Universität zu Köln

Braun, Stephan, Kalikmanov, Vitaly and Kraska, Thomas ORCID: 0000-0001-5098-7534 (2014). Molecular dynamics simulation of nucleation in the binary mixture n-nonane/methane. J. Chem. Phys., 140 (12). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

Vapor-liquid nucleation in the binary system n-nonane/methane is investigated by molecular dynamics simulation. The supersaturation is achieved by cooling down the system during the expansion in order to closely mimic the real process. Binary clusters formed by nucleation are frequently inhomogeneous objects in which components are not well mixed. By studying high-pressure nucleation and cluster growth in the n-nonane/methane mixture, we demonstrate the role of structuring effects in these processes. At typical simulation conditions-pressure 60 bar, temperature 240 K, and nucleation rate similar to 10(26) cm (3)s (1)-the mole fraction of methane in the critical cluster reaches 80 percent, which is much higher than its equilibrium value in the bulk liquid at the same pressure and temperature. These observations are supported by the recently formulated coarse-grained theory for binary nucleation as well as by the experimental observations. (c) 2014 AIP Publishing LLC.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Braun, Stephan UNSPECIFIED UNSPECIFIED UNSPECIFIED Kalikmanov, Vitaly UNSPECIFIED UNSPECIFIED UNSPECIFIED Kraska, Thomas UNSPECIFIED orcid.org/0000-0001-5098-7534 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-443060
DOI:	10.1063/1.4868963
Journal or Publication Title:	J. Chem. Phys.
Volume:	140
Number:	12
Date:	2014
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Organic Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language HOMOGENEOUS NUCLEATION; SUPERSATURATED VAPOR; PERTURBATION-THEORY; CRITICAL NUCLEUS; HIGH-PRESSURE; PHASE; CLUSTERS; EQUILIBRIUM; EQUATION; METHANE Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/44306