Molecular modeling of temperature dependence of solubility parameters for amorphous polymers

Journal of Molecular Modeling

Volumn 18, Issue 6, 2012, Pages 2333-2341

  Chen, Xianping ^a,b,c   Yuan, Cadmus ^c,d   Wong, Cell K Y ^a   Zhang, Guoqi ^a,b,e  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b GUILIN UNIVERSITY OF ELECTRONIC TECHNOLOGY   (China)

^c DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^d TNO   (Netherlands)

^e PHILIPS LIGHTING   (Netherlands)

Author keywords

Glass transition temperature; Molecular simulation; Solubility parameter

Indexed keywords

GLASS; POLYMER; RUBBER;

ACCURACY; ARTICLE; ATOM; ENERGY; GLASS TRANSITION TEMPERATURE; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTIVE VALUE; PRIORITY JOURNAL; SIMULATION; SOLUBILITY; TEMPERATURE DEPENDENCE; TRANSITION TEMPERATURE;

ALGORITHMS; ANILINE COMPOUNDS; HOT TEMPERATURE; HYDROGEN BONDING; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; POLYMERS; SOLUBILITY; TRANSITION TEMPERATURE;

EID: 84864666034     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1249-3     Document Type: Article

References (39)

1. Inzelt G (2008) Conducting polymers a new era in electrochemistry. Springer, Berlin
2. Shirsat MD, Bangar MA, Deshusses MA, Myung NV, Mulchandani A (2009) Polyaniline nanowires-gold nanoparticles hybrid network based chemiresistive hydrogen sulfide sensor. Appl Phys Lett 94(083502):1-3
3. Scatchard G (1931) Equilibria in non-electrolyte solutions in relation to the vapor pressures and densities of the components. Chem Rev 8:321-333
4. Hildebrand JH (1916) Solubility. J Am Chem Soc 38:1452-1473
5. Hildebrand JH (1919) Solubility III. Relative values of internal pressures and their practical application. J Am Chem Soc 41:1067-1080
6. Barton A F M (1975) Solubility parameters. Chem Rev 75:731-753
7. Hildebrand JH, Prausnitz JM, Scott RL (1970) Regular and related solutions: The solubility of gases, liquids, and solids. Reinhold, New York
8. Bicerano J (2002) Prediction of polymer properties. Dekker, New York
9. Gardon JL (1963) Relationship between cohesive energy densities of polymers and Zisman's critical surface tensions. J Phys Chem 67:1935-1936
10. Girifalco LA, Good RJ (1957) A theory for the estimation of surface and interfacial energies. I. derivation and application to interfacial tension. J Phys Chem 61:904-909
11. Hildebrand JH, Scott RL (1964) The solubility of non-electrolytes. Dover Publications, New York
12. Hayes RA (1961) The relationship between glass temperature, molar cohesion, and polymer structure. J Appl Polym Sci 5:318-321
13. Nanto N, Dougami N, Mukai T, Habara M, Kusano E, Kinbara A, Ogawa T, Oyabu T (2000) A smart gas sensor using polymerfilmcoated quartz resonator microbalance. Sens Actuators B 66:16-18
14. Shevade AV, Ryan MA, Homer ML, Manfreda AM, Zhou H, Manatt KS (2003) Molecular modeling of polymer composite-analyte interactions in electronic nose sensors. Sens Actuators B 93:84-91
15. Chee KK (2005) Temperature dependence of solubility parameters of polymers. Malaysian J Chem 7:57-61
16. Tanaka N (1992) Prediction of solubility parameter from thermal transition behaviour in polymers. Polym 33:623-626
17. Charles M, Hansen, Just L (2001) Prediction of environmental stress cracking in plastics with Hansen solubility parameters. Ind Eng Chem Res 40:21-25 (Pubitemid 32059921)
18. Patrick J, Marsac, Sheri L, Shamblin, Lynne S, Taylor L (2006) Theoretical and practical approaches for prediction of drug-polymer miscibility and solubility. Pharm Res 23:2417-2426 (Pubitemid 44511522)
19. Belmares M, Blanco LM, Goddard WA III, Ross RB, Caldwell G, Chou SH, Pham J, Olofson PM, Thomas C (2004) Hildebrand and Hansen solubility parameters from molecular dynamics with applications to electronic nose polymer sensors. J Comput Chem 25:1814-1826
20. Tantishaiyakul V, Worakul N, Wongpoowarak W (2006) Prediction of solubility parameters using partial least square regression. Int J Pharm 325:8-14 (Pubitemid 44573686)
21. Sun H, Rigby D (1997) Polysiloxanes: ab initio forcefield and structural, conformational and thermophysical properties. Spectrochim Acta Part A 53:1301-1323 (Pubitemid 127400080)
22. Rigby D, Sun H, Eichinger BE (1998) Computer simulations of poly (ethylene oxides): Forcefield, PVT diagram and cyclization behavior. Polym Int 44:311-330 (Pubitemid 127618123)
23. Sun H, Ren P, Fried JR (1998) The COMPASS forcefield: parameterization and validation for polyphosphazenes. Comput Theor Polym Sci 8:229-246 (Pubitemid 128769107)
24. Sun H (1998) COMPASS: an ab initio forcefield optimized for condensed-phase application-overview with details on alkane and benzene compounds. J Phys Chem B 102:7338-7364 (Pubitemid 128576794)
25. Chen XP, Yuan CA, Wong C K L, Zhang GQ (2011) Validation of forcefields in predicting the physical and thermophysical properties of emeraldine base polyaniline. Mol Simulat 37:990-996
26. Barton A F M (1983) Handbook of solubility parameters and other cohesion parameters. CRC Press, Boca Raton
27. Wu CF, Xu EJ (2007) Atomistic molecular simulations of structure and dynamics of crosslinked epoxy resin. Polym 48:5802-5812
28. Fried JR, Li B (2001) Atomistic simulation of the glass transition of di-substituted polysilanes. Comput Theor Polym Sci 11:273-281 (Pubitemid 32376078)
29. Chiang JC, MacDiarmid AG (1986) Polyaniline: Protonic acid doping of the emeraldine form to the metallic regime. Synth Met 13:193-205
30. MacDiarmid AG (2001) Nobel Lecture: "Synthetic metals": a novel role for organic polymers. Rev Mod Phys 73:701-712
31. MacDiarmid AG (2001) Synthetic metals: a novel role for organic polymers. Synth Met 125:11-22
32. Cowie J M G, Arrighi V (2007) Polymers: chemistry and physics of modern materials. CRC, Boca Raton
33. Pellegrino J, Radebaugh R (1996) Gas sorption in polyaniline. 1. emeraldine base. Mattes Macromol 29:4985-4991 (Pubitemid 126536558)
34. Wei Y, Jang GW, Hsueh KF, Sherr EM, MacDiarmid AG, Epstein AJ (1992) Thermal transitions and mechanical properties of films of chemically prepared polyaniline. Polym 33:314-322
35. Theodorou DN, Suter UW (1985) Shape of unperturbed linear polymers: polypropylene. Macromolecules 18:1206-1214
36. Shacklette L, Han C (1994) Solubility and dispersion characteristics of polyaniline. Mat Res Soc: Symp Proc 328:157-166
37. Gregory RV, Jain R (1995) Solubility and rheological characterization of polyaniline base in N-methyl-2-pyrrolidinone and N, N'-dimethylpropylene urea. Synth Met 74:263-266
38. Skotheim TA, Elsenbaumer RL, Reynolds JR (1998) Handbook of conducting polymers. Dekker, New York
39. van Krevelen DW (1990) Properties of polymers. Elsevier, Amsterdam