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
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 local loss of density nor to
stress ...
Monte Carlo Simulation of Degradation of Porous Poly(lactide) Scaffolds, 1
Macromolecular Theory and Simulations - Tập 15 Số 9 - Trang 643-653 - 2006
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 contact with the aqueous degradation
medium, while the ...
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
Size‐Dependent Melting Temperature of Polymers
Macromolecular Theory and Simulations - Tập 12 Số 1 - Trang 57-60 - 2003
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 melting temperature of
lamellae PE c...
Influence of micromixing on the free‐radical polymerization in a discontinuous process
Macromolecular Theory and Simulations - Tập 3 Số 5 - Trang 855-883 - 1994
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 to be very sensitive to
micromix...
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
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 salophenSystem. name: N‐acetyl‐p‐aminophenyl
salicylate. derivatives are widely used in organic synthesis to build
carbon‐carbon bonds, whereas ...
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
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 and M̄w) were compared with those found
using the pse...
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
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 property method for
homopolymerizatio...
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