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Fundamentals and methods

Potential energy landscape exploration

The slow dynamics of a glass is a sequence of jumps between minima of its potential energy surface. Methods are developed to locate these minima and the transitions connecting them, and to follow how a glassy polymer moves among them as it is deformed.

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

  • Structural Transitions in Glassy Atactic Polystyrene Using Transition-State Theory Key paper

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

    The Journal of Physical Chemistry B, 125, 7273-7289 · doi:10.1021/acs.jpcb.1c02618

2013

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

    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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