Structural Properties of SPAN 80/TWEEN 80 Reverse Micelles by Molecular Dynamics Simulations

Ilia V. Kopanichuk, Ekaterina A. Vedenchuk, Alina S. Koneva, Aleksandr A. Vanin

Результат исследований: Научные публикации в периодических изданияхстатья

2 Цитирования (Scopus)

Выдержка

The sorbitan monooleate (Span 80)/polyoxyethylene sorbitan monooleate (Tween 80) reverse micelles in the water-in-n-decane microemulsion were studied using the molecular dynamics (MD) simulation. The coexistence of the large RMs with the hydrodynamic radii Rh -10 - 20 nm and small RMs with Rh -1- 2 nm were previously specified for this system. Models of the both surfactants and decane were based on the united-atom approach to allow us describe the structural properties of the small RMs. The micelles have been self-assembled from an initially homogeneous mixture of surfactant, water and decane molecules. The dependence of the shape of the RMs on the relative content of surfactants has been established. The inner structure of Span 80, Tween 80 and Span 80/Tween 80 RMs was quantitatively described. Tween 80 molecules penetrate the water core while Span 80 molecules locate on the surface of the RM. The obtained data shows that the hydrogen bonds between surfactant molecules form on the surface of the RM and play an important role in the formation of RMs. The water hydrogen bonds density distribution in individual and mixed RMs explain advantages of mixed surfactants system than an individual surfactant.

Язык оригиналаанглийский
Страницы (с-по)8047-8055
Число страниц9
ЖурналJournal of Physical Chemistry B
Том122
Номер выпуска33
DOI
СостояниеОпубликовано - 23 авг 2018

Отпечаток

Micelles
Surface-Active Agents
Molecular dynamics
Structural properties
micelles
Surface active agents
Polysorbates
surfactants
molecular dynamics
Computer simulation
Molecules
Water
simulation
water
molecules
Hydrogen bonds
hydrogen bonds
Microemulsions
Polyethylene glycols
density distribution

Предметные области Scopus

  • Физическая и теоретическая химия
  • Поверхности, слои и пленки
  • Химия материалов

Цитировать

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abstract = "The sorbitan monooleate (Span 80)/polyoxyethylene sorbitan monooleate (Tween 80) reverse micelles in the water-in-n-decane microemulsion were studied using the molecular dynamics (MD) simulation. The coexistence of the large RMs with the hydrodynamic radii Rh -10 - 20 nm and small RMs with Rh -1- 2 nm were previously specified for this system. Models of the both surfactants and decane were based on the united-atom approach to allow us describe the structural properties of the small RMs. The micelles have been self-assembled from an initially homogeneous mixture of surfactant, water and decane molecules. The dependence of the shape of the RMs on the relative content of surfactants has been established. The inner structure of Span 80, Tween 80 and Span 80/Tween 80 RMs was quantitatively described. Tween 80 molecules penetrate the water core while Span 80 molecules locate on the surface of the RM. The obtained data shows that the hydrogen bonds between surfactant molecules form on the surface of the RM and play an important role in the formation of RMs. The water hydrogen bonds density distribution in individual and mixed RMs explain advantages of mixed surfactants system than an individual surfactant.",
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Structural Properties of SPAN 80/TWEEN 80 Reverse Micelles by Molecular Dynamics Simulations. / Kopanichuk, Ilia V.; Vedenchuk, Ekaterina A.; Koneva, Alina S.; Vanin, Aleksandr A.

В: Journal of Physical Chemistry B, Том 122, № 33, 23.08.2018, стр. 8047-8055.

Результат исследований: Научные публикации в периодических изданияхстатья

TY - JOUR

T1 - Structural Properties of SPAN 80/TWEEN 80 Reverse Micelles by Molecular Dynamics Simulations

AU - Kopanichuk, Ilia V.

AU - Vedenchuk, Ekaterina A.

AU - Koneva, Alina S.

AU - Vanin, Aleksandr A.

PY - 2018/8/23

Y1 - 2018/8/23

N2 - The sorbitan monooleate (Span 80)/polyoxyethylene sorbitan monooleate (Tween 80) reverse micelles in the water-in-n-decane microemulsion were studied using the molecular dynamics (MD) simulation. The coexistence of the large RMs with the hydrodynamic radii Rh -10 - 20 nm and small RMs with Rh -1- 2 nm were previously specified for this system. Models of the both surfactants and decane were based on the united-atom approach to allow us describe the structural properties of the small RMs. The micelles have been self-assembled from an initially homogeneous mixture of surfactant, water and decane molecules. The dependence of the shape of the RMs on the relative content of surfactants has been established. The inner structure of Span 80, Tween 80 and Span 80/Tween 80 RMs was quantitatively described. Tween 80 molecules penetrate the water core while Span 80 molecules locate on the surface of the RM. The obtained data shows that the hydrogen bonds between surfactant molecules form on the surface of the RM and play an important role in the formation of RMs. The water hydrogen bonds density distribution in individual and mixed RMs explain advantages of mixed surfactants system than an individual surfactant.

AB - The sorbitan monooleate (Span 80)/polyoxyethylene sorbitan monooleate (Tween 80) reverse micelles in the water-in-n-decane microemulsion were studied using the molecular dynamics (MD) simulation. The coexistence of the large RMs with the hydrodynamic radii Rh -10 - 20 nm and small RMs with Rh -1- 2 nm were previously specified for this system. Models of the both surfactants and decane were based on the united-atom approach to allow us describe the structural properties of the small RMs. The micelles have been self-assembled from an initially homogeneous mixture of surfactant, water and decane molecules. The dependence of the shape of the RMs on the relative content of surfactants has been established. The inner structure of Span 80, Tween 80 and Span 80/Tween 80 RMs was quantitatively described. Tween 80 molecules penetrate the water core while Span 80 molecules locate on the surface of the RM. The obtained data shows that the hydrogen bonds between surfactant molecules form on the surface of the RM and play an important role in the formation of RMs. The water hydrogen bonds density distribution in individual and mixed RMs explain advantages of mixed surfactants system than an individual surfactant.

KW - NONIONIC SURFACTANTS

KW - EVAPORATION CRYSTALLIZATION

KW - COMPUTER-SIMULATION

KW - TERGITOL NP-4+AOT

KW - DRUG-DELIVERY

KW - N-DECANE

KW - WATER

KW - SIZE

KW - OIL

KW - MICROEMULSIONS

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UR - http://www.mendeley.com/research/structural-properties-span-80tween-80-reverse-micelles-molecular-dynamics-simulations

U2 - 10.1021/acs.jpcb.8b03945

DO - 10.1021/acs.jpcb.8b03945

M3 - Article

VL - 122

SP - 8047

EP - 8055

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 33

ER -