Related Experiment Video
Updated: Aug 14, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids
Simon Trebst1, Emanuel Gull, Matthias Troyer
1Computational Laboratory, Eidgenössische Technische Hochschule Zürich, CH-8093 Zürich, Switzerland. trebst@kitp.ucsb.edu
Abstract:
We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by sampling an optimized histogram in radial coordinates that shifts statistical weight towards the entropic barriers between the shells of the liquid. Interstitial states in the vicinity of these barriers are identified with unprecedented accuracy by sharp signatures in the quickly converging histogram and measurements of the local diffusivity. The radial distribution function and potential of mean force are calculated to high precision.
Related Concept Videos
Accelerating Fluids
The motion of the liquid within this infinitesimal cylinder is considered to obtain the pressure difference. Three vertical forces act on this liquid:
Newtonian Fluid: Problem Solving
A velocity gradient forms within the fluid when a Newtonian fluid is placed between two parallel plates, with...
Dimensionless Groups in Fluid Mechanics
Viscosity of Fluid
Molecular Comparison of Gases, Liquids, and Solids
Equilibrium Conditions for a Particle
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...

