A molecular dynamics simulation investigation of fuel droplet in evolving ambient conditions
Journal article, 2014
Molecular dynamics simulations are applied to model fuel droplet surrounded by air in a spatially and temporally evolving environment. A numerical procedure is developed to include chemical reactions into molecular dynamics. The model reaction is chosen to allow investigation of the position of chemical reactions (gas phase, surface, liquid phase) and the behavior of typical products (alcohols and aldehydes). A liquid droplet at molecular scale is seen as a network of fuel molecules interacting with oxygen, nitrogen, and products of chemical fuel breakdown. A molecule is evaporating when it loosens from the network and diffuses into the air. Naturally, fuel molecules from the gas phase, oxygen and nitrogen molecules can also be adsorbed in the reverse process into the liquid phase. Thus, in the presented simulations the time and length scales of transport processes - oxygen adsorption, diffusion, and fuel evaporation are directly determined by molecular level processes and not by model constants. In addition, using ab initio calculations it is proven that the reaction barriers in liquid and gas phases are similar. (C) 2013 The Combustion Institute. Published by Elsevier Inc. All rights reserved. RAMZON B, 1989, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, V32, P1605
HYDROGEN ABSTRACTION REACTIONS
TURIN
COMPUTER-SIMULATION
POTENTIALS
Molecular dynamics
Combustion chemistry
V47
Spray
Evaporation
NUMERICAL SIMULATIONS
ITALY
UNITED-ATOM DESCRIPTION
REACTION-MECHANISMS
JUN 28-JUL 01
CHEMICAL ENGINEERING SCIENCE12TH INTERNATIONAL SYMP ON CHEMICAL REACTION ENGINEERING : CHEMICAL REACTION ENGINEERING TODAY ( ISCRE 12 )
EVAPORATION
1992
1992
P2629
NTE M
TRANSFERABLE
VAPORIZATION MODEL
AB-INITIO
PHASE-EQUILIBRIA
Author
H. Yanagihara
Toyota Group
I. Stankovic
Toyota Group
University of Belgrade
Fredrik Blomgren
Chemical Biology
Arne Rosen
University of Gothenburg
I. Sakata
Toyota Group
Combustion and Flame
0010-2180 (ISSN) 15562921 (eISSN)
Vol. 161 2 541-550Subject Categories (SSIF 2011)
Chemical Sciences
DOI
10.1016/j.combustflame.2013.09.002