[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Q Mao, M Feng, XZ Jiang, Y Ren, KH Luo… - Progress in Energy and …, 2023 - Elsevier
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Enhancing Photocatalytic Properties of TiO2 Photocatalyst and Heterojunctions: A Comprehensive Review of the Impact of Biphasic Systems in Aerogels and …

LK Tinoco Navarro, C Jaroslav - Gels, 2023 - mdpi.com
This review provides a detailed exploration of titanium dioxide (TiO2) photocatalysts,
emphasizing structural phases, heterophase junctions, and their impact on efficiency. Key …

Synthesis of metal oxide nanoparticles in flame sprays: review on process technology, modeling, and diagnostics

F Meierhofer, U Fritsching - Energy & Fuels, 2021 - ACS Publications
The gas synthesis of nanoparticles has gained major interest by different industries and
research groups for the development of new materials and their subsequent implementation …

Sintering of AlSi10Mg particles in direct metal laser sintering process: a molecular dynamics simulation study

J Nandy, N Yedla, P Gupta, H Sarangi… - Materials Chemistry and …, 2019 - Elsevier
The consolidation of metal powders having nano-sized particles in direct metal laser
sintering process has a profound effect on the crystal structure, mechanical, and physical …

Heating-Induced Transformation of Anatase TiO2 Nanorods into Rock-Salt TiO Nanoparticles: Implications for Photocatalytic and Gas-Sensing Applications

X Chen, SN Hosseini, MA van Huis - ACS applied nano materials, 2022 - ACS Publications
Anatase TiO2 nanocrystals (NCs) play a vital role in photocatalytic applications due to their
high catalytic activity and in gas-sensing applications due to their high chemical sensitivity …

[HTML][HTML] Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation

YR Zhang, ACT van Duin, KH Luo - Fuel, 2018 - Elsevier
Aluminum nanoparticles are an effective and economical additive for producing energetic
fuels. In the present study, the state of the art ReaxFF molecular dynamics (MD) simulation …

Polymorphism of nanocrystalline TiO 2 prepared in a stagnation flame: formation of the TiO 2-II phase

MY Manuputty, JAH Dreyer, Y Sheng, EJ Bringley… - Chemical …, 2019 - pubs.rsc.org
A metastable “high-pressure” phase known as α-PbO2-type TiO2 or TiO2-II is prepared via a
single-step synthesis using a laminar premixed stagnation flame. Three other TiO2 …

Mini review on gas-phase synthesis for energy nanomaterials

H Zhang, H Zhou, Y Wang, S Li, P Biswas - Energy & Fuels, 2020 - ACS Publications
Gas-phase routes have emerged as a promising method for synthesizing functional
nanomaterials. A review of the state-of-the-art on aerosol reactors, such as flame aerosol …

SLM printing of cermet powders: Inhomogeneity from atomic scale to microstructure

M Xing, H Wang, Z Zhao, Y Zhang, H Lou, C Liu… - Ceramics …, 2022 - Elsevier
It is very challenging for 3D printing based on the selective laser melting (SLM) technology
to obtain cermet bulk materials with high density and homogeneous microstructures. In this …

Nonequilibrium Synthesis of TiO2 Nanoparticle “Building Blocks” for Crystal Growth by Sequential Attachment in Pulsed Laser Deposition

M Mahjouri-Samani, M Tian, AA Puretzky, M Chi… - Nano …, 2017 - ACS Publications
Nonequilibrium growth pathways for crystalline nanostructures with metastable phases are
demonstrated through the gas-phase formation, attachment, and crystallization of ultrasmall …