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
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Response of Elementary Structural Transitions in Glassy Atactic Polystyrene to Temperature and Deformation
The Journal of Physical Chemistry B, 126, 7731-7744 · doi:10.1021/acs.jpcb.2c04199
2021
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Microscopic Carriers of Plasticity in Glassy Polystyrene Key paper
Macromolecular Theory and Simulations, 30 · doi:10.1002/mats.202100021
2020
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Free energy calculations by molecular simulations of deformed polymer glasses Key paper
Computer Physics Communications, 249, 107008 · doi:10.1016/j.cpc.2019.107008
2013
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Tracking a glassy polymer on its energy landscape in the course of elastic deformation
Molecular Physics, 111, 3430-3441 · doi:10.1080/00268976.2013.825018
All research directions
Fundamentals and methods