Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives
M Chen, W Li, H Zhang, M Liu, J Zhang, X Li… - Energy Advances, 2023 - pubs.rsc.org
Development of aviation and aerospace fuels requires deep insight into the pyrolysis and
combustion mechanisms. However, rapid and complex reactions during fuel combustion …
combustion mechanisms. However, rapid and complex reactions during fuel combustion …
Characterisation of pyrolysis kinetics and detailed gas species formations of engineering polymers via reactive molecular dynamics (ReaxFF)
One of the major limiting factors in fire modelling involving solid pyrolysis of polymer
materials is the fundamental understanding of thermal degradation process from solid fuel to …
materials is the fundamental understanding of thermal degradation process from solid fuel to …
Ammonia sensing performance of polyaniline-coated polyamide 6 nanofibers
Z Pang, E Yildirim, MA Pasquinelli, Q Wei - ACS omega, 2021 - ACS Publications
To understand the properties of polyaniline (PANI), aim gas, and the interaction between
them in PANI-based gas sensors and help us to design sensors with better properties, direct …
them in PANI-based gas sensors and help us to design sensors with better properties, direct …
Substituent effects on the thermal decomposition of phosphate esters on ferrous surfaces
Phosphate esters have a wide range of industrial applications, for example in tribology
where they are used as vapor phase lubricants and antiwear additives. An atomic-level …
where they are used as vapor phase lubricants and antiwear additives. An atomic-level …
Polycyclic aromatic hydrocarbon formation in a flame of the alkylated aromatic trimethylbenzene compared to those of the alkane dodecane
Over the last 50 years, several chemical mechanisms have been proposed to understand
the chemistry involved in the formation of Polycyclic Aromatic Hydrocarbons (PAHs) during …
the chemistry involved in the formation of Polycyclic Aromatic Hydrocarbons (PAHs) during …
Experimental and kinetic modeling study of α-methyl-naphthalene pyrolysis: Part I. Formation of monocyclic aromatics and small species
Abstract α-Methyl-naphthalene is a very important intermediate in fuel oxidation and a raw
material in industrial and scientific fields. Unraveling its detailed chemistry is important for its …
material in industrial and scientific fields. Unraveling its detailed chemistry is important for its …
Pyrolysis of vulcanized styrene-butadiene rubber via ReaxFF molecular dynamics simulation
Y Wang, S Yao, W Wang, C Qiu, J Zhang… - Chinese Journal of …, 2021 - Elsevier
Styrene-butadiene rubber (SBR) is widely used in tires in the automotive segment and
vulcanization using sulfur is a common process to enhance its mechanical properties …
vulcanization using sulfur is a common process to enhance its mechanical properties …
Multi-scale Fire Modelling of Combustible Building Materials
T Chen - 2022 - unsworks.unsw.edu.au
The utilisation of lightweight polymers in building materials has come under tremendous
scrutiny, driven by the numerous high-profile fire incidents (eg, Grenfell Tower UK, 2017) …
scrutiny, driven by the numerous high-profile fire incidents (eg, Grenfell Tower UK, 2017) …
Experimental and kinetic modeling study of a-methylnaphthalene pyrolysis: Part I. Formation of monocyclic aromatics and small species
Abstract a-Methyl-naphthalene is a very important intermediate in fuel oxidation and a raw
material in industrial and scientific fields. Unravelling its detailed chemistry is important for its …
material in industrial and scientific fields. Unravelling its detailed chemistry is important for its …