laaksonen J. Phys. Chem. B 105 2001 7775 7782
24. A.A. Khare, and G.C. Rutledge J. Phys. Chem. B 104 2000 3639 3644
25. J.J. Potoff, J.R. Errington, and A.Z. Panagiotopoulos Mol. Phys. 97 1999 1073 1083
26. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, and J. Hermans Interaction models for water in relation to protein hydration B. Pullmann Intermolecular Forces 1981 Reidel Dordrecht, The Netherlands 331
27. H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma J. Phys. Chem. 91 1987 6269 6271
28. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein J. Chem. Phys. 79 1983 926 935
29. M.W. Mahoney, and W.L. Jorgensen J. Chem. Phys. 112 2000 8910 8922
30. J. Vorholz, V.I. Harismiadis, B. Rumpf, A.Z. Panagiotopoulos, and G. Maurer Fluid Phase Equilib. 170 2000 203 234
31. M. Lísal, J. Kolafa, and I. Nezbeda J. Chem. Phys. 117 2002 8892 8897
32. B. Widom J. Chem. Phys. 39 1963 2802 2812
33. N. Lu, and D.A. Kofke J. Chem. Phys. 111 1999 4414 4423; N. Lu, J.K. Singh, and D.A. Kofke J. Chem. Phys. 118 2003 2977 2984
34. N. Lu, and D.A. Kofke J. Chem. Phys. 111 1999 4414 4423; N. Lu, J.K. Singh, and D.A. Kofke J. Chem. Phys. 118 2003 2977 2984
35. J.M. Smith, H.C. Van Ness, and M.M. Abbott Introduction to Chemical Engineering Thermodynamics 2001 McGraw-Hill New York
36. S.I. Sandler Chemical and Engineering Thermodynamics 1999 John Wiley New York
37. G.C. Boulougouris, E.C. Voutsas, I.G. Economou, D.N. Theodorou, and D.P. Tassios J. Phys. Chem. B 105 2001 7792 7798
38. B. Guillot J. Mol. Liquids 101 2002 219 260
39. P. Jedlovszky, and G. Pálinkás Mol. Phys. 84 1995 217 233
40. D.R. Lide CRC Handbook of Chemistry and Physics 1999 CRC Press Boca Raton
41. I. Nezbeda, and J. Kolafa Mol. Simulat. 14 1995 153 161
42. Y. Aoyama, J. Nakano, RS/6000 SP: Practical MPI Programming, IBM Corp., 1999.
43. Shared Hierarchical Academic Research Computer Network, a collaborative high-performance computing network funded by the Canada Foundation for Innovation, Ontario Innovation Trust, and the Ontario Research and Development Challenge Fund; http://www.sharcnet.ca.
44. R.J. Radmer, and P.A. Kollman J. Comput. Chem. 18 1997 902 919
45. A. Dhima, J.-C. de Hemptinne, and J. Jose Ind. Eng. Chem. Res. 38 1999 3144 3161
46. NIST Webbook (http://webbook.nist.gov/chemistry/fluid).