Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics study

2017 ◽  
Vol 147 (16) ◽  
pp. 164704 ◽  
Author(s):  
Abhijit Kayal ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Ab Initio ◽  
Hexagonal Boron Nitride ◽  
Orientational Order ◽  
Ab Initio Molecular Dynamics ◽  
Interfacial Water

scholarly journals Spontaneous liquid water dissociation on hybridised boron nitride and graphene atomic layers from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (19) ◽  
pp. 10710-10716 ◽  
Author(s):  
Benoît Grosjean ◽  
Anton Robert ◽  
Rodolphe Vuilleumier ◽  
Marie-Laure Bocquet
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Water Molecule ◽  
Ab Initio ◽  
Liquid Water ◽  
High Reactivity ◽  
Ab Initio Molecular Dynamics ◽  
Water Dissociation ◽  
Interfacial Water ◽  
Dynamics Simulations

By means of ab initio simulations we unveil the high reactivity of boron nitride–graphene planar heterostructure immersed in liquid water: an interfacial water molecule is found to spontaneously chemisorb and deprotonate at one composite border.

scholarly journals Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy

2018 ◽  
Vol 20 (18) ◽  
pp. 12979-12985 ◽  
Author(s):  
Tatsuhiko Ohto ◽  
Hirokazu Tada ◽  
Yuki Nagata
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Ab Initio ◽  
Hexagonal Boron Nitride ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Structure And Dynamics ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation ◽  
Dynamics Simulations

We simulate sum-frequency generation (SFG) spectra of isotopically diluted water at the water–graphene and water–hexagonal boron-nitride (hBN) sheet interfaces, using ab initio molecular dynamics simulations.

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

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