Related Experiment Video
Updated: May 6, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Communication: Fine discretization of pair interactions and an approximate analytical strategy for predicting
Kyle B Hollingshead1, Avni Jain, Thomas M Truskett
1McKetta Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712, USA.
Abstract:
We study whether fine discretization (i.e., terracing) of continuous pair interactions, when used in combination with first-order mean-spherical approximation theory, can lead to a simple and general analytical strategy for predicting the equilibrium structure and thermodynamics of complex fluids. Specifically, we implement a version of this approach to predict how screened electrostatic repulsions, solute-mediated depletion attractions, or ramp-shaped repulsions modify the radial distribution function and the potential energy of reference hard-sphere fluids, and we compare the predictions to exact results from molecular simulations.
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
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
The first step is to identify all the chemical reactions involved, The...
Ionic Association
Noncovalent Attractions in Biomolecules
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Van der Waals Interactions
Reaction Mechanisms: The Steady-State Approximation
Complexation Equilibria: Overview
The equilibrium constant of the complexation reaction is represented as the formation constant...