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Fundamentals and methods

Deformation thermodynamics

Deformation changes the free energy of a glass and the states it can visit. Free-energy calculations on deformed polymer glasses, and the identification of the microscopic carriers of plasticity, link the structural transitions seen in simulation to the thermodynamics of deformation.

Publications

Publications related to this direction, newest first; key papers are tagged. The complete list is on the Publications page.

2022

  • Response of Elementary Structural Transitions in Glassy Atactic Polystyrene to Temperature and Deformation

    G. G. Vogiatzis, L. C. V. Breemen, M. Hütter

    The Journal of Physical Chemistry B, 126, 7731-7744 · doi:10.1021/acs.jpcb.2c04199

2021

  • Microscopic Carriers of Plasticity in Glassy Polystyrene Key paper

    R. H. M. Mols, G. G. Vogiatzis, L. C. A. V. Breemen, M. Hütter

    Macromolecular Theory and Simulations, 30 · doi:10.1002/mats.202100021

2020

  • Free energy calculations by molecular simulations of deformed polymer glasses Key paper

    G. G. Vogiatzis, L. C. V. Breemen, D. N. Theodorou, M. Hütter

    Computer Physics Communications, 249, 107008 · doi:10.1016/j.cpc.2019.107008

2013

  • Tracking a glassy polymer on its energy landscape in the course of elastic deformation

    N. Lempesis, G. G. Vogiatzis, G. C. Boulougouris, L. C. V. Breemen, M. Hütter, D. N. Theodorou

    Molecular Physics, 111, 3430-3441 · doi:10.1080/00268976.2013.825018

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