A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties, such as the energies of interaction and the forma...
Main Authors: | Dáire O’Carroll, Niall J. English |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-01-01
|
Series: | Applied Sciences |
Subjects: | |
Online Access: | https://www.mdpi.com/2076-3417/12/2/780 |
Similar Items
-
Multi-Theory Comparisons of Molecular Simulation Approaches to TiO<sub>2</sub>/H<sub>2</sub>O Interfacial Systems
by: Dáire O’Carroll, et al.
Published: (2023-07-01) -
Self-Diffusion of Individual Adsorbed Water Molecules at Rutile (110) and Anatase (101) TiO<sub>2</sub> Interfaces from Molecular Dynamics
by: Stephanie J. Boyd, et al.
Published: (2022-03-01) -
Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces
by: Niall J. English
Published: (2015-12-01) -
The Potential of Molecular Electrocatalysis for Ammonia‐to‐Dinitrogen Conversion
by: Dr. Nikolaos Kostopoulos, et al.
Published: (2024-02-01) -
Electronic and Structural Properties of Core-Shell Amino-Silica Nanoparticles: DFT And SCC-DFTB Calculation
by: Fatemeh Houshmand, et al.
Published: (2023-08-01)