Macromolecular Theory and Simulations

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Recently Published Articles

  1. Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers

    Changwoon Jang, Timothy W. Sirk, Jan W. Andzelm and Cameron F. Abrams

    Article first published online: 29 JAN 2015 | DOI: 10.1002/mats.201400094

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    MD simulations with ad-hoc cross-linking algorithms have been used to generate molecular models of fully cross-linked epoxy materials. Two such algorithms are compared, and it is shown that glassy-state thermal and mechanical properties were not significantly influenced by the algorithm choice. This result notwithstanding, it is shown that the two algorithms result in very different network isomers, pointing toward a possible experimental method of structure validation in future work.

  2. Step-Growth Polymerized Systems of General Type “AfiBgi”: Generating Functions and Recurrences to Compute the MSD

    L. Tom Hillegers and Johan J. M. Slot

    Article first published online: 29 JAN 2015 | DOI: 10.1002/mats.201400091

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    From the recipe straight to the MSD. For step-growth polymerized systems of general type “AfiBgi”, a computer algebra method is presented that leads via a few transformation steps from the recipe to the MSD.

  3. Modeling of Catalyzed Chain Growth (CCG) Polymerization of Styrene-d8 using Cp*2ZrCl2 and Dibenzylmagnesium

    Sebastian Primpke and Philipp Vana

    Article first published online: 23 JAN 2015 | DOI: 10.1002/mats.201400087

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    A kinetic scheme describing Catalytic Chain Growth (CCG) polymerization was developed and implemented into the computer program PREDICI, by which experimental concentration versus time traces of the participating individual species obtained from online NMR spectroscopy as well as full molecular weight distributions could successfully be modeled. The method was demonstrated on the CCG of styrene-d8 in toluene-d8 using Cp*2ZrCl2 as the catalyst precursor and dibenzyl magnesium as the transfer agent.

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  5. A Quantum Mechanical Study on the Propagation Kinetics of N-methylacrylamide: Comparison With N,N-Dimethylacrylamide in Free Radical Polymerization

    Gülru Kayık and Nurcan Ş. Tüzün

    Article first published online: 13 JAN 2015 | DOI: 10.1002/mats.201400096

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    Propagation kinetics in free radical polymerization of N,N-dimethylacrylamide and N-methylacrylamide is modeled with quantum chemical calculations at dimeric model stage. The propagation rate constant ratio of these monomers is calculated with various density functionals. Calculations shed light on the electronic and steric effects and hydrogen bonding interactions within the reactive species that co-play a role in determining the favorable modes of additions.