Macromolecular Theory and Simulations
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Materials Science Weekly Newsletter
Recently Published Articles
- Molecular Dynamics Simulations Investigation of Structure and Thermodynamic Properties of Symmetric Poly(styrene-block-acrylic acid) (PS-b-PAA) Micelle in Salt-Free Aqueous Solution
Rajalakshmi Chockalingam and Upendra Natarajan
Article first published online: 30 JUL 2015 | DOI: 10.1002/mats.201500033
The polystyrene-block-polyacrylic acid (PS-b-PAA) micelle in aqueous solution shows the linear increase in micelle radius and constant PS core size as a function of ionization of PAA (f) due to conformational extension of PAA blocks is in agreement with neutron scattering observations in the literature.
- Comparative Analysis of Tethered and Untethered Polymers Close to a Surface Investigated by Monte Carlo Techniques
Stephan Eisenhaber and Gerhard Zifferer
Article first published online: 20 JUL 2015 | DOI: 10.1002/mats.201500032
The paper deals with the interaction of unconstraint as well as anchored single chains and stars with energetically neutral and attractive walls representing surfaces of nanoparticles. Although simulations are based on lattice models, lattice independent results of general validity are obtained by extrapolation to infinite chain-length, at least for neutral surfaces. A new method to determine some sort of critical adsorption point is introduced.
- Reactivity Ratio Estimation in Non-Linear Polymerization Models using Markov Chain Monte Carlo Techniques and an Error-In-Variables Framework
Manoj Mathew and Thomas Duever
Article first published online: 20 JUL 2015 | DOI: 10.1002/mats.201500017
Markov Chain Monte Carlo methods are applied in the estimation of reactivity ratios in various nonlinear models. An error-in-variables approach is used and the analysis shows that application of MCMC and EVM methods produce the most reliable results in nonlinear regression.
- Elucidating the Morphological Complexities of Linear Symmetric Triblock Polymers Confined Between Two Parallel Plates: A Self-Consistent Field Theoretic Approach
Mouge Mohagheghi and Bamin Khomami
Article first published online: 14 JUL 2015 | DOI: 10.1002/mats.201500038
Morphological transition of symmetric linear ABC triblock terpolymer melt as a function of surface interaction and film thickness, d. In the presence of strong surface interaction, a wetting layer adjacent to the walls exists and in the center of the film, stable and metastable morphologies including C||, L⊥ and PL are observed.
- An Extended Flory Distribution for Kinetically Controlled Step-Growth Polymerizations Perturbed by Intramolecular Reactions
Article first published online: 6 JUL 2015 | DOI: 10.1002/mats.201400101
A refined Flory model for describing approximate molar-mass distributions obtained from irreversible step-growth polymerizations is reconsidered. It is shown that this model is a good approximation if either step growth or cyclization is predominant. Based on this insight, a probabilistic transformation of the refined model to a quantitative description is presented.