A molecular dynamics simulation investigation of fuel droplet in evolving ambient conditions
Artikel i vetenskaplig tidskrift, 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

TRANSFERABLE

NUMERICAL SIMULATIONS

VAPORIZATION MODEL

REACTION-MECHANISMS

CHEMICAL ENGINEERING SCIENCE12TH INTERNATIONAL SYMP ON CHEMICAL REACTION ENGINEERING : CHEMICAL REACTION ENGINEERING TODAY ( ISCRE 12 )

COMPUTER-SIMULATION

Molecular dynamics

AB-INITIO

1992

P2629

V47

JUN 28-JUL 01

TURIN

Combustion chemistry

NTE M

ITALY

Evaporation

EVAPORATION

POTENTIALS

UNITED-ATOM DESCRIPTION

PHASE-EQUILIBRIA

Spray

HYDROGEN ABSTRACTION REACTIONS

1992

Författare

H. Yanagihara

I. Stankovic

Fredrik Blomgren

Arne Rosen

Göteborgs universitet

I. Sakata

Combustion and Flame

0010-2180 (ISSN)

Vol. 161 2 541-550

Ämneskategorier

Kemi

DOI

10.1016/j.combustflame.2013.09.002

Mer information

Skapat

2017-10-10