Molecular Dynamics Simulations for Initial Formation Process of Polycyclic Aromatic Hydrocarbons in n-Hexane and Cyclohexane Combustion

2021 ◽  
pp. 111225
Author(s):  
Hirotoshi Hirai Toyota
Keyword(s):  
Molecular Dynamics ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Molecular Dynamics Simulations ◽  
Aromatic Hydrocarbons ◽  
Formation Process ◽  
Initial Formation ◽  
Polycyclic Aromatic ◽  
Dynamics Simulations

scholarly journals Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations

2019 ◽  
Vol 21 (19) ◽  
pp. 9865-9875 ◽  
Author(s):  
Sharmin Shabnam ◽  
Qian Mao ◽  
Adri C. T. van Duin ◽  
K. H. Luo
Keyword(s):  
Molecular Dynamics ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Molecular Dynamics Simulations ◽  
Aromatic Hydrocarbons ◽  
Md Simulations ◽  
Soot Particles ◽  
Nickel Clusters ◽  
Polycyclic Aromatic ◽  
Dynamics Simulations

Effect of nickel clusters on the formation of incipient soot from PAH precursors via ReaxFF-MD simulations.

scholarly journals Microstructure formation and macroscopic dynamics of ferrofluid emulsion in rotating magnetic field

2018 ◽  
Vol 185 ◽  
pp. 09004 ◽  
Author(s):  
Anastasia Kolesnikova ◽  
Arthur Zakinyan ◽  
Yuri Dikansky
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
Field Strength ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Formation Process ◽  
Rotating Magnetic Field ◽  
Microstructure Formation ◽  
Water Emulsion ◽  
Dynamics Simulations

The ferrofluid-in-water emulsion has been produced and studied. The microstructure formation in a flat layer of such emulsion under the action of in-plane rotating magnetic field has been observed. Several microstructure types have been found such as chain-like aggregates, disc-like clusters, branching and space-occupying structures. The time evolution of the formation process has been analysed. The revealed microstructures have been computationally investigated by molecular dynamics simulations. The microstructure dynamics in ferrofluid emulsions manifests itself in macroscopic mechanical effects. We analysed the appearance of macroscopic torque on a ferrofluid emulsion sample in a rotating magnetic field. The value of the torque has been measured as a function of magnetic field strength and frequency.

scholarly journals Dimers of polycyclic aromatic hydrocarbons: the missing pieces in the soot formation process

2019 ◽  
Vol 21 (16) ◽  
pp. 8282-8294 ◽  
Author(s):  
X. Mercier ◽  
O. Carrivain ◽  
C. Irimiea ◽  
A. Faccinetto ◽  
E. Therssen
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Experimental Evidence ◽  
Aromatic Hydrocarbons ◽  
Diffusion Flame ◽  
Formation Process ◽  
Soot Formation ◽  
Laminar Diffusion Flame ◽  
Laminar Diffusion ◽  
Polycyclic Aromatic

Experimental evidence supporting the existence of PAH dimers in the proximity of the soot nucleation region of a methane laminar diffusion flame.

Sign in / Sign up

Export Citation Format

Share Document