Macromolecular Theory and Simulations

Cover image for Vol. 21 Issue 8

September 2012

Volume 21, Issue 8

Pages 507–572

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communication
    6. Full Papers
    1. Macromol. Theory Simul. 8/2012

      Stela Andrea Muntean, Roman A. Gerasimov and Alexey V. Lyulin

      Article first published online: 13 SEP 2012 | DOI: 10.1002/mats.201290022

      Thumbnail image of graphical abstract

      Cover: The water dynamics near polystyrene thin films with different degrees of hydrophilicity are investigated. The orientational autocorrelation function of the vector associated with the water dipole is calculated in each layer of water of 0.125nm thickness from the interface into the bulk region. Further details can be found in the article by S. A. Muntean,* R. A. Gerasimov, and A. V. Lyulin on page 544.

  2. Masthead

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communication
    6. Full Papers
    1. Macromol. Theory Simul. 8/2012

      Article first published online: 13 SEP 2012 | DOI: 10.1002/mats.201290023

  3. Contents

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communication
    6. Full Papers
    1. Macromol. Theory Simul. 8/2012 (pages 507–509)

      Article first published online: 13 SEP 2012 | DOI: 10.1002/mats.201290021

  4. Communication

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communication
    6. Full Papers
    1. Modeling of Low Concentrations of Reactive Species in Kinetic Monte Carlo Simulations (pages 510–515)

      Ryszard Szymanski and Stanislaw Sosnowski

      Article first published online: 24 JUL 2012 | DOI: 10.1002/mats.201200012

      Thumbnail image of graphical abstract

      Contributions of low concentration species can be accurately modeled by small scale Monte Carlo simulations. A new, efficient method allows tracing species which can appear in modeled systems even for very short time intervals only. The figure shows the exact equation image distribution of active radicals obtained from modeling of the controlled radical polymerization process.

  5. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communication
    6. Full Papers
    1. Analytical Study of Discrete Optical Breathers in Spiral Polymer Chain (pages 516–528)

      Natalya Kovaleva and Leonid Manevitch

      Article first published online: 31 JUL 2012 | DOI: 10.1002/mats.201100115

      Thumbnail image of graphical abstract

      The molecular mechanisms of energy transfer in ordered polymer systems such as polymer crystals are mostly determined by mobility of such elementary excitations as phonons, solitons, and breathers. We present for the first time both analytical and numerical study of the breathers in the spiral polymer chain in application to polytetrafluoroethylene crystal.

    2. Evaluation of the Electrophilicites and Band Gaps of Conductive Polymers: A New Model (pages 529–534)

      Siamak Noorizadeh and Ehsan Shakerzadeh

      Article first published online: 18 JUL 2012 | DOI: 10.1002/mats.201200009

      Thumbnail image of graphical abstract

      A computationally simple approach combining DFT and semiempirical method is proposed to estimate hardness and electrophilicity values of conductive polymers. A new two parameters exponential model is introduced for extrapolation of these electronic properties.

    3. Characterization of Pressure Effects on the Cohesive Properties and Structure of Hexane and Polyethylene Using Molecular Dynamics Simulations (pages 535–543)

      Moeed Shahamat and Alejandro D. Rey

      Article first published online: 24 AUG 2012 | DOI: 10.1002/mats.201200021

      Thumbnail image of graphical abstract

      MD simulations are conducted to compute pressure and molecular-weight dependence of Hildebrand's solubility parameters of hexane and HDPE at high pressure and temperature. The effect of electrostatic potential energy contribution to cohesive energy and density is investigated. An analysis of the pair distribution function is carried out.

    4. Dynamics of Water Near Oxidized Polystyrene Films (pages 544–552)

      Stela Andrea Muntean, Roman A. Gerasimov and Alexey V. Lyulin

      Article first published online: 24 AUG 2012 | DOI: 10.1002/mats.201200025

      Thumbnail image of graphical abstract

      MD simulations for the dynamics of water near hydrophilic and hydrophobic polystyrene surfaces are presented. The quantities that characterize the dynamic behavior of water in the first layers near the interface are compared with those in bulk. The influence of the polystyrene model on the dynamic properties of water is studied.

    5. A Fast Method to Compute the MSD and MWD of Polymer Populations Formed by Step-Growth Polymerization of Polyfunctional Monomers Bearing A and B Coreactive Groups (pages 553–564)

      L. Tom Hillegers, Aart Blokhuis and Johan J. M. Slot

      Article first published online: 31 AUG 2012 | DOI: 10.1002/mats.201200027

      Thumbnail image of graphical abstract

      For step-growth polymer systems of general type “AfiBgi”, a fast method is derived to compute the MSD and the MWD. The figure shows the full MWD curves of system “A1B1 + B1 + A2 + B3” with pA[gel] = 0.969877 at pA = 0.964, 0.967, 0.969. Blue: calculated using recurrence scheme. Red: calculated using analytic approximation.

    6. Coherent Dynamic Structure Factor of a Polymer Chain Confined Into a Harmonic Radial Potential (pages 565–572)

      Maxim Dolgushev and Margarita Krutyeva

      Article first published online: 31 AUG 2012 | DOI: 10.1002/mats.201200045

      Thumbnail image of graphical abstract

      The article presents the study of the coherent dynamic structure factor of a chain confined into harmonic radial potential. The theoretical framework allows one to investigate easily the crossover from constrained to unconstrained (Rouse-like) dynamics.

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