Molecular dynamics simulations on the blends of poly(vinyl pyrrolidone) and poly(bisphenol‐A‐ether sulfone)
作者： S. S. Jawalkar , S. K. Nataraj , A. V. Raghu , T. M. Aminabhavi
DOI: 10.1002/APP.28005
关键词:
摘要: Molecular simulations are the most important tools to predict properties of polymers and their blends. In this work, we have predicted blend incompatibility poly(n-vinyl pyrrolidone) (PVP) poly(bi-sphenol-A-ether sulfone) (PES). Atomistic were performed compute Flory-Higgins interaction parameter over all compositions ranging from 90 10% individual polymers, which confirmed that blends incompatible (Bhattacharya et al., J Membr Sci 2003, 227, 23). Kinetics phase separation was examined via density profiles calculated using MesoDyn approach. For blends, critical value 0.32 computed Flory-Huggins theory agreed with 0.29, suggesting validity our
sci-hub.se 参考文章(26)
Robert D. Groot, Timothy J. Madden, Dynamic simulation of diblock copolymer microphase separation Journal of Chemical Physics. ,vol. 108, pp. 8713- 8724 ,(1998) , 10.1063/1.476300
K. E. Schmidt, Michael A. Lee, Implementing the fast multipole method in three dimensions Journal of Statistical Physics. ,vol. 63, pp. 1223- 1235 ,(1991) , 10.1007/BF01030008
Hagai Meirovitch, Computer simulation of self-avoiding walks: Testing the scanning method Journal of Chemical Physics. ,vol. 79, pp. 502- 508 ,(1983) , 10.1063/1.445549
Paul. J. Flory, M. Volkenstein, Statistical mechanics of chain molecules ,(1969)
P. P. Ewald, Die Berechnung optischer und elektrostatischer Gitterpotentiale Annalen der Physik. ,vol. 369, pp. 253- 287 ,(1921) , 10.1002/ANDP.19213690304
Eugene Helfand, Z. R. Wasserman, Block Copolymer Theory. 4. Narrow Interphase Approximation Macromolecules. ,vol. 9, pp. 879- 888 ,(1976) , 10.1021/MA60054A001
David Rigby, Huai Sun, B. E. Eichinger, Computer simulations of poly(ethylene oxide): force field, pvt diagram and cyclization behaviour Polymer International. ,vol. 44, pp. 311- 330 ,(1997) , 10.1002/(SICI)1097-0126(199711)44:3<311::AID-PI880>3.0.CO;2-H
J. Melenkevitz, M. Muthukumar, Density functional theory of lamellar ordering in diblock copolymers Macromolecules. ,vol. 24, pp. 4199- 4205 ,(1991) , 10.1021/MA00014A038
S. G. Adoor, L. S. Manjeshwar, K. S. V. Krishna Rao, B. V. K. Naidu, T. M. Aminabhavi, Solution and solid‐state blend compatibility of poly(vinyl alcohol) and poly(methyl methacrylate) Journal of Applied Polymer Science. ,vol. 100, pp. 2415- 2421 ,(2006) , 10.1002/APP.23337
Rajarshi Bhattacharya, T.N. Phaniraj, D. Shailaja, Polysulfone and polyvinyl pyrrolidone blend membranes with reverse phase morphology as controlled release systems: experimental and theoretical studies Journal of Membrane Science. ,vol. 227, pp. 23- 37 ,(2003) , 10.1016/J.MEMSCI.2003.07.014