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

Master's Thesis

Abstract

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.

Attributes

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
Banner Code
  • MSCHEG

Defense Date
  • 2021-11-05

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

Record Visibility Public
Content License
  • All rights reserved

Departments and Units
Catalog Record

Digital Object Identifier

doi:10.7274/tt44pk05z9k

This DOI is the best way to cite this master's thesis.

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