SwePub
Sök i LIBRIS databas

  Extended search

WFRF:(Rasmuson Åke)
 

Search: WFRF:(Rasmuson Åke) > (2000-2004) > Influence of additi...

Influence of additives on nucleation of vanillin : Experiments and introductory molecular simulations

Pino-Garcia, Osvaldo (author)
KTH,Kemiteknik
Rasmuson, Åke C. (author)
KTH,Kemiteknik
 (creator_code:org_t)
2004-08-17
2004
English.
In: Crystal Growth & Design. - : American Chemical Society (ACS). - 1528-7483 .- 1528-7505. ; 4:5, s. 1025-1037
  • Journal article (peer-reviewed)
Abstract Subject headings
Close  
  • Nucleation of vanillin (VAN) in 2-propanol/water in the presence of additives, viz., acetovanillone (AVA), ethyl vanillin (EVA), guaiacol (GUA), guaethol (GUE), 4-hydroxyacetophenone (HAP), 4-hydroxybenzaldehyde (HBA), and vanillic acid (VAC) is investigated experimentally and by molecular simulations. In the experimental work, the induction time for nucleation is measured at different temperatures and levels of supersaturation using a multicell apparatus. A large variation in the experimental data is observed, and this variation is analyzed by statistical methods. By classical nucleation theory, the induction time data are used to estimate the solid-liquid interfacial energy of vanillin for each VAN-additive system. At 1 mol %, the interfacial energy becomes lower in the presence of AVA, EVA, HAP, and VAC, while it becomes higher in the presence of the other additives. As the additive concentration increases from 1 to 10 mol %, the interfacial energy also increases. The interfacial energy ranges from 6.9 to 10.1 mK m(-2). Molecular modeling, implemented in the program Cerius2, is used to simulate and examine the surface chemistry of the likely crystal growth faces of VAN (i.e., {001} and {100}). To evaluate the additive-crystal face interaction energy, two approaches are used: the surface adsorption method and the lattice integration method. Both experimental and molecular simulation results indicate that the additives studied are potential modifiers of the nucleation of VAN. However, a simple and clear relationship between the experimental values of interfacial energy and the calculated interaction energies for the most important crystal faces of VAN cannot be identified. The modeling does not concern the actual nucleation but rather the conditions of a growing surface and are based on several severe simplifications. Obviously, this simplistic approach does not sufficiently capture the influence of additives on the nucleation of vanillin.

Subject headings

TEKNIK OCH TEKNOLOGIER  -- Kemiteknik (hsv//swe)
ENGINEERING AND TECHNOLOGY  -- Chemical Engineering (hsv//eng)

Keyword

nonlinear-optical-crystal
force-field
morphology
growth
3-methoxy-4-hydroxy-benzaldehyde
crystallization
paracetamol
energy

Publication and Content Type

ref (subject category)
art (subject category)

Find in a library

To the university's database

Find more in SwePub

By the author/editor
Pino-Garcia, Osv ...
Rasmuson, Åke C.
About the subject
ENGINEERING AND TECHNOLOGY
ENGINEERING AND ...
and Chemical Enginee ...
Articles in the publication
Crystal Growth & ...
By the university
Royal Institute of Technology

Search outside SwePub

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Close

Copy and save the link in order to return to this view