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.

Basic information

Original name

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

Authors

KLÍČOVÁ, Ľubica (203 Czech Republic, belonging to the institution), Eva MUCHOVÁ (203 Czech Republic), Peter ŠEBEJ (703 Slovakia, belonging to the institution), Petr SLAVÍČEK (203 Czech Republic) and Petr KLÁN (203 Czech Republic, guarantor, belonging to the institution)

Edition

Langmuir, American Chemical Society, 2015, 0743-7463

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10401 Organic chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 3.993

RIV identification code

RIV/00216224:14310/15:00081567

Organization unit

Faculty of Science

DOI

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

UT WoS

000359278000011

Keywords in English

reverse micelles; ice; MD simulations

Abstract

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.

Links

GA15-12386S, research and development project

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

Investor: Czech Science Foundation

LM2011028, research and development project

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

Investor: Ministry of Education, Youth and Sports of the CR

LO1214, research and development project

Name: Centrum pro výzkum toxických látek v prostředí (Acronym: RECETOX)

Investor: Ministry of Education, Youth and Sports of the CR

Citovat

KLÍČOVÁ, Ľubica, Eva MUCHOVÁ, Peter ŠEBEJ, Petr SLAVÍČEK and 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, vol. 31, No 30, p. 8284-8293. ISSN 0743-7463. Available from: 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 and 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, vol.~31, No~30, p.~8284-8293. ISSN~0743-7463. Available from: https://dx.doi.org/10.1021/acs.langmuir.5b01776.

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