Macromolecular Theory and Simulations

Cover image for Vol. 24 Issue 5

Early View (Online Version of Record published before inclusion in an issue)

Editor-in-Chief: Kirsten Severing, Editor: Stefan Spiegel

Online ISSN: 1521-3919

Associated Title(s): Macromolecular Chemistry and Physics, Macromolecular Materials and Engineering, Macromolecular Rapid Communications, Macromolecular Reaction Engineering


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  1. Full Papers

    1. The PLP-SEC Method: Perspectives and Limitations

      Patrick Drawe and Michael Buback

      Article first published online: 7 OCT 2015 | DOI: 10.1002/mats.201500048

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      The PLP-SEC method runs into difficulties with radical termination being too fast or too slow and in case of significant chain transfer and SEC broadening. The suitable selection of pulse repetition rate and photoinitiator concentration is emphasized for slow termination as with ionized monomers.

    2. Catenation Equilibria Between Ring Oligomers and Their Relation to Effective Molarities: Models From Theories and Simulations

      Stefano Di Stefano and Gianfranco Ercolani

      Article first published online: 7 OCT 2015 | DOI: 10.1002/mats.201500050

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      On the basis of theories and simulations, the authors propose five models giving the equilibrium constant Kij for the catenation of two ring oligomers, Ci and Cj, as a function of the Effective Molarity EM1, that is the physico-chemical parameter expressing the ease of cyclization of the strainless ring monomer C1.

    3. Orientation of Anisometric Layered Silicate Particles in Uncompatibilized and Compatibilized Polymer Melts Under Shear Flow: A Dissipative Particle Dynamics Study

      Ali Gooneie, Stephan Schuschnigg and Clemens Holzer

      Article first published online: 29 SEP 2015 | DOI: 10.1002/mats.201500045

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      The orientation of a three-layered silicate particle in uncompatibilized and compatibilized polymer melts is studied under shear flows utilizing dissipative particle dynamics. It is shown that the layers rearrange themselves so that their surfaces would be normal to the velocity gradient direction. The orientation process is found to be more stable in compatibilized systems even at low shear-rates.

    4. Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid-co-glycolic acid). Part A: Parameterization and Validation of the Force-Field CVFF

      Jurgen Lange, Fernando Gomes de Souza junior, Marcio Nele, Frederico Wanderley Tavares, Iuri Soter Viana Segtovich, Guilherme Carnerio Queiroz da Silva and José Carlos Pinto

      Article first published online: 22 SEP 2015 | DOI: 10.1002/mats.201500049

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      Drug delivery systems (DDS) based on poly(lactic-co-glycolic acid) nanoparticles including platinum complexes as oxaliplatin have been recommended for the enhancement of the efficiency in colorectal cancer treatment. The influence of different factors affecting the delivering rates of oxaliplatin in this type of DDS can be analyzed through Molecular Dynamic Simulations with the adaptation of existent force-fields for organic molecules.

  2. Correction

    1. You have free access to this content
      Azeotropic Equilibrium Copolymerization

      Ryszard Szymanski

      Article first published online: 9 SEP 2015 | DOI: 10.1002/mats.201500055

      This article corrects:

      Azeotropic Equilibrium Copolymerization

      Vol. 24, Issue 5, 413–418, Article first published online: 29 JUN 2015

  3. Full Papers

    1. Self-Organization of Polyurethane Pre-Polymers as Studied by Self-Consistent Field Theory

      Feng Li, Remco Tuinier, Ilse van Casteren, Ronald Tennebroek, Ad Overbeek and Frans A. M. Leermakers

      Article first published online: 2 SEP 2015 | DOI: 10.1002/mats.201400106

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      Using self-consistent field (SCF) theory with a molecularly detailed model, the authors study the self-assembly of polyurethane pre-polymer dispersions in aqueous solutions. Insight into the physical–chemical behavior of PU pre-polymer dispersions is obtained. Details like radial volume fraction distribution of six representative PU pre-polymers and water on a single swollen micelle are shown in this paper.

    2. Design of Aggregate Structures and Molecular Capture by Using Molecular-Cluster-Assembly Method

      Shirun Ho

      Article first published online: 20 AUG 2015 | DOI: 10.1002/mats.201500041

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      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.

    3. 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

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      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.

    4. 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

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      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.

    5. 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

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      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.

  4. Feature Articles

    1. 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

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      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.

  5. Full Papers

    1. 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

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      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.

    2. 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

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      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.


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