dc.contributor.author |
Zeglinski, Jacek |
|
dc.contributor.author |
Kuhs, Manuel |
|
dc.contributor.author |
Devi, Renuka K. |
|
dc.contributor.author |
Khamar, Dikshitkumar |
|
dc.contributor.author |
Hegarty, Avril C. |
|
dc.contributor.author |
Thompson, Damien |
|
dc.contributor.author |
Rasmuson, Åke C. |
|
dc.date.accessioned |
2019-04-03T11:44:50Z |
|
dc.date.issued |
2019 |
|
dc.identifier.uri |
http://hdl.handle.net/10344/7742 |
|
dc.description |
peer-reviewed |
en_US |
dc.description |
The full text of this article will not be available in ULIR until the embargo expires on the 08/03/2020 |
|
dc.description.abstract |
Induction time experiments, spectroscopic and calorimetric analysis, and molecular
modelling were used to probe the influence of solvent on the crystal nucleation of fenoxycarb
(FC), a medium-sized, flexible organic molecule. 800 induction times covering a range of
supersaturations and crystallisation temperatures in four different solvents were measured to
elucidate the relative ease of nucleation. To achieve similar induction times, the required
thermodynamic driving force, RTlnS, increases in the order: ethyl acetate < toluene < ethanol
< isopropanol. This is roughly matched by the order of interfacial energies calculated using
the Classical Nucleation Theory. Solvent-solute interaction strengths were estimated using
three methods: solvent-solute enthalpies derived from calorimetric solution enthalpies,
solvent-solute interactions from Molecular Dynamics simulations, and the FTIR shifts in the
carbonyl stretching corresponding to the solvent-solute interaction. The three methods gave
an overall order of solvent-solute interactions increasing in the order: toluene < ethyl acetate
< alcohols. Thus, with the exception of FC in toluene, it is found that the nucleation difficulty
increases the stronger the solvent binds the solute. |
en_US |
dc.language.iso |
eng |
en_US |
dc.publisher |
American Chemical Society |
en_US |
dc.relation.ispartofseries |
Crystal Growth and Design;19 (4), pp. 2037-2049 |
|
dc.relation.uri |
http://dx.doi.org/10.1021/acs.cgd.8b01387 |
|
dc.rights |
© 2019 ACS This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work seehttp://dx.doi.org/10.1021/acs.cgd.8b01387 |
en_US |
dc.subject |
crystal nucleation |
en_US |
dc.subject |
FTIR |
en_US |
dc.subject |
solution calorimetry |
en_US |
dc.subject |
molecular dynamics |
en_US |
dc.subject |
density functional theory |
en_US |
dc.subject |
statistical analysis |
en_US |
dc.title |
Probing crystal nucleation of fenoxycarb from solution through the effect of solvent |
en_US |
dc.type |
info:eu-repo/semantics/article |
en_US |
dc.type.supercollection |
all_ul_research |
en_US |
dc.type.supercollection |
ul_published_reviewed |
en_US |
dc.identifier.doi |
10.1021/acs.cgd.8b01387 |
|
dc.contributor.sponsor |
SFI |
en_US |
dc.contributor.sponsor |
Swedish Research Council |
en_US |
dc.relation.projectid |
10/IN.1/B3038 |
en_US |
dc.relation.projectid |
11/SIRG/B2111 |
en_US |
dc.relation.projectid |
621-2010-5391 |
en_US |
dc.relation.projectid |
12/IA/1683 |
en_US |
dc.date.embargoEndDate |
2020-03-08 |
|
dc.embargo.terms |
2020-03-08 |
en_US |
dc.rights.accessrights |
info:eu-repo/semantics/embargoedAccess |
en_US |