Macromolecular Theory and Simulations

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Predictors of Cavitation in Glassy Polymers under Tensile Strain: A Coarse‐Grained Molecular Dynamics Investigation
Macromolecular Theory and Simulations - Tập 20 Số 9 - Trang 826-836 - 2011
Ali Makke, Michel Perez, Jörg Rottler, O. Lame, Jean‐Louis Barrat
AbstractThe nucleation of cavities in a homogeneous polymer under tensile strain is studied in a coarse‐grained MD simulation. To establish a causal relation between local microstructure and the onset of cavitation, a detailed analysis of some local properties is presented. In contrast to common assumptions, the nucleation of a cavity is neither correlated to a loc...... hiện toàn bộ
Monte Carlo Simulation of Degradation of Porous Poly(lactide) Scaffolds, 1
Macromolecular Theory and Simulations - Tập 15 Số 9 - Trang 643-653 - 2006
Yousef Mohammadi, Esmaiel Jabbari
AbstractSummary: Monte Carlo method was used to simulate the degradation of porous PLA scaffolds. The simulated volume was assumed to be divided homogeneously between the pore and solid PLA with the ratio equal to the bulk porosity of the scaffold. The volume was divided into surface and bulk elements where the surface elements were in direct...... hiện toàn bộ
Toward a General Methodology for Modeling Diffusive-Controlled Reactions in Free Radical Polymerization
Macromolecular Theory and Simulations - Tập 25 Số 1 - Trang 28-44 - 2016
David Victoria‐Valenzuela, Jorge Herrera‐Ordóñez, Gabriel Luna‐Bárcenas
Size‐Dependent Melting Temperature of Polymers
Macromolecular Theory and Simulations - Tập 12 Số 1 - Trang 57-60 - 2003
Qing Jiang, Chun Cheng Yang, Jian Chen Li
AbstractA general model for all kinds of size‐dependent melting points, free of any adjustable parameter, is extended to illustrate the size‐dependence of the melting temperature of polyethylene (PE). The model prediction for the depression of the melting temperature of PE is consistent with the calorimetric experimental results as shown in the Figure where the mel...... hiện toàn bộ
Influence of micromixing on the free‐radical polymerization in a discontinuous process
Macromolecular Theory and Simulations - Tập 3 Số 5 - Trang 855-883 - 1994
Uwe Engelmann, Gudrun Schmidt‐Naake, Jens Maier, Péter Seifert
AbstractWith the help of a simple reaction‐diffusion model with constant striation thickness the influence of micromixing on free‐radical polymerization was investigated for several test reactions with discontinuous prepolymerization and jerky addition of selected reactants. Monomer conversion or mean values of molar mass and chemical composition cannot be expected...... hiện toàn bộ
Simulation of free radical addition reactions modified by the presence of cobalt macrocycles
Macromolecular Theory and Simulations - Tập 4 Số 1 - Trang 195-208 - 1995
Thomas P. Davis, Dax Kukulj, Ian Maxwell
AbstractFree radical addition reactions in the presence of cobaloximes and related compounds have been modelled. Several mechanisms are presented and similarities with the “persistent radical effect” noted by Daikh and Finke are discussed. Cobaloximes and salophen hiện toàn bộ
Modelling free‐radical copolymerization kinetics—evaluation of the pseudo‐kinetic rate constant method, 2. Molecular weight calculations for copolymers with long chain branching
Macromolecular Theory and Simulations - Tập 2 Số 3 - Trang 455-483 - 1993
Tuyu Xie, A. E. Hamielec
AbstractThe full moment equations and equations using pseudo‐kinetic rate constants for binary copolymerization with chain transfer to polymer in the context of the terminal model have been developed and solved numerically for a batch reactor operating over a wide range of conditions. Calculated number‐ and weight‐average molecular weights (M̄n...... hiện toàn bộ
Modelling free‐radical copolymerization kinetics—evaluation of the pseudo‐kinetic rate constant method, 1. Molecular weight calculations for linear copolymers
Macromolecular Theory and Simulations - Tập 2 Số 3 - Trang 421-454 - 1993
Tuyu Xie, A. E. Hamielec
AbstractThe moment equations for binary copolymerization in the context of the terminal model have been solved numerically for a batch reactor operating over a wide range of conditions. Calculated number‐ and weight‐average molecular weights were compared with those found using pseudo‐kinetic rate constants with the method of moments and with the instantaneous prop...... hiện toàn bộ
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