Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations

ACS Nano ◽  
2017 ◽  
Vol 11 (4) ◽  
pp. 3585-3596 ◽  
Author(s):  
Song Liu ◽  
Adri C. T. van Duin ◽  
Diana M. van Duin ◽  
Bin Liu ◽  
James H. Edgar
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Catalytic Effect of Ti or Pt in a Hexagonal Boron Nitride Surface for Capturing CO2

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 662
Author(s):  
J. M. Ramirez-de-Arellano ◽  
A. Fransuani Jiménez G. ◽  
L. F. Magaña
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Atmospheric Pressure ◽  
Catalytic Effect ◽  
Hexagonal Boron Nitride ◽  
The Other ◽  
Adsorption Of Co2 ◽  
Dynamics Simulations

We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO2. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO2 molecule. We allowed the Ti and Pt atoms to interact separately, with either a B-vacancy or an N-vacancy. Both Ti and Pt ended chemisorbed on the surface. The system hBN + Ti always chemisorbed the CO2 molecule. This chemisorption happens in two possible ways. One is without dissociation, and in the other, the molecule breaks in CO and O. However, in the case of the Pt atom as dopant, the resulting system repels the CO2 molecule.

ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets

2021 ◽  
Author(s):  
Akarsh Verma ◽  
Weiwei Zhang ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Hexagonal Boron Nitride ◽  
Water Molecules ◽  
Reactive Force ◽  
Reactive Molecular Dynamics ◽  
Effect Of Water ◽  
Dynamics Simulations

In this work, the authors have developed a reactive force field (ReaxFF) and performed molecular dynamics simulations to investigate the effect of water molecules on the interfacial interactions with vacancy defective hexagonal boron nitride (h-BN) nanosheets.

Controlling nanoflake motion using stiffness gradients on hexagonal boron nitride

RSC Advances ◽  
2016 ◽  
Vol 6 (56) ◽  
pp. 51205-51210 ◽  
Author(s):  
Matthew Becton ◽  
Xianqiao Wang
Keyword(s):  
Energy Source ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Hexagonal Boron Nitride ◽  
External Energy ◽  
External Energy Source ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to investigate the possibility of generating motion from stiffness gradients with no external energy source.

scholarly journals Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

Nanoscale ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 5607-5616 ◽  
Author(s):  
Song Liu ◽  
Jeffrey Comer ◽  
Adri C. T. van Duin ◽  
Diana M. van Duin ◽  
Bin Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Domain Structure ◽  
Hexagonal Boron Nitride ◽  
Nucleation And Growth ◽  
Functional Material ◽  
Nickel Substrates ◽  
Dynamics Simulations

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material.

Exploring the structure–property relationship of three-dimensional hexagonal boron nitride aerogels with gyroid surfaces

Nanoscale ◽  
2020 ◽  
Vol 12 (18) ◽  
pp. 10180-10188
Author(s):  
Yan Chen ◽  
Huasong Qin ◽  
Juzheng Song ◽  
Zeming Liu ◽  
Yilun Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Phase Field ◽  
Hexagonal Boron Nitride ◽  
Three Dimensional ◽  
Structure Property ◽  
Structure Property Relationship ◽  
Dynamics Simulations ◽  
Relationship Of

The mechanical and thermal behaviors of three-dimensional hexagonal boron nitride aerogels (hBNAGs) are studied using molecular dynamics simulations based on a binary phase-field crystal (PFC) model.

scholarly journals Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride

2018 ◽  
Vol 20 (38) ◽  
pp. 24602-24612 ◽  
Author(s):  
Haikuan Dong ◽  
Petri Hirvonen ◽  
Zheyong Fan ◽  
Tapio Ala-Nissila
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Heat Transport ◽  
Phase Field ◽  
Large Scale ◽  
Hexagonal Boron Nitride ◽  
Single Layer ◽  
Crystal Model ◽  
Dynamics Simulations

Unusual thermal transport in polycrystalline h-BN prepared by phase field crystal model is revealed by large-scale molecular dynamics simulations.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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