[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
A review of terminology used to describe soot formation and evolution under combustion and pyrolytic conditions
This review presents a glossary and review of terminology used to describe the chemical
and physical processes involved in soot formation and evolution and is intended to aid in …
and physical processes involved in soot formation and evolution and is intended to aid in …
The coalescence of incipient soot clusters
Reactive molecular dynamics (MD) simulations are employed to investigate the coalescence
of incipient soot clusters. Initially, one thousand acetylene molecules collide and react with …
of incipient soot clusters. Initially, one thousand acetylene molecules collide and react with …
Understanding soot formation: A comprehensive analysis using reactive models in Inverse Non-Premixed Flames
Soot particles produced during the combustion of hydrocarbon fuels pose significant health
and environmental risks while also holding potential for various industrial applications …
and environmental risks while also holding potential for various industrial applications …
Interplay of shell evolution and oxidation depth on the ignition and combustion behavior of aluminum nanoparticles
Y Lu, L Ye, F Wang, L Zhang, Y Bi, H Cong, M Bi - Fuel, 2023 - Elsevier
Shell morphology and oxidation depth can significantly affect the combustion effectiveness
of aluminum nanoparticles (ANPs). This study presents an approach to dynamically detect …
of aluminum nanoparticles (ANPs). This study presents an approach to dynamically detect …
On the reactive coagulation of incipient soot nanoparticles
In this work, we studied the coagulation process of two PAH clusters with diameter∼ 2 nm
using reactive molecular dynamics (MD) simulations. To describe the coagulation process …
using reactive molecular dynamics (MD) simulations. To describe the coagulation process …
Experimental coalescence characteristic time of carbon nanoparticle produced from ethylene or benzene pyrolysis
Y Matsukawa, K Dewa, K Era, T Aoki, H Aoki - … Engineering Research and …, 2023 - Elsevier
The coalescence behavior of soot and carbon black has not been so much discussed. The
coalescence rate was obtained from the previous experimental results which measured the …
coalescence rate was obtained from the previous experimental results which measured the …
Molecular dynamics study on the condensation of PAH molecules on quasi soot surfaces
In this paper, the condensation efficiency of polycyclic aromatic hydrocarbon (PAH)
molecules up to coronene, from 500 to 2000 K, is calculated based on hundreds of collisions …
molecules up to coronene, from 500 to 2000 K, is calculated based on hundreds of collisions …
Stochastic population balance methods for detailed modelling of flame-made aerosol particles
Particle formation and growth by chemical reactions and physical processes has
implications spanning properties of industrial chemicals, human health, and environmental …
implications spanning properties of industrial chemicals, human health, and environmental …
Numerical investigation of the coalescence behavior of carbon nanoparticle based on the cluster-cluster aggregation model considering the experimental …
Y Matsukawa, K Dewa, Y Saito, Y Matsushita… - Chemical Engineering …, 2024 - Elsevier
The coalescence behavior of carbon nanoparticle, such as soot and carbon black, has not
been so much discussed. This study delves into the intricate behavior of nanoparticle …
been so much discussed. This study delves into the intricate behavior of nanoparticle …