Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen

Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen

This paper presents a United Atom (UA) force field for simulating hydrocarbon molecules in bituminous materials, integrating explicit hydrogens into beads with their parent atom. This method simplifies all-atom molecular models, significantly accelerating Molecular Dynamics (MD) simulations of bitum...

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Bibliographic Details
Main Authors: Eli I. Assaf, Xueyan Liu, Peng Lin, Sandra Erkens
Format: Article
Language:English
Published: Elsevier 2024-04-01
Series:Materials & Design
Subjects:
Coarse-graining
Force field
Force-matching
Molecular dynamics
Morphology
Bitumen
Online Access:http://www.sciencedirect.com/science/article/pii/S026412752400203X

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http://www.sciencedirect.com/science/article/pii/S026412752400203X

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