Universität zu Köln

Roemer, Frank and Kraska, Thomas ORCID: 0000-0001-5098-7534 (2010). Molecular dynamics simulation of the formation of pharmaceutical particles by rapid expansion of a supercritical solution. J. Supercrit. Fluids, 55 (2). S. 769 - 778. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 0896-8446

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Abstract

The formation of pharmaceutical particles by the rapid expansion of a supercritical solution is investigated by molecular dynamics simulation. As a pharmaceutical model substance naproxen, a pain reliever and anti-inflammatory drug, is used. The expansion process is modeled in the simulation method by stepwise increasing the size of the simulation box. Comparison with an accurate reference equation of state for the pure solvent carbon dioxide shows that the simulation system follows an adiabatic expansion path. The expansion of a solution of naproxen in supercritical carbon dioxide leads to a highly supersaturated system that starts to form particles. The nucleation and growth kinetics of this particle formation process is investigated and the effect on the particle structure is analyzed. (C) 2010 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Roemer, Frank UNSPECIFIED UNSPECIFIED UNSPECIFIED Kraska, Thomas UNSPECIFIED orcid.org/0000-0001-5098-7534 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-491794
DOI:	10.1016/j.supflu.2010.08.010
Journal or Publication Title:	J. Supercrit. Fluids
Volume:	55
Number:	2
Page Range:	S. 769 - 778
Date:	2010
Publisher:	ELSEVIER SCIENCE BV
Place of Publication:	AMSTERDAM
ISSN:	0896-8446
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language UNITED-ATOM DESCRIPTION; HOMOGENEOUS NUCLEATION; PHASE-EQUILIBRIA; TRANSFERABLE POTENTIALS; CARBON-DIOXIDE; SUPERSATURATED VAPOR; POINT TEMPERATURE; SURFACE-TENSION; NAPROXEN; FLUID Multiple languages Chemistry, Physical; Engineering, Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/49179