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A molecular dynamics simulation investigation of fuel droplet in evolving ambient conditions

Journal article
Authors H. Yanagihara
I. Stankovic
Fredrik Blomgren
Arne Rosén
I. Sakata
Published in Combustion and Flame
Volume 161
Issue 2
Pages 541-550
ISSN 0010-2180
Publication year 2014
Published at Department of Physics (GU)
Pages 541-550
Language en
Links dx.doi.org/10.1016/j.combustflame.2...
Keywords Spray, Evaporation, Combustion chemistry, Molecular dynamics, UNITED-ATOM DESCRIPTION, HYDROGEN ABSTRACTION REACTIONS, TRANSFERABLE, POTENTIALS, PHASE-EQUILIBRIA, NUMERICAL SIMULATIONS, COMPUTER-SIMULATION, REACTION-MECHANISMS, VAPORIZATION MODEL, AB-INITIO, EVAPORATION, NTE M, 1992, CHEMICAL ENGINEERING SCIENCE12TH INTERNATIONAL SYMP ON CHEMICAL REACTION ENGINEERING : CHEMICAL REACTION ENGINEERING TODAY ( ISCRE 12 ), JUN 28-JUL 01, 1992, TURIN, ITALY, V47, P2629
Subject categories Chemical Sciences

Abstract

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

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