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Updated: May 10, 2026

Finite Element Modelling of a Cellular Electric Microenvironment

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

Constant-force approach to discontinuous potentials.

Pedro Orea¹, Gerardo Odriozola

¹Programa de Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas 152, 07730 México D.F., Mexico.

The Journal of Chemical Physics

|June 14, 2013

Summary

This summary is machine-generated.

We introduce a constant repulsive force method to simulate hard-core systems using molecular dynamics. This approach accurately predicts thermodynamic properties like vapor-liquid coexistence and surface tension.

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Area of Science:

Thermodynamics
Computational Physics
Materials Science

Background:

Standard molecular dynamics simulations struggle to accurately model hard-core systems due to discontinuous potentials.
Accurate simulation of hard-core systems is crucial for understanding material properties.

Purpose of the Study:

To develop a novel method for simulating thermodynamical properties of hard-core systems using molecular dynamics.
To replace discontinuous pair potentials with a continuous, repulsive constant-force function.

Main Methods:

A repulsive constant-force method was implemented, replacing the discontinuity of pair potentials with a linear function.
The method was tested on a triangle potential of short range.
Replica exchange molecular dynamics (REMD) simulations were performed and compared with discontinuous potentials and replica exchange Monte Carlo (REMC).

Main Results:

The proposed method successfully models quasi-hard-core behavior.
Remarkable agreement was found between the constant-force method and discontinuous potentials for vapor-liquid coexistence densities.
The surface tension results also showed excellent agreement.

Conclusions:

The repulsive constant-force method is a viable and accurate approach for simulating thermodynamical properties of hard-core systems.
This method offers a practical alternative for standard molecular dynamics simulations of such systems.