THERMAL SCIENCE

International Scientific Journal

Wu Wei

,

Tingyu Zhou

,

Lun Zhao

,

Lei Ddeng

,

Maozhao Xie

A MOLECULAR DYNAMICS INVESTIGATION ON FUEL VAPORIZATION AND MIXING CHARACTERISTICS UNDER SUB/SUPERCRITICAL CONDITIONS

ABSTRACT
Molecular dynamics simulation is performed to study the influence of environmental pressure on the mixing process. Based on the OPLS-AA full-atomic potential function, the gas-liquid-gas simulation box model is used to study the evaporation characteristics of n-heptane at different environmental conditions. The results show that compared with the subcritical environment, the nitrogen molecules in the supercritical condition can diffuse into the liquid phase region earlier, and the temperature of the liquid phase rise faster, and then a unified supercritical fluid could be formed. Based on the density profile, a gas-liquid-gas interface thickness is defined and the interface thickness is widened as the ambient pressure increase, resulting in the conventional subcritical evaporation transition turbulent mixing process.
KEYWORDS
molecular dynamics simulation, pressure effect, mixing layer, vaporization and mixing characteristics
PAPER SUBMITTED: 2021-02-01
PAPER REVISED: 2021-09-18
PAPER ACCEPTED: 2021-09-30
PUBLISHED ONLINE: 2021-12-04
DOI REFERENCE: https://doi.org/10.2298/TSCI210201335W
CITATION EXPORT: view in browser or download as text file
THERMAL SCIENCE YEAR 2022, VOLUME 26, ISSUE Issue 4, PAGES [3517 - 3527]
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A molecular dynamics investigation on fuel vaporization and mixing characteristics under sub/supercritical conditions

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