Molecular simulation of the solubility and diffusion of carbon dioxide and hydrogen sulfide in polyethylene melts

Fluid Phase Equilibria

Volumn 261, Issue 1-2, 2007, Pages 168-175

  Faure, François ^a,b   Rousseau, Bernard ^a   Lachet, Véronique ^b   Ungerer, Philippe ^b  

^a UNIVERSITÉ PARIS SUD   (France)

^b IFP ENERGIES NOUVELLES   (France)

Author keywords

Diffusion; Gas; Henry constant; Molecular dynamics; Monte Carlo; Osmotic ensemble; Polymer; Solubility

Indexed keywords

COMPUTER SIMULATION; DIFFUSION; HYDROGEN; HYDROGEN SULFIDE; MOLECULAR DYNAMICS; PRESSURE EFFECTS; SOLUBILITY;

HENRY CONSTANT; OSMOTIC ENSEMBLE; PENETRANT WEIGHT FRACTION; POLYETHYLENE MELTS;

CARBON DIOXIDE;

CARBON DIOXIDE; COMPUTER SIMULATION; DIFFUSION; HYDROGEN; HYDROGEN SULFIDE; MOLECULAR DYNAMICS; PRESSURE EFFECTS; SOLUBILITY;

EID: 35348918718     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2007.07.032     Document Type: Article

References (39)

1. Panagiotopoulos A. Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble. Mol. Phys. 61 (1987) 813-826
2. Escobedo F. Novel pseudoensembles for simulation of multicomponent phase equilibria. J. Chem. Phys. 108 21 (1998) 8761-8772
3. Banaszak B., Faller R., and de Pablo J. Simulation of the effects of chain architecture on the sorption of ethylene in polyethylene. J. Chem. Phys. 120 23 (2004) 11304-11315
4. Spyriouni T., Economou I., and Theodorou D. Phase equilibria of mixtures containing chain molecules predicted through a novel simulation scheme. Phys. Rev. Lett. 80 20 (1998) 4466-4469
5. Dodd L., Boone T., and Theodorou D. A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses. Mol. Phys. 78 4 (1993) 961-996
6. Mavrantzas V., Boone T., Zervopoulou E., and Theodorou D. End-bridging Monte Carlo: a fast algorithm for atomistic simulation of condensed phases of long polymer chains. Macromolecules 32 (1999) 5072-5096
7. Karayiannis N., Giannousaki A., Mavrantzas V., and Theodorou D. Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm. J. Chem. Phys. 117 11 (2002) 5465-5479
8. Karayiannis N., Mavrantzas V., and Theodorou D. A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture. Phys. Rev. Lett. 88 10 (2002) 105503-1-105503-4
9. Theodorou D. Understanding and predicting structure-property relations in polymeric materials through molecular simulations. Mol. Phys. 102 2 (2004) 147-166
10. Boyd R. An off-lattice constant-pressure simulation of polymethylene. Macromolecules 22 5 (1989) 2477-2481
11. de Pablo J., Laso M., and Suter U. Simulation of polyethylene above and below the melting point. J. Chem. Phys. 96 (1992) 2395-2403
12. Müller-Plathe F. Calculation of the free energy for gas absorption in amorphous polypropylene. Macromolecules 24 (1991) 6475-6479
13. Ungerer P., Tavitian B., and Boutin A. Application of Molecular Simulation in Oil and Gas Technology-Monte Carlo Methods (2005), Editions Technip, Paris
14. Martyna G.J., Tuckerman M.E., Tobias D.J., and Klein M.L. Explicit reversible integrators for extended systems dynamics. Mol. Phys. 87 5 (1996) 1117-1157
15. Andersen H.C. Rattle: A "velocity" version of the shake algorithm for molecular dynamics calculations. J. Comp. Phys. 52 (1983) 24-34
16. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1989), Oxford Science publications
17. Ungerer P., Beauvais C., Delhommelle J., Boutin A., Rousseau B., and Fuchs A. Optimization of the anisotropic united atoms intramolecular potential for n-alkanes. J. Chem. Phys. 112 (2000) 5499-5510
18. Kristof T., and Liszi J. Effective intermolecular potential for fluid hydrogen sulfide. J. Phys. Chem. B 101 (1997) 5480-5483
19. Harris J., and Yung K.H. Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model. J. Phys. Chem. 99 (1995) 12021-12024
20. Kong C. Combining rules for intermolecular potential parameters. II: Rules for the Lennard-Jones (12-6) potential and the Morse potential. J. Chem. Phys. 59 (1973) 2464-2467
21. Toxvaerd S. Equation of state of alkanes II. J. Chem. Phys. 107 (1997) 5197-5204
22. 44) at pressures to 9.6 MPa and temperatures from 323 to 423 K. J. Chem. Eng. Data 30 1 (1985) 53-56
23. Sato Y., Fujiwara K., Takikawa T., Sumarno S., Takishima H., and Masuoka. Solubilities and diffusion coefficients of carbon dioxide and nitrogen in polypropylene, high-density polyethylene and polystyrene under high pressures and temperatures. Fluid Phase Equilib. 162 (1999) 261-276
24. Chaudhary B., and Johns A. Solubilities of nitrogen, isobutane and carbon dioxide in polyethylene. J. Cell. Plastics 34 (1998) 312-328
25. Zoller P. The pressure-volume-temperature properties of three well-characterized low-density polyethylenes. J. Appl. Polym. Sci. 23 (1979) 1051-1056
26. Dee G.T., Ougizawa T., and Walsh D.J. The pressure-volume-temperature properties of polyethylene, poly(dimethylsiloxane), poly(ethylene gycol) and poly(propylene glycol) as a function of molecular weight. Polymer 33 16 (1979) 3462-3469
27. Fetters L.J., Lohse D.J., Richter D., Witten T.A., and Zirkel A. Connection between polymer molecular weight, density, chain dimensions, and melt viscoelastic properties. Macromolecules 27 17 (1994) 4639-4647
28. Laugier S., and Richon D. Vapor-liquid equilibria for hydrogen sulfide + hexane, + cyclohexane, + benzene, + pentadecane, and (hexane + pentadecane). J. Chem. Eng. Data 40 (1995) 153-159
29. Breman B., Beenackers A., Rietjens E., and Stege R. Gas-Liquid solubilities of carbon monoxide, carbon dioxide, hydrogen, water, 1-alcohols and n-paraffins in hexadecane, octacosane, 1-hexadecanol, phenanthrene, and tetraethylene glycol at pressures up to 5.5 MPa and temperatures from 293 K to 553 K. J. Chem. Eng. Data 39 4 (1994) 647-666
30. Ungerer P., Lachet V., and Tavitian B. Application of molecular simulation in oil and gas production and processing. Oil & Gas Science and Technology 61 3 (2006) 387-403
31. Takeuchi H., and Okazaki K. Molecular dynamics simulation of diffusion of simple gas molecules in a short chain polymer. J. Chem. Phys. 92 9 (1990) 5643-5652
32. Müller-Plathe F. Diffusion of penetrants in amorphous polymers: a molecular dynamics study. J. Chem. Phys. 94 4 (1991) 3192-3199
33. Müller-Plathe F. Molecular dynamics simulation of gas transport in amorphous polypropylene. J. Chem. Phys. 96 4 (1992) 3200-3205
34. Pant P.V.K., and Boyd R.H. Molecular dynamics simulation of diffusion of small penetrants in polymers. Macromolecules 26 4 (1993) 679-686
35. Gee R.H., and Boyd R.H. Small penetrant diffusion in polybutadiene: A molecular dynamics simulation study. Polymer 36 7 (1995) 1435-1440
36. Meunier M. Diffusion coefficients of small gas molecules in amorphous cis-1,4-polybutadiene estimated by molecular dynamics simulations. J. Chem. Phys. 123 (2005) 134906-134907
37. Han J., and Boyd R.H. Small-molecule penetrant diffusion in hydrocarbon polymers as studied by molecular dynamics simulation. Macromolecules 27 19 (1994) 5365-5370
38. Stern S.A., Krishnakumar B., and Nadakatti S.M. Permeability of polymers to gases and vapors. In: Mark J.E. (Ed). Physical Properties of Polymers Handbook (1996), AIP, Woodbury NY (Chapter 50)
39. Pant P.V.K., and Boyd R.H. Simulation of diffusion of small-molecule penetrants in polymers. Macromolecules 25 1 (1992) 494-495