NDLI: Molecular level simulations on multi-component systems

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Molecular level simulations on multi-component systems—a morphology prediction method

Content Provider	Springer Nature Link
Author	Schmidt, C. Ulrich, J.
Copyright Year	2012
Abstract	The crystal morphology grown from a solution composed of an organic solvent, solute and additive can be predicted reliably by a computational method. Modeling the supersaturated solution as liquid phase is achieved by employing commercial software. The molecular composition of this solution is a required input parameter. The face specific diffusion coefficient of the solid (crystal surface) and liquid (solution) system is determined using the molecular dynamics procedure. The obtained diffusion coefficient is related to the specific face growth rate via the attachment energy of the pure morphology. The significant improvements are achieved in the morphology prediction because the investigation on the face growth rates in a complex growth environment (as multi-component solutions with additives) can be carried out based on the diffusion coefficients.
Starting Page	49
Ending Page	54
Page Count	6
File Format	PDF
ISSN	20950179
Journal	Frontiers of Chemical Engineering in China
Volume Number	7
Issue Number	1
e-ISSN	20950187
Language	English
Publisher	SP Higher Education Press
Publisher Date	2013-01-25
Publisher Institution	Chinese Universities
Publisher Place	Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	crystallization morphology molecular dynamics solution Industrial Chemistry/Chemical Engineering Nanotechnology
Content Type	Text
Resource Type	Article
Subject	Chemical Engineering

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