Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations.
atomistic
molecular dynamics
probe rheology
rheology
viscosity
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
15 Jun 2023
15 Jun 2023
Historique:
revised:
12
01
2023
received:
31
10
2022
accepted:
18
02
2023
medline:
12
3
2023
pubmed:
12
3
2023
entrez:
11
3
2023
Statut:
ppublish
Résumé
The probe rheology simulation technique is a technique for measuring the viscosity of a fluid by measuring the motion of an inserted probe particle. This approach has the benefit of greater potential accuracy at a lower computational cost than other conventional simulation techniques used for the calculation of mechanical properties, such as the Green-Kubo approach and nonequilibrium molecular dynamics simulations, and the potential to allow for sampling local variations of properties. This approach is implemented and demonstrated for atomistically detailed models. The viscosity of four different simple Newtonian liquids is calculated from both the Brownian motion (passive mode) and the forced motion (active mode) of an embedded probe particle. The probe particle is loosely modeled as a nano-sized diamond particle: a rough sphere cut out of an FCC lattice made of carbon atoms. The viscosities obtained from the motion of the probe particle are compared with those obtained from the periodic perturbation method, and good agreement between the two sets of values is observed once the probe-fluid interaction strength (i.e.,
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
1484-1492Informations de copyright
© 2023 Wiley Periodicals LLC.
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