Related Experiment Video
Updated: Jul 26, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Superadiabatic dynamical density functional study of Brownian hard-spheres in time-dependent external potentials
S M Tschopp1, H D Vuijk2, J M Brader1
1Department of Physics, University of Fribourg, CH-1700 Fribourg, Switzerland.
Abstract:
Superadiabatic dynamical density functional theory (superadiabatic-DDFT), a first-principles approach based on inhomogeneous two-body correlation functions, is employed to investigate the response of interacting Brownian particles to time-dependent external driving. Predictions for the superadiabatic dynamics of the one-body density are made directly from the underlying interparticle interactions without the need for either adjustable fit parameters or simulation input. The external potentials we investigate have been chosen to probe distinct aspects of structural relaxation in dense, strongly interacting liquid states. Nonequilibrium density profiles predicted by the superadiabatic theory are compared with those obtained from both adiabatic DDFT and event-driven Brownian dynamics simulation. Our findings show that superadiabatic-DDFT accurately predicts the time-evolution of the one-body density.
More Related Videos
11:03An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
Thermodynamic Potentials
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Pressure and Volume in an Adiabatic Process
Van der Waals Interactions
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
Maxwell-Boltzmann Distribution: Problem Solving
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by