Related Experiment Video
Updated: Sep 2, 2025

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction
Sergiy Markutsya1, Austin Haley1, Mark S Gordon2
1Department of Mechanical Engineering, University of Kentucky, Paducah, Kentucky 42001, United States.
Abstract:
Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based on force matching and the PDF-based coarse-graining method were used for accurate dynamics prediction. The iterative Boltzmann inversion (IBI) method was added for accurate structure representation. The approach is applied to bulk water, and the results show close reproduction of the CG structure when compared with the reference atomistic data. The combination of MS-CG and IBI methods facilitates the development of CG force fields at different temperatures based on a single MS-CG coarse-graining procedure. The dynamic properties of the CG water model closely match those obtained from the reference atomistic system. The general application of this approach to any existing coarse-graining methods is discussed.
More Related Videos
09:17Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
Published on: March 1, 2022
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
Typical Model Studies
Modeling and Similitude
Design Example: Creating a Hydraulic Model of a Dam Spillway
Newtonian Fluid: Problem Solving
A velocity gradient forms within the fluid when a Newtonian fluid is placed between two parallel plates, with...
The Fluid Mosaic Model
Fluid Mosaic Model