Bidirectional mapping between self-consistent field theory and molecular dynamics: application to immiscible homopolymer blends.
作者： Thomas D. Sewell , Kim Ø. Rasmussen , Dmitry Bedrov , Grant D. Smith , Russell B. Thompson
DOI: 10.1063/1.2776261
关键词: Polymer blend 、 Flory–Huggins solution theory 、 Materials science 、 Particle 、 Molecular dynamics 、 Monte Carlo method 、 Polymer 、 Statistical physics 、 Work (thermodynamics) 、 Field theory (psychology)
摘要: A bidirectional mapping scheme that bridges particle-based and field-based descriptions for polymers is presented. Initial application made to immiscible homopolymer blends. The forward (upscaling) approach based on the use of molecular dynamics simulations calculate interfacial density profiles polymer weights can be readily relaxed using standard simulation methods. These are used determine optimal, effective interaction parameter appears in one-parameter self-consistent field theory treatment employed present work. Reverse from a representation description accomplished by density-biased Monte Carlo method generates representative chain configurations blend statistical derived fields obtained theory.
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(27)
Kurt Kremer, Multiscale Aspects of Polymer Simulations Springer, Berlin, Heidelberg. pp. 105- 119 ,(2004) , 10.1007/978-3-642-18756-8_7
Jörg Baschnagel, Kurt Binder, Pemra Doruker, Andrei A. Gusev, Oliver Hahn, Kurt Kremer, Wayne L. Mattice, Florian Müller-Plathe, Michael Murat, Wolfgang Paul, Serge Santos, Ulrich W. Suter, Volker Tries, Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives Advances in Polymer Science. ,vol. 152, pp. 41- 156 ,(2000) , 10.1007/3-540-46778-5_2
Masao Doi, Sam F Edwards, The theory of polymer dynamics Oxford University Press. ,(1986)
Takeshi Aoyagi, Fumio Sawa, Tatsuya Shoji, Hiroo Fukunaga, Jun-ichi Takimoto, Masao Doi, A general-purpose coarse-grained molecular dynamics program Computer Physics Communications. ,vol. 145, pp. 267- 279 ,(2002) , 10.1016/S0010-4655(02)00271-0
M. W. Matsen, M. Schick, Stable and unstable phases of a diblock copolymer melt Physical Review Letters. ,vol. 72, pp. 2660- 2663 ,(1994) , 10.1103/PHYSREVLETT.72.2660
Kurt Binder, Simulations of phase transitions in macromolecular systems Computer Physics Communications. ,vol. 147, pp. 22- 33 ,(2002) , 10.1016/S0010-4655(02)00199-6
Kurt Kremer, Gary S. Grest, Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation Journal of Chemical Physics. ,vol. 92, pp. 5057- 5086 ,(1990) , 10.1063/1.458541
Takeshi Aoyagi, Takashi Honda, Masao Doi, Microstructural study of mechanical properties of the ABA triblock copolymer using self-consistent field and molecular dynamics The Journal of Chemical Physics. ,vol. 117, pp. 8153- 8161 ,(2002) , 10.1063/1.1510728
Eugenio Jaramillo, David T. Wu, Gary S. Grest, John G. Curro, Anomalous mixing behavior of polyisobutylene/polypropylene blends: Molecular dynamics simulation study The Journal of Chemical Physics. ,vol. 120, pp. 8883- 8886 ,(2004) , 10.1063/1.1742761
Robert P. Apaya, Baldo Lucchese, Sarah L. Price, J.G. Vinter, The matching of electrostatic extrema: a useful method in drug design? A study of phosphodiesterase III inhibitors. Journal of Computer-aided Molecular Design. ,vol. 9, pp. 33- 43 ,(1995) , 10.1007/BF00117276