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
POTENTIALS
CHEMICAL ENGINEERING SCIENCE12TH INTERNATIONAL SYMP ON CHEMICAL REACTION ENGINEERING : CHEMICAL REACTION ENGINEERING TODAY ( ISCRE 12 )
Spray
ITALY
EVAPORATION
AB-INITIO
TURIN
Combustion chemistry
NTE M
NUMERICAL SIMULATIONS
PHASE-EQUILIBRIA
JUN 28-JUL 01
UNITED-ATOM DESCRIPTION
1992
Evaporation
V47
VAPORIZATION MODEL
P2629
1992
TRANSFERABLE
REACTION-MECHANISMS
Molecular dynamics
COMPUTER-SIMULATION
HYDROGEN ABSTRACTION REACTIONS
Author
H. Yanagihara
Toyota Motor Europe
I. Stankovic
University of Belgrade
Toyota Motor Europe
Fredrik Blomgren
Chemical Biology
Arne Rosen
University of Gothenburg
I. Sakata
Toyota Motor Europe
Combustion and Flame
0010-2180 (ISSN) 15562921 (eISSN)
Vol. 161 2 541-550Subject Categories
Chemical Sciences
DOI
10.1016/j.combustflame.2013.09.002