2023
DOI: 10.1021/acs.jpcc.3c02270
|View full text |Cite
|
Sign up to set email alerts
|

Ab Initio-Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations

Abstract: We present a classical interatomic force field, silica-DDEC, to describe the interactions of amorphous and crystalline silica surfaces, parametrized using density functional theory-based charges. Charge schemes for silica surfaces were developed using the densityderived electrostatic and chemical (DDEC) method, which reproduces atomic charges of the periodic models as well as the electrostatic potential away from the atom sites. Lennard−Jones parameters were determined by requiring the correct description of (… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Year Published

2024
2024
2024
2024

Publication Types

Select...
3

Relationship

0
3

Authors

Journals

citations
Cited by 3 publications
references
References 82 publications
0
0
0
Order By: Relevance