What is it about?
The paper is about an intriguing approach to a classical problem: predicting the path and speed of a process from information about the energy of the process steps. The approach separates the problem into two independent components. The first calculates an energy landscape, and the second uses an equation of motion in a thermodynamic state space to predict the path and rate. The approach is demonstrated with a computational simulation that predicts polymer chain folding during heating and cooling.
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Why is it important?
The work combines thermodynamics and kinetics in a mathematically rigorous, self-consistent framework. It does not assume any underlying kinetic mechanisms, transport laws, or local-equilibrium. Since the framework is free of many common assumptions, it is general and has wide-ranging applications to the study of time-dependent behavior in non-equilibrium materials.
Perspectives
The co-authors and I have been experimenting for several years with the SEAQT framework, and this paper represents our first attempt to apply it to polymer/protein folding. It was satisfying to see how flexible the approach is and what it can reveal about non-equilibrium properties.
William Reynolds
Virginia Polytechnic Institute and State University
Read the Original
This page is a summary of: Predicting non-equilibrium folding behavior of polymer chains using the steepest-entropy-ascent quantum thermodynamic framework, The Journal of Chemical Physics, March 2023, American Institute of Physics,
DOI: 10.1063/5.0137444.
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