Molecular dynamics simulations to compute diffusion coefficients of gases into polydimethylsiloxane and poly{(1,5-naphthalene)-co- [1,4-durene-2,2′-bis(3,4-dicarboxyl phenyl)hexafluoropropane diimide]}

Polymer International

Volumn 56, Issue 7, 2007, Pages 928-934

  Jawalkar, Sheetal S ^a   Aminabhavi, Tejraj M ^a  

^a KARNATAK UNIVERSITY   (India)

Author keywords

6FDA 1,5 NDA; Diffusion; Molecular dynamics simulations; Polysiloxane; Silicone

Indexed keywords

DIFFUSION IN GASES; MOLECULAR INTERACTIONS; MORPHOLOGY; NAPHTHALENE; POLYDIMETHYLSILOXANE; SILICONES; SOLUBILITY;

COHESIVE ENERGY DENSITY; MOLECULAR DYNAMICS SIMULATIONS; RADIAL DISTRIBUTION FUNCTION;

MOLECULAR DYNAMICS;

DIFFUSION IN GASES; MOLECULAR DYNAMICS; MOLECULAR INTERACTIONS; MORPHOLOGY; NAPHTHALENE; POLYDIMETHYLSILOXANE; SILICONES; SOLUBILITY;

COMPUTER SIMULATION; DIFFUSION; GAS; MOLECULAR STRUCTURE; MORPHOLOGY; POLYDIMETHYLSILOXANE; POLYMER PROPERTY; SILICONE; SOLUBILITY; TESTING;

EID: 34250747394     PISSN: 09598103     EISSN: 10970126     Source Type: Journal    
DOI: 10.1002/pi.2226     Document Type: Article

References (29)

1. Crank J, The Mathematics of Diffusion, 2nd edn. Clarendon Press, Oxford (1975).
2. Kesting RE and Fritzche AK, Polymeric Gas Separation Membranes. Wiley, New York (1993).
3. Koros WJ and Fleming GK, J Membr Sci 83:1 (1993).
4. Charati SG and Stern SA, Macromolecules 31:5529 (1998).
5. Pant PVK and Boyd RH, Macromolecules 26:679 (1993).
6. Ho WSW and Sirkar KK (eds), Membrane Handbook. Van Nostrand Reinhold, New York (1992).
7. Schepers C and Hofmann D, Molecular Simulation 32:73 (2006).
8. Kim TH, Koros WJ, Husk GR and O'Brien KC, J Membr Sci 37:45 (1988).
9. Aminabhavi TM and Aithal US, J Macromol Sci Rev Macromol Chem Phys 131:117 (1991).
10. Munk P and Aminabhavi TM, Introduction to Macromolecules, 2nd edn. Wiley, New York (2002).
11. Shao L, Chung TS, Goh SH and Pramoda KP, J Membr Sci 238:153 (2004).
12. Chung TS and Kafchinski RE, J Membr Sci 75:181 (1992).
13. Chung TS and Kafchinski RE, J Appl Polym Sci 65:1555 (1997).
14. Kang JS, Won J, Park HC, Kim UY, Kang YS and Lee YM, J Membr Sci 169:229 (2000).
15. Hirayama Y, Yoshinaga T, Kusuki Y, Ninomiya K, Sakakibara T and Tamari T, J Membr Sci 111:169 (1996).
16. Khulbe KC, Matsuura T, Lamarche G and Kim HJ, J Membr Sci 135:221 (1997).
17. Khulbe KC, Matsuura T, Lamarche G and Lamarche AM, J Membr Sci 170:81 (2000).
18. Lee HJ, Won J, Park HC, Lee H and Kang YS, J Membr Sci 178:35 (2000).
19. Weinkauf DH and Paul DR, Effects of structural order on barrier properties, in Barrier Polymers and Structures, ed. by Koros WJ. American Chemical Society, Washington, DC (1990).
20. Jawalkar SS, Adoor SG, Sairam M, Mallikarjuna NN and Aminabhavi TM, J Phys Chem B 109:15611 (2005).
21. Jawalkar SS and Aminabhavi TM, Polymer 47:8061 (2006).
22. Prathab B, Aminabhavi TM, Parthasarthi R, Manikanthan P and Subramanian V, Polymer 47:6914 (2006).
23. Prathab B, Aminabhavi TM, Parthasarthi R and Subramanian V, Theor Chem Acc 117:167 (2007).
24. Accelrys, MS Modeling Getting Started. Accelrys Software, San Diego, CA (2004).
25. Flory PJ, Statistical Mechanics of Chain Molecules. Hanser, Munich (1989).
26. Theodorou DN and Suter UW, Macromolecules 18:1467 (1985).
27. Rigby D, Sun H and Eichinger BE, Polym Int 44:311 (1997).
28. June RL, Bell AT and Theodorou DN, J Phys Chem 95:8866 (1991).
29. Chan SS, Chung TS, Liu Y and Wang R, J Membr Sci 218:235 (2003).