Search Results - "Computational & theoretical polymer science"

The COMPASS force field: parameterization and validation for phosphazenes by Sun, H., Ren, P., Fried, J.R.

“…A new, condensed-phase optimised ab-initio force field, COMPASS, has been developed recently. In this paper, the validation of COMPASS for phosphazenes is…”
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Molecular simulation of small molecule diffusion and solution in dense amorphous polysiloxanes and polyimides by Hofmann, D., Fritz, L., Ulbrich, J., Paul, D.

“…Results of extensive molecular modeling investigations on the transport of different small molecules in flexible chain rubbery polysiloxanes and stiff chain…”
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Molecular dynamics simulation study of the mechanisms of water diffusion in a hydrated, amorphous polyamide by Kotelyanskii, M.J., Wagner, N.J., Paulaitis, M.E.

“…Atomistic, molecular dynamics simulations of water diffusion in a hydrated, amorphous polyamide have been carried out to study the effects of polymer dynamics,…”
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3D finite element modeling of mechanical response in nacre-based hybrid nanocomposites by Katti, D.R, Katti, K.S, Sopp, J.M, Sarikaya, M

“…Nacre (mother-of-pearl), the inner layer of seashells is a ceramic laminated biocomposite with exceptional mechanical properties of fracture toughness and…”
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Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients by Müller-Plathe, F., Reith, D.

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Molecular-dynamics simulation of a glassy polymer melt: Rouse model and cage effect by Bennemann, C., Baschnagel, J., Paul, W., Binder, K.

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Multiscale modeling and simulation methods with applications to dendritic polymers by Cagin, Tahir, Wang, Guofeng, Martin, Ryan, Zamanakos, Georgios, Vaidehi, Nagarajan, Mainz, Daniel T, Goddard, William A

“…Dendrimers and hyperbranched polymers represent a novel class of structurally controlled macromolecules derived from a branches-upon-branches structural motif…”
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Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet by Wang, Zhiqiang, Lupo, James A., Patnaik, Soumya, Pachter, Ruth

“…Molecular dynamics simulations for 4-n-pentyl-4′-cyanobiphenyl (5CB) with as many as 944 molecules are reported. The order-N fast multipole method (FMM) is…”
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Glass transition temperature of poly(vinylchloride) from molecular dynamics simulation: explicit atom model versus rigid CH2 and CHCl groups model by Abu-Sharkh, B.F

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Monte Carlo simulations on reinforcement of an elastomer by oriented prolate particles by Sharaf, M.A., Kloczkowski, A., Mark, J.E.

“…Particulate fillers used to reinforce polymers need not be spherical; some experiments have in fact been carried out on prolate ellipsoidal particles. These…”
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A Monte Carlo lattice model for chain diffusion in dense polymer systems and its interlocking with molecular dynamics simulation by Haire, K.R., Carver, T.J., Windle, A.H.

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Evaluation of self-affine surfaces and their implication for frictional dynamics as illustrated with a Rouse material by Heinrich, G., Klüppel, M., Vilgis, T.A.

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Molecular simulation of an amorphous poly(methyl methacrylate)–poly(tetrafluoroethylene) interface by Okada, O, Oka, K, Kuwajima, S, Toyoda, S, Tanabe, K

“…Molecular dynamics calculations of an amorphous interfacial system of poly(methyl methacrylate) (PMMA) and poly(tetrafluoroethylene) (PTFE) containing about…”
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A transport model for swelling of polyelectrolyte gels in simple and complex geometries by Achilleos, E.C., Christodoulou, K.N., Kevrekidis, I.G.

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Theoretical and numerical formulation of a molecular based constitutive tube-model of rubber elasticity by Heinrich, G., Kaliske, M.

“…The main physical features of the tube-model of rubber elasticity are reviewed. Based on an affine-coupling-hypothesis of network strands between successive…”
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Polymerization molecular dynamics simulations. I. Cross-linked atomistic models for poly(methacrylate) networks by Doherty, D.C., Holmes, B.N., Leung, P., Ross, R.B.

“…A methodology to build cross-linked atomistic structures for poly(methacrylates) is presented. The methodology is based on a polymerization molecular dynamics…”
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Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers by Goddard, William A, Cagin, Tahir, Blanco, Mario, Vaidehi, Nagarajan, Dasgupta, Siddharth, Floriano, Wely, Belmares, Michael, Kua, Jeremy, Zamanakos, Georgios, Kashihara, Seichi, Iotov, Mihail, Gao, Guanghua

“…Advances in theory and methods are making it practical to consider fully first principles (de novo) predictions of structures, properties and processes for…”
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Determination of the pyrolytic degradation kinetics of virgin-PVC and PVC-waste by analytical and computational methods by Slapak, M.J.P, van Kasteren, J.M.N, Drinkenburg, A.A.H

“…Thermogravimetric curves of virgin- and waste-PVC in an atmosphere of nitrogen and nitrogen saturated with water vapour were recorded at several heating rates…”
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Conformational statistics of polymer chains in the interphase of semi-crystalline polymers by Balijepalli, S., Rutledge, G.C.

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The role of adsorption of aniline trimers on the corrosion inhibition process: a ZINDO/1 study by Sein, L.T., Wei, Yen, Jansen, S.A.

“…Amino-terminated aniline trimers, like polyaniline, typically can exist in three possible oxidation states: the most reduced state ("leucoemeraldine"), an…”
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