PMID- 33843215
OWN - NLM
STAT- MEDLINE
DCOM- 20210621
LR  - 20220421
IS  - 1520-5827 (Electronic)
IS  - 0743-7463 (Print)
IS  - 0743-7463 (Linking)
VI  - 37
IP  - 15
DP  - 2021 Apr 20
TI  - Tuning Cationic Micelle Properties with an Antioxidant Additive: A Molecular 
      Perspective.
PG  - 4611-4621
LID - 10.1021/acs.langmuir.1c00290 [doi]
AB  - In this work, we characterize the micellization and morphology transition induced 
      in aqueous cetyltrimethylammonium bromide (CTAB) solution by the addition of the 
      antioxidant propyl gallate (PG) using tensiometry, rheology, and small-angle 
      neutron scattering (SANS) techniques combined with the molecular dynamics (MD) 
      simulation approach. The adsorption of CTAB at the air-water interface in the 
      presence of varying [PG] revealed a progressive decrease in the critical micelle 
      concentration (CMC), while the changes in different interfacial parameters 
      indicated enhancement of the hydrophobicity induced by PG in the CTAB micellar 
      system. The dynamic rheology behavior indicated an increase in the flow viscosity 
      (eta) as a function of [PG]. Moreover, the rheological components (storage modulus, 
      G', and loss modulus, G'') depicted the viscoelastic features. SANS measurements 
      depicted the existence of ellipsoidal micelles with varying sizes and aggregation 
      number (N(agg)) as a function of [PG] and temperature. Computational simulation 
      performed using density functional theory (DFT) calculations and molecular 
      dynamics (MD) provided an insight into the atomic composition of the examined 
      system. The molecular electrostatic potential (MEP) analysis depicted a close 
      proximity of CTAB, i.e., emphasized favorable interactions between the quaternary 
      nitrogen of CTAB and the hydroxyl group of the PG monomer, further validated by 
      the two-dimensional nuclear Overhauser enhancement spectroscopy (2D-NOESY), which 
      showed the penetration of PG inside the CTAB micelles. In addition, various 
      dynamic properties, viz., the radial distribution function (RDF), the radius of 
      gyration (R(g)), and solvent-accessible surface area (SASA), showed a significant 
      microstructural evolution of the ellipsoidal micelles in the examined CTAB-PG 
      system, where the changes in the micellar morphology with a more elongated 
      hydrophobic chain and the increased R(g) and SASA values indicated the notable 
      intercalation of PG in the CTAB micelles.
FAU - Kumar, Vinod
AU  - Kumar V
AD  - Department of Chemistry, Sardar Vallabhbhai National Institute of Technology 
      (SVNIT), Surat 395 007, Gujarat, India.
FAU - Sai, Geetha M
AU  - Sai GM
AD  - Department of Chemical Engineering, Indian Institute of Technology (IIT), 
      Gandhinagar 382 355, Gujarat, India.
FAU - Verma, Rajni
AU  - Verma R
AD  - Department of Chemistry, Wichita State University (WSU), Wichita, Kansas 
      67260-0051, United States.
FAU - Mitchell-Koch, Katie R
AU  - Mitchell-Koch KR
AD  - Department of Chemistry, Wichita State University (WSU), Wichita, Kansas 
      67260-0051, United States.
FAU - Ray, Debes
AU  - Ray D
AUID- ORCID: 0000-0001-5564-2973
AD  - Solid State Physics Division, Bhabha Atomic Research Centre (BARC), Mumbai 400 
      085, India.
FAU - Aswal, Vinod Kumar
AU  - Aswal VK
AUID- ORCID: 0000-0002-2020-9026
AD  - Solid State Physics Division, Bhabha Atomic Research Centre (BARC), Mumbai 400 
      085, India.
FAU - Thareja, Prachi
AU  - Thareja P
AUID- ORCID: 0000-0001-9370-5103
AD  - Department of Chemical Engineering, Indian Institute of Technology (IIT), 
      Gandhinagar 382 355, Gujarat, India.
FAU - Kuperkar, Ketan
AU  - Kuperkar K
AUID- ORCID: 0000-0001-8039-9012
AD  - Department of Chemistry, Sardar Vallabhbhai National Institute of Technology 
      (SVNIT), Surat 395 007, Gujarat, India.
FAU - Bahadur, Pratap
AU  - Bahadur P
AD  - Department of Chemistry, Veer Narmad South Gujarat University (VNSGU), 
      Udhana-Magdalla Road, Surat 395 007, Gujarat, India.
LA  - eng
GR  - P20 GM103418/GM/NIGMS NIH HHS/United States
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20210412
PL  - United States
TA  - Langmuir
JT  - Langmuir : the ACS journal of surfaces and colloids
JID - 9882736
RN  - 0 (Antioxidants)
RN  - 0 (Cations)
RN  - 0 (Cetrimonium Compounds)
RN  - 0 (Micelles)
RN  - 0 (Surface-Active Agents)
RN  - Z7FF1XKL7A (Cetrimonium)
SB  - IM
MH  - Antioxidants
MH  - Cations
MH  - Cetrimonium
MH  - *Cetrimonium Compounds
MH  - *Micelles
MH  - Surface-Active Agents
PMC - PMC8895413
MID - NIHMS1783068
COIS- CONFLICT OF INTEREST The authors declare no conflict of interest.
EDAT- 2021/04/13 06:00
MHDA- 2021/06/22 06:00
PMCR- 2022/04/20
CRDT- 2021/04/12 12:19
PHST- 2021/04/13 06:00 [pubmed]
PHST- 2021/06/22 06:00 [medline]
PHST- 2021/04/12 12:19 [entrez]
PHST- 2022/04/20 00:00 [pmc-release]
AID - 10.1021/acs.langmuir.1c00290 [doi]
PST - ppublish
SO  - Langmuir. 2021 Apr 20;37(15):4611-4621. doi: 10.1021/acs.langmuir.1c00290. Epub 
      2021 Apr 12.