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Updated: Jun 8, 2026
11:03
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Information-theory-based solution of the inverse problem in classical statistical mechanics
Marco D'Alessandro1, Francesco Cilloco
1Institute for Complex Systems, Rome, Italy.
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|September 28, 2010
Summary
This study introduces a novel method to determine interaction potentials using radial distribution functions and inverse Monte Carlo simulations. The approach accurately extracts potentials for dense fluids with minimal computational cost.
Area of Science:
- Statistical Mechanics
- Computational Physics
- Information Theory
Background:
- Determining interatomic potentials is crucial for understanding fluid behavior.
- Existing methods can be computationally intensive or lack accuracy.
- Radial pair distribution functions provide insights into particle arrangements.
Purpose of the Study:
- To develop a procedure for deriving interaction potentials from radial pair distribution functions.
- To implement this procedure within an inverse Monte Carlo simulation framework.
- To assess the accuracy and efficiency of the proposed method.
Main Methods:
- Utilizing the maximum entropy principle from information theory.
- Integrating the method into an inverse Monte Carlo simulation scheme.
- Deriving the interaction potential as an asymptotic expression of transition probability.
Main Results:
- Successfully determined interaction potentials for high-density monoatomic fluids.
- Achieved accurate potential extraction.
- Demonstrated a modest computational effort required for the procedure.
Conclusions:
- The presented procedure offers an accurate and efficient way to determine interaction potentials.
- The method is particularly effective for high-density monoatomic fluids.
- This work contributes to advancing simulation techniques in statistical mechanics.
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