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Non-equilibrium Trajectory Sampling (NETS) method for generating free-energy landscapes and steady-state
Mohsen Farshad1, Akwasi Nana Prempeh Ansah-Antwi1, Pedro H Amorim Valença1
1Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA.
The Journal of Chemical Physics
|December 10, 2025
Summary
This study introduces a new method to calculate free-energy profiles and steady-state distributions using short simulations. This approach aids in understanding complex material and engineering processes.
Area of Science:
- Computational Chemistry
- Materials Science
- Chemical Engineering
Background:
- Calculating free-energy profiles is crucial for understanding molecular processes.
- Existing methods often require equilibrium simulations or prior knowledge of the system.
Purpose of the Study:
- To develop a novel, versatile method for constructing free-energy profiles and steady-state distributions.
- To enable analysis from both equilibrium and non-equilibrium simulation trajectories.
- To provide insights into rate-limiting configurations for various applications.
Main Methods:
- Utilizes a swarm of short simulations with varying initial conditions.
- Tracks final states to construct a transition matrix.
- Employs the primary eigenvector of the transition matrix to determine steady-state distributions and free energy profiles.
Main Results:
- Successfully generated free-energy profiles for a one-dimensional barrier potential.
- Accurately captured particle distribution under a temperature gradient (thermophoresis).
- Demonstrated the method's effectiveness without prior knowledge of the free energy landscape.
Conclusions:
- The novel method provides an efficient way to determine free energy profiles and steady-state distributions.
- Applicable to diverse fields including transport processes, complexation, and adsorption.
- Offers potential for advancements in materials and engineering applications.
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