Nature of CTAB/Water/Chloroform Reverse Micelles at Above- and
Subzero Temperatures Studied by NMR and Molecular Dynamics
Simulations

J 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

URL

Impakt faktor

Impact factor: 3.993

Kód RIV

RIV/00216224:14310/15:00081567

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1021/acs.langmuir.5b01776

UT WoS

000359278000011

Klíčová slova anglicky

reverse micelles; ice; MD simulations

Štítky

AKR, rivok

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

Název: Dynamika a (foto)chemie polutantů na rozhraních led/vzduch a voda/vzduch z experimentu i teorie

Investor: Grantová agentura ČR, Dynamika a (foto)chemie polutantů na rozhraních led/vzduch a voda/vzduch z experimentu i teorie

LM2011028, projekt VaV

Název: RECETOX ? Národní infrastruktura pro výzkum toxických látek v prostředí

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, RECETOX Národní infrastruktura pro výzkum toxických látek v prostředí

LO1214, projekt VaV

Název: Centrum pro výzkum toxických látek v prostředí (Akronym: RECETOX)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Centrum pro výzkum toxických látek v prostředí

Citovat

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. Langmuir. American Chemical Society, 2015, roč. 31, č. 30, s. 8284-8293. ISSN 0743-7463. Dostupné z: https://dx.doi.org/10.1021/acs.langmuir.5b01776.

@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, 2015, roč.~31, č.~30, s.~8284-8293. ISSN~0743-7463. Dostupné z: https://dx.doi.org/10.1021/acs.langmuir.5b01776.

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