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Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume

We performed nanosecond timescale computer simulations of clusterization and agglomeration processes of boron nitride (BN) nanostructures in hot, high pressure gas, starting from eleven different atomic and molecular precursor systems containing boron, nitrogen and hydrogen at various temperatures f...

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Detalles Bibliográficos
Autores principales: Krstic, Predrag S., Han, Longtao, Irle, Stephan, Nakai, Hiromi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5939839/
https://www.ncbi.nlm.nih.gov/pubmed/29780513
http://dx.doi.org/10.1039/c8sc00667a
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author Krstic, Predrag S.
Han, Longtao
Irle, Stephan
Nakai, Hiromi
author_facet Krstic, Predrag S.
Han, Longtao
Irle, Stephan
Nakai, Hiromi
author_sort Krstic, Predrag S.
collection PubMed
description We performed nanosecond timescale computer simulations of clusterization and agglomeration processes of boron nitride (BN) nanostructures in hot, high pressure gas, starting from eleven different atomic and molecular precursor systems containing boron, nitrogen and hydrogen at various temperatures from 1500 to 6000 K. The synthesized BN nanostructures self-assemble in the form of cages, flakes, and tubes as well as amorphous structures. The simulations facilitate the analysis of chemical dynamics and we are able to predict the optimal conditions concerning temperature and chemical precursor composition for controlling the synthesis process in a high temperature gas volume, at high pressure. We identify the optimal precursor/temperature choices that lead to the nanostructures of highest quality with the highest rate of synthesis, using a novel parameter of the quality of the synthesis (PQS). Two distinct mechanisms of BN nanotube growth were found, neither of them based on the root-growth process. The simulations were performed using quantum-classical molecular dynamics (QCMD) based on the density-functional tight-binding (DFTB) quantum mechanics in conjunction with a divide-and-conquer (DC) linear scaling algorithm, as implemented in the DC-DFTB-K code, enabling the study of systems as large as 1300 atoms in canonical NVT ensembles for 1 ns time.
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spelling pubmed-59398392018-05-18 Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume Krstic, Predrag S. Han, Longtao Irle, Stephan Nakai, Hiromi Chem Sci Chemistry We performed nanosecond timescale computer simulations of clusterization and agglomeration processes of boron nitride (BN) nanostructures in hot, high pressure gas, starting from eleven different atomic and molecular precursor systems containing boron, nitrogen and hydrogen at various temperatures from 1500 to 6000 K. The synthesized BN nanostructures self-assemble in the form of cages, flakes, and tubes as well as amorphous structures. The simulations facilitate the analysis of chemical dynamics and we are able to predict the optimal conditions concerning temperature and chemical precursor composition for controlling the synthesis process in a high temperature gas volume, at high pressure. We identify the optimal precursor/temperature choices that lead to the nanostructures of highest quality with the highest rate of synthesis, using a novel parameter of the quality of the synthesis (PQS). Two distinct mechanisms of BN nanotube growth were found, neither of them based on the root-growth process. The simulations were performed using quantum-classical molecular dynamics (QCMD) based on the density-functional tight-binding (DFTB) quantum mechanics in conjunction with a divide-and-conquer (DC) linear scaling algorithm, as implemented in the DC-DFTB-K code, enabling the study of systems as large as 1300 atoms in canonical NVT ensembles for 1 ns time. Royal Society of Chemistry 2018-03-19 /pmc/articles/PMC5939839/ /pubmed/29780513 http://dx.doi.org/10.1039/c8sc00667a Text en This journal is © The Royal Society of Chemistry 2018 http://creativecommons.org/licenses/by/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0)
spellingShingle Chemistry
Krstic, Predrag S.
Han, Longtao
Irle, Stephan
Nakai, Hiromi
Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
title Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
title_full Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
title_fullStr Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
title_full_unstemmed Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
title_short Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
title_sort simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5939839/
https://www.ncbi.nlm.nih.gov/pubmed/29780513
http://dx.doi.org/10.1039/c8sc00667a
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