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:

Impact factor

Impact factor: 3.993

RIV identification code

RIV/00216224:14310/15:00081567

Organization unit

Faculty of Science

UT WoS

000359278000011

Keywords in English

reverse micelles; ice; MD simulations

Tags

Změněno: 7/4/2016 13:15, Ing. Andrea Mikešková

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