Open AccessSimulation of Forces between Humid Amorphous Silica Surfaces: A Comparison of Empirical Atomistic Force Fields
Author(s) -
Sabine Leroch,
Martin Wendland
Publication year - 2012
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/jp302428b
Subject(s) - economies of agglomeration , force field (fiction) , humidity , materials science , molecular dynamics , particle (ecology) , chemical physics , amorphous silica , transferability , adsorption , amorphous solid , nanotechnology , mechanics , chemical engineering , thermodynamics , chemistry , computational chemistry , physics , computer science , crystallography , engineering , geology , oceanography , logit , quantum mechanics , machine learning
Atmospheric humidity strongly influences the interactions between dry granular particles in process containers. To reduce the energy loss in industrial production processes caused by particle agglomeration, a basic understanding of the dependence of particle interactions on humidity is necessary. Hence, in this study, molecular dynamic simulations were carried out to calculate the adhesion between silica surfaces in the presence of adsorbed water. For a realistic description, the choice of force field is crucial. Because of their frequent use and transferability to biochemical systems, the Clay and CWCA force fields were investigated with respect to their ability to describe the water-silica interface in comparison to the more advanced Reax force field, ab initio calculations, and experiments.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom