Macromolecular Theory and Simulations
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Recently Published Articles
- Design of Aggregate Structures and Molecular Capture by Using Molecular-Cluster-Assembly Method
Article first published online: 20 AUG 2015 | DOI: 10.1002/mats.201500041
Aggregate structures of acrylic acid oligomers and the capability of capturing ethylene carbonates (ECs) are analyzed by molecular-cluster-assembly method. A hexamer comprised of arched oligomers captures two ECs in series inside the middle of a constricted channel. Methylene and carbonyl groups of the two ECs form hydrogen bondings and attractive interaction between them.
- Comparative Study on Dynamical Heterogeneity of Ring and Linear Polymers
Xubo Ye, Zhiping Zhou, Yijing Nie, Ping Ma, Tongfan Hao, Wenming Yang and Haifeng Lu
Article first published online: 19 AUG 2015 | DOI: 10.1002/mats.201500042
Ring polymer has larger local domains of blocked segments, and thus narrower distributions of segmental mobility or weaker dynamical heterogeneity. Linear polymer has end segments with high mobility, which hindered the growth of local domains of blocked segments, and therefore wider distributions of segmental mobility, namely, stronger dynamical heterogeneity.
- Toward a General Methodology for Modeling Diffusive-Controlled Reactions in Free Radical Polymerization
David Victoria-Valenzuela, Jorge Herrera-Ordonez and Gabriel Luna-Barcenas
Article first published online: 4 AUG 2015 | DOI: 10.1002/mats.201500025
The proposed model includes a novel methodology for describing the diffusive step of the kinetic rate coefficients, which is based on geometric considerations and application of the Einstein diffusion equation instead of the Smoluchowski equation whose applicability is questioned in this context. An explanation for the rate of polymerization behavior and the onset of auto-acceleration effect is proposed.
- 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.