Predictors of Cavitation in Glassy Polymers under Tensile Strain: A Coarse‐Grained Molecular Dynamics InvestigationMacromolecular 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, 1Macromolecular 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
Size‐Dependent Melting Temperature of PolymersMacromolecular 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 processMacromolecular 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 macrocyclesMacromolecular 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