Properties of the intrinsic surface of liquid acetone, as seen from computer simulations

P. Jedlovszky, Balázs Jójárt, G. Horvai

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Molecular dynamics simulations of the liquid-vapour interface of acetone have been performed in the canonical (N, V, T) ensemble at 298 K with two different molecular models, belonging to the transferable potential for phase equilibria (TraPPE) and Chemistry at Harvard Molecular Mechanics 27 (CHARMM27) force fields, respectively. The first three molecular layers of the liquid phase beneath its surface have been identified by means of the identification of the truly interfacial molecules (ITIM) method. The results obtained reveal that the vicinity of the vapour phase affects only the first molecular layer of the liquid phase, and its effect vanishes in every respect already in the second molecular layer. The surface acetone molecules exhibit a dual orientational preference. In their dominant orientation, the molecules stay perpendicular to the macroscopic plane of the liquid surface, the CO bond lying almost parallel, whilst the line connecting the two CH3 groups staying almost perpendicular to this plane, declining only by about 5° from the perfectly parallel and perpendicular alignments, respectively. This finding is also in a clear accordance with results of some of the former experimental studies of this system. Besides the above orientation, another alignment is also found to be preferred, in particular, at the tips of the crests of the molecularly wavy liquid surface. In this orientation, the acetone molecule lays almost parallel with the surface plane, declining by about 10°from it, pointing the O atom slightly toward the liquid, whilst the two CH3 groups slightly toward the vapour phase.

Original languageEnglish
Pages (from-to)985-996
Number of pages12
JournalMolecular Physics
Volume113
Issue number9-10
DOIs
Publication statusPublished - May 19 2015

Fingerprint

Surface Properties
Acetone
Computer Simulation
acetone
computerized simulation
liquid surfaces
Computer simulation
Liquids
liquids
molecules
liquid phases
Molecules
Molecular Models
Vapors
alignment
Molecular Dynamics Simulation
Carbon Monoxide
vapor phases
Mechanics
liquid-vapor interfaces

Keywords

  • acetone
  • computer simulation
  • intrinsic surface
  • liquid-vapour interface
  • surface orientation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Biophysics
  • Molecular Biology

Cite this

Properties of the intrinsic surface of liquid acetone, as seen from computer simulations. / Jedlovszky, P.; Jójárt, Balázs; Horvai, G.

In: Molecular Physics, Vol. 113, No. 9-10, 19.05.2015, p. 985-996.

Research output: Contribution to journalArticle

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