2015
Nature of CTAB/Water/Chloroform Reverse Micelles at Above- and Subzero Temperatures Studied by NMR and Molecular Dynamics Simulations
KLÍČOVÁ, Ľubica, Eva MUCHOVÁ, Peter ŠEBEJ, Petr SLAVÍČEK, Petr KLÁN et. al.Základní údaje
Originální název
Nature of CTAB/Water/Chloroform Reverse Micelles at Above- and Subzero Temperatures Studied by NMR and Molecular Dynamics Simulations
Autoři
KLÍČOVÁ, Ľubica (203 Česká republika, domácí), Eva MUCHOVÁ (203 Česká republika), Peter ŠEBEJ (703 Slovensko, domácí), Petr SLAVÍČEK (203 Česká republika) a Petr KLÁN (203 Česká republika, garant, domácí)
Vydání
Langmuir, American Chemical Society, 2015, 0743-7463
Další údaje
Jazyk
angličtina
Typ výsledku
Článek v odborném periodiku
Obor
10401 Organic chemistry
Stát vydavatele
Spojené státy
Utajení
není předmětem státního či obchodního tajemství
Odkazy
Impakt faktor
Impact factor: 3.993
Kód RIV
RIV/00216224:14310/15:00081567
Organizační jednotka
Přírodovědecká fakulta
UT WoS
000359278000011
Klíčová slova anglicky
reverse micelles; ice; MD simulations
Změněno: 7. 4. 2016 13:15, Ing. Andrea Mikešková
Anotace
V originále
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.
Návaznosti
GA15-12386S, projekt VaV |
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LM2011028, projekt VaV |
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LO1214, projekt VaV |
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