Molecular dynamics simulation of micellar aggregates in aqueous solution of hexadecyl trimethylammonium chloride with different additives

Piotrovskaya, E. M.; Vanin, A. A.; Smirnova, N. A.

doi:10.1080/00268970601014807

Cited by 25 publications

(31 citation statements)

References 34 publications

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“…The chloride counterions were seen to associate with the cationic head groups, forming a diffuse layer on the outside of the micelle. Similar conclusions were drawn by Piotrovskaya et al [8], who analyzed both pre-formed spherical and cylindrical cetyltrimethylammonium chloride micelles. They went on to study the effect of several additives on the micelle structure, obtaining results that were in qualitative agreement with experiments.…”

supporting

confidence: 73%

Structure of cationic surfactant micelles from molecular simulations of self-assembly

Jorge

2010

Journal of Molecular Structure: THEOCHEM

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Molecular dynamics simulations of self-assembly of n-decyltrimethylammonium bromide surfactants were performed using an atomistic model, and a detailed analysis of the spontaneously formed micellar aggregates was carried out. This allowed for a detailed study of the structure of cationic surfactant micelles free from any a priori assumptions regarding their size and shape. Atomic radial distribution functions, radial density profiles and bivariate water orientation distributions were computed. Together, they show the presence of a dry micelle core, with a hydrophobic environment similar to a liquid alkane, a well-defined head-group layer at the interface, and an outer layer of strongly bound bromide counterions. Water molecules penetrate the micelle as far as the innermost head site, adopting a sequence of orientations that is akin to that observed at planar interfaces with vapor or immiscible organic solvents. Water molecules at ACCEPTED MANUSCRIPT 2 the exterior of the micelle are highly polarized by the electrical double-layer formed by cationic head-groups and bromide anions, orienting themselves with their dipole vector pointing towards the micelle core.

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supporting

confidence: 73%

Structure of cationic surfactant micelles from molecular simulations of self-assembly

Jorge

2010

Journal of Molecular Structure: THEOCHEM

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“…This is a similar effect to the results reported by Zhang et al [33] at low concentrations of benzyl alcohol, where an increase in viscosity was seen. Similarly, sodium benzoate was also seen to induce a sphere-to-rod transition in CTAB micelles [52] by concentrating in the micellar crown. Although not charged, benzene may have a similar effect, intercalating at the core/water interface and affecting the surfactant molecules packing, leading to micellar growth (therefore increasing s R ).…”

Section: Effect Of Aromatic Co-solutes On Ctab/nabr Wormlike Micellesmentioning

confidence: 93%

Effect of monomeric and polymeric co-solutes on cetyltrimethylammonium bromide wormlike micelles: Rheology, Cryo-TEM and Small-angle neutron scattering

Francisco

Silva

Sabadini

et al. 2010

Journal of Colloid and Interface Science

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“…A similar problem was solved in [53], where the authors, using the atomistic MD method (NpT ensemble), tried to determine the shape of a stable aggregate using the example of isolated spherical and cylindrical micelles of a cationic surfactant in solu tions, including those containing additives of hydro tropes (sodium benzoate, isopropanol, and acetone). CTAC was used as a surfactant.…”

Section: Cylindrical Aggregatesmentioning

confidence: 98%

Computer simulations of micellar systems

Brodskaya

2012

Colloid J

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LINTRODUCTIONMicelles, which represent nanosized aggregates formed from amphiphilic molecules in solutions, are, at present, being intensely investigated by different chemical and physical methods. Surfactants, block copolymers, and biomolecules are typical amphiphilic compounds. These compounds are distinguished by the presence of spatially separated polar and nonpolar moieties in their molecule, which differently interact with solvent molecules and predetermine the ability of the compounds to aggregate in solutions. Aggregates formed in solutions are characterized by diverse shapes and sizes, while their solutions are distin guished by various phase states, which, first of all, depend on the nature of a solvent, the concentration of an amphiphilic substance, and the structure of its mol ecules. So called normal and reverse micelles are formed in polar and nonpolar solvents, respectively. Researchers studying micellar solutions have to solve the following main problems:-determination of the shape and average size of micelles and the size distribution of aggregates; -description of the molecular structure of aggre gates and surrounded solutions;-estimation of the characteristics of the interac tion of aggregates with each other and with a sol vent;-investigation of the influence of different addi tives (first of all, salts) present in solvents on micelles;-revealing mechanisms that predetermine the aggregation processes and their kinetics;-determination of the domains of different phase states; and -studying the behavior of micelles in surface lay ers, including solution-solid interfaces.All of the above listed problems and a large number of other questions are solved using diverse experimen tal and theoretical methods, including the methods of molecular simulations. The latter are increasingly being employed to supplement both real experiments and theoretical approaches, especially those used to determine the molecular structure of aggregates and mechanisms of their formation. In these cases, the suppleness of the simulation methods and the possibil ity of visualization of studied objects sometimes make these methods indispensable instruments for describ ing micellar systems. However, it should be noted that, at present, computer simulations are characterized by constraints on the sizes of examined systems (several nanometers) and the times of their observation (sev eral nanoseconds), which are partly overcome by sim plifying the description of the molecular structure of studied compounds. This review is devoted to studies of micellar systems performed by the methods of molecular simulations since 2000 up to the present. This work does not pre tend to absolute completeness; however, in the opin ion of the author, it reflects the main results of using computer methods for solving the above formulated problems. Works devoted to simulations of micellar systems were first carried out using lattice models more than 20 years ago [1]. Then, using a similarly simplified description devoid of the constraints inher ent in...

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Molecular dynamics simulation of micellar aggregates in aqueous solution of hexadecyl trimethylammonium chloride with different additives

Cited by 25 publications

References 34 publications

Structure of cationic surfactant micelles from molecular simulations of self-assembly

Structure of cationic surfactant micelles from molecular simulations of self-assembly

Effect of monomeric and polymeric co-solutes on cetyltrimethylammonium bromide wormlike micelles: Rheology, Cryo-TEM and Small-angle neutron scattering

Computer simulations of micellar systems

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