Poly molecular dynamics

Key words computational chemistry, molecular dynamics, poly(ethylene oxide), Li mobility mechanism, perfluorosulphonic acid membranes. Nation, proton transport, battery, fuel cell. 

Takano, M., Yamato, T., FligoJ., Suyama, A., andNagayama, K. (1999). Molecular dynamics of a 15-residue poly(L-alanine) in water Flelix formation and energetics. / Am. Chem. Soc. 121, 605-612. 

Stork, M., Giese, A., Kretzschmar, H. A., and Tavan, P. (2005). Molecular dynamics simulations indicate a possible role of parallel beta-helices in seeded aggregation of poly-Gln. Biophys. J. 88, 2442-2451. 

Glass Forming Poly(butadiene) A Molecular Dynamics Study. 

Poly butadiene Mode-Coupling Theory Analysis of Molecular Dynamics Simulations Using a Chemically Realistic Model. 

In order to study the molecular dynamics of the outer segments of a dendrimer, one pyrene moiety was selectively and covalently attached to one dendron of poly(aryl ester) dendrimers by Adams (in total three pyrene molecules per dendrimer) [24]. The fluorescence decay of pyrene in the THF solution of the labeled dendrimers provided details of the pyrene excimer formation, such as the excimer formation rate, the excimer decomposition rate constant and the equilibrium constant of the excimer formation. These parameters were utilized to evaluate the diffusional mobility of the dendrimer branches. 

Chipot C. and Pohorille A. Folding and translocation of the undecamer of poly-i-leu-cine across the water-hexane interface. A molecular dynamics study. J. Am. Chem. Soc. 

Opitz AW, Wagner NJ. Structural investigations of poly(amido amine) dendrimers in methanol using molecular dynamics. J Pol3mi Sci Part B Polym Phys 2006 44 3062-3077. 

Data of Dr were obtained for low molecular weight poly (y-benzyl-L-gluta-mate) (PBLG) samples in isotropic solutions by two methods. Mori et al. [129] used dynamic electric birefringence, while Zero and Pecora [130] and Kubota and Chu [131] applied depolarized dynamic light scattering. Figure 18 shows... 

Figure 2.4 Simulated trajectories of helium, oxygen and methane molecules during a 200-ps time period in a poly(dimethylsiloxane) matrix [9]. Reprinted with permission from S.G. Charati and S.A. Stern, Diffusion of Gases in Silicone Polymers Molecular Dynamic Simulations, Macromolecules 31, 5529. Copyright 1998, American Chemical Society...

The dielectric and mechanical relaxations on poly(l,3-dioxan-5yl-methacrylate) (PDMA) [104], show that this polymer present a variety of absorptions due to the versatility of its structural moiety [105]. Recently this behavior have been studied by molecular dynamic simulation using different methods and force fields [106-109], These polymers are analyzed from molecular simulation using different ways but... 

We have been interested in studying molecular dynamics of polymer chains and alkyl groups anchored at one end, particularly n-alkyl glycol and glycerol derivatives, poly(n-butyl acrylate) (PBA), poly(n-butyl methacrylate) (PBMA), and poly(n-hexyl meth-... 

For the investigation of the molecular dynamics in polymers, deuteron solid-state nuclear magnetic resonance (2D-NMR) spectroscopy has been shown to be a powerful method [1]. In the field of viscoelastic polymers, segmental dynamics of poly(urethanes) has been studied intensively by 2D-NMR [78, 79]. In addition to ID NMR spectroscopy, 2D NMR exchange spectroscopy was used to extend the time scale of molecular dynamics up to the order of milliseconds or even seconds. In combination with line-shape simulation, this technique allows one to obtain correlation times and correlation-time distributions of the molecular mobility as well as detailed information about the geometry of the motional process [1]. 

D. Fragiadakis, P. Pissis, and L. Bokobza, Glass transition and molecular dynamics in poly(dimethylsiloxane)/silica nanocomposites, Polymer 46, 6001-6008 (2005). 

Bockstedte M, Kley A, Neugebaur J, Scheffler M (1997) Density-functional theory calculations for poly-atomic systems electronic structure, static and elastic properties and ab initio molecular dynamics, Comput Phys. Commun. 107 187-222... 

The particularities of molecular dynamics and local organization of micellar phase of complexes were formulated on the example of complexes of polyacrylic (PAA), polymethacrylic (PMAA) acids and polystyrenesulfonate (PSS) with dodecyl- (DTAB), tetradecyl- (TTAB and cetyltrimethylammonium (CTAB) bromides, and also of poly-N,N -dimethyldiallylammonium chloride (PDAC) and poly-N-ethyl-4-vinylpyridinium bromide (PEVP) with sodium dodecylsulfate (SDD) (formulas of polymers are presented in Scheme 2). 

Launne, T., Neelov, I., and Sundholm, F., Molecular dynamics simulations of polymers of unsubstituted and substituted poly(p-phenylene terephthalate)s in the bulk state, Macromol. Theor. Simul., 10, 137, 2001. 

G. D. Smith, R. L. Jaffe, and D. Y. Yoon, Macromolecules, 26, 298 (1993). Conformations and Order in Atactic Poly(vinyl chloride) Melts from Molecular Dynamics Simulations. 

Molecular dynamics calculations of poly-galacturonic (PGA) acid chains and poly-galacturonate complexes... 

MOLECULAR DYNAMICS CALCULATIONS OF POLYGALACTURONIC (PGA) ACID CHAINS AND POLY-GALACTURONATE COMPLEXES WITH Na AND Ca ... 

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