Application of Molecular Dynamics Simulation to Polymer
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1 Application of Molecular Dynamics Simulation to Polymer Satoru Yamamoto ( Fig. 1 ) (Fig. 2) Flory Fig. 1 Random-coil model for polymer solutions and polymer melts. Fig. 2 Beads-spring model.
2 ( RIS ) ( MC ) ( MD ) ( MO ) N m i d 2 r i ( i = 1,2,3,...,N ) (1) dt = Fi 2 m r i ; i F i ; i t ; F (Fig. 3) Fig
3 (1) E E val E nb E = E val + E nb (2) E B E A E T E I E val = E B + E A + E T + E I (3) van der Waals E vdw E Q E hb E nb = E vdw + E Q + E hb (4) 1,4- C-C (E T ) Fig kcal/mol Discover ( BIOSYM ) MOL- GRAPH () PolyGraf ( Molecular Simulation ) SYBYL ( TRIPOS ) Fig. 3 Periodic boundary condition. Fig. 4 Comformational energy of 1,4-cis polybutadiene calculated by PolyGraf.
4 Wendoloski 66 2 H NMR 230 Poon CHARMM ( Molecular Simulation ) PMDA-ODA(pyromellitic dianhydride oxydianiline) 0.722nm PMDA-PDA (pyromellitic dianhydride p-phenylene diamine) 1.515g/cm g/cm 3 PMDA- ODA Sumpter 3700 CH nm 20ps Fig K Fig. 5 Time sequence of the bottom 30 CH 2 groups of a PE chain in the crystal model.
5 3ps 16kJ/mol 4kJ/mol s 1 Sumpter 1 Fig K ( 100) 1,4- ( 50) 2 2 Takeuchi 600 CH 2 Fig. 6 Snapshots of one polymer chain for polyethylene and polybutadiene at 300K.
6 (Fig. 7) K Fig. 8 D v f ( ) (Sok ) Einstein Müller-Plathe Kremer Rouse Takeuchi CH ,4- Fig. 7 Two dimensional projection of the MD cell. The length of edges of the cell is about 2.5 nm. Fig. 8 Dependence of the self-diffusion coefficient of oxygen on the effective free volume fraction.
7 Fig. 9 (170K) Takeuchi 1 McKechnie 1000 CH 2 Gao (Fig. 10) Fig.10 τ t ,4- (Fig. 11) 22.5nm van der Waals Brown Fig. 9 Temperature dependence of the radius of gyration for polybutadiene (n=50). Fig. 10 Loading and unloading stress histories for (a) a polymer melt and for (b) the corresponding simple fluid.
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