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

• 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

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

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

POTENTIALS

Publikations- och innehållstyp

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