eprintid: 10199820
rev_number: 10
eprint_status: archive
userid: 699
dir: disk0/10/19/98/20
datestamp: 2024-11-08 12:19:40
lastmod: 2024-11-08 12:19:40
status_changed: 2024-11-08 12:19:40
type: article
metadata_visibility: show
sword_depositor: 699
creators_name: Feng, Muye
creators_name: Wang, Yi
creators_name: Hou, Dingyu
creators_name: Li, Heping
creators_name: Luo, Kai H
creators_name: Xu, Xuefei
title: Atomistic insights into two-stage combustion of a single boron nanoparticle via reactive molecular dynamics
ispublished: pub
divisions: UCL
divisions: B04
divisions: F45
keywords: Boron nanoparticle; Two-stage combustion; 
Molecular dynamics; 
Reactive force field
note: Copyright © 2024 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
abstract: Boron (B) is a promising energetic additive for high-energy fuels, but its poor ignition and combustion characteristics limit its application in practical systems. The nano-sized B could alleviate these problems to a large extent. In this study, a reactive molecular dynamics simulation method is employed to investigate the fundamental combustion mechanisms of a single B nanoparticle (BNP). The experimentally observed two-stage combustion is reproduced. Moreover, the first stage is further divided into the pre-heating stage and the fast evaporation stage. The second stage is dominated by the B core combustion, during which a dynamic equilibrium of the interfacial layer and the oxide/evaporation layer is reached and drives the reaction. The diffusion mechanism of the BNP combustion is revealed. The evaporation of oxides and diffusion of ambient oxygen species into the oxide/evaporation layer proceed simultaneously during the fast evaporation stage. No ambient oxygen species diffuse into the B core but the diffusion of the core B atoms into the oxide/evaporation layer occurs throughout the simulation. Additionally, the diffusion of the core B atoms is enhanced with the rising temperature. Consistent with experimental results, BO2 is found to be a dominant intermediate species during the combustion. Furthermore, our new finding is that B3O4 is also an important intermediate, which bridges the conversion of larger BxOy species to the main combustion product B2O3. The new atomistic insights obtained from the present research could potentially benefit the design and practical application of nano-sized B as additives for high-energy fuels.
date: 2024-11-01
date_type: published
publisher: ELSEVIER SCI LTD
official_url: http://dx.doi.org/10.1016/j.fuel.2024.132628
oa_status: green
full_text_type: pub
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_id: 2303632
doi: 10.1016/j.fuel.2024.132628
lyricists_name: Luo, Kai
lyricists_id: KLUOX54
actors_name: Luo, Kai
actors_id: KLUOX54
actors_role: owner
funding_acknowledgements: 52106164 [National Natural Science Foundation of China]; EP/T015233/1 [UK Engineering and Physical Sciences Research Council]; EP/X035875/1 [UK Engineering and Physical Sciences Research Council]; [Computational Science Centre for Research Communities, through UKCOMES]
full_text_status: public
publication: Fuel
volume: 375
article_number: 132628
pages: 7
issn: 0016-2361
citation:        Feng, Muye;    Wang, Yi;    Hou, Dingyu;    Li, Heping;    Luo, Kai H;    Xu, Xuefei;      (2024)    Atomistic insights into two-stage combustion of a single boron nanoparticle via reactive molecular dynamics.                   Fuel , 375     , Article 132628.  10.1016/j.fuel.2024.132628 <https://doi.org/10.1016/j.fuel.2024.132628>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/10199820/2/Luo%202024%20Fuel%20boron.pdf