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@article{1335107,
author = {Klíčová, Ľubica and Muchová, Eva and Šebej, Peter and Slavíček, Petr and Klán, Petr},
article_number = {30},
doi = {http://dx.doi.org/10.1021/acs.langmuir.5b01776},
keywords = {reverse micelles; ice; MD simulations},
language = {eng},
issn = {0743-7463},
journal = {Langmuir},
title = {Nature of CTAB/Water/Chloroform Reverse Micelles at Above- and Subzero Temperatures Studied by NMR and Molecular Dynamics Simulations},
url = {http://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5b01776},
volume = {31},
year = {2015}
}
TY - JOUR
ID - 1335107
AU - Klíčová, Ľubica - Muchová, Eva - Šebej, Peter - Slavíček, Petr - Klán, Petr
PY - 2015
TI - Nature of CTAB/Water/Chloroform Reverse Micelles at Above- and Subzero Temperatures Studied by NMR and Molecular Dynamics Simulations
JF - Langmuir
VL - 31
IS - 30
SP - 8284-8293
EP - 8284-8293
PB - American Chemical Society
SN - 07437463
KW - reverse micelles
KW - ice
KW - MD simulations
UR - http://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5b01776
L2 - http://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5b01776
N2 - The nature and stability of cetyltrimethylammonium bromide (CTAB) reverse micelles in chloroform formed above the critical micellar concentration at above- and subzero temperatures were examined by NMR and molecular dynamics simulations. The experiments showed that the supercooled micellar water pool becomes unstable upon cooling to relatively high temperatures (253 K), and smaller micelles are formed. Upon freezing at lower temperatures (233 K), micelles become completely frozen and remain intact in the solution. With an average hydrodynamic radius of approximately 1.3 nm, we estimate that the water pool contains approximately 50 water molecules, which is well below the onset of ice crystal formation. To support the experimental results, molecular dynamics simulations were used to model the structure of CTAB/water/chloroform reverse micelles of different sizes. The MD simulations show that the reverse micelles contain a water pool with bromide anions residing on its surface and their shape is nonspherical, especially in the case of larger water pools. Upon fast freezing, the mobility of the water molecules is suppressed, and the pool becomes more spherical.
ER -
KLÍČOVÁ, Ľubica, Eva MUCHOVÁ, Peter ŠEBEJ, Petr SLAVÍČEK a Petr KLÁN. Nature of CTAB/Water/Chloroform Reverse Micelles at Above- and Subzero Temperatures Studied by NMR and Molecular Dynamics Simulations. \textit{Langmuir}. American Chemical Society, roč.~31, č.~30, s.~8284-8293. ISSN~0743-7463. doi:10.1021/acs.langmuir.5b01776. 2015.
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