Fundamentals and methods
Long-time dynamics and temporal coarse-graining
Glass relaxation and aging unfold over times far beyond the reach of direct molecular dynamics. Transition-state-theory and network-based frameworks coarse-grain the dynamics in time, replacing the atomistic trajectory by transitions between a network of states.
Publications
Publications related to this direction, newest first; key papers are tagged. The complete list is on the Publications page.
2023
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Network dynamics: a computational framework for the simulation of the glassy state Key paper
Molecular Systems Design & Engineering, 8, 1013-1029 · doi:10.1039/d2me00256f
2021
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Structural Transitions in Glassy Atactic Polystyrene Using Transition-State Theory
The Journal of Physical Chemistry B, 125, 7273-7289 · doi:10.1021/acs.jpcb.1c02618
2019
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Network Topology of the States Probed by a Glassy Polymer during Physical Aging Key paper
Macromolecular Theory and Simulations, 28 · doi:10.1002/mats.201900036
All research directions
Fundamentals and methods