Nonequilibrium Trajectory Sampling (NETS): A New Unrestricted Trajectory Sampling Method

Master's Thesis


In this thesis, a new method that constructs the free energy profile of systems in equilibrium and in nonequilibrium, that is, under a gradient of either pressure, temperature, or chemical potential, was developed. This method is based on tracking the initial and final positions of unrestricted trajectories that are launched in short simulations. This tracking populates a transition matrix, where each matrix entry corresponds to predetermined states defined in the initial step of the method. The steady-state probability distribution of the system and, consequently, its free energy curve are obtained from the eigenvector corresponding to the main eigenvalue of the transition matrix. We see this method being applied potentially in research to discovery new materials, specially for the design of nanofiltration membranes.


Attribute NameValues
Author Pedro Henrique Amorim Valenca
Contributor Jonathan K. Whitmer, Research Director
Degree Level Master's Thesis
Degree Discipline Chemical and Biomolecular Engineering
Degree Name Master of Science
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Defense Date
  • 2021-11-05

Submission Date 2021-11-18
  • Nonequilibrium advanced sampling methods, unrestricted, free energy, unbiased sampling

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Content License
  • All rights reserved

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