Study of mechanism of micellization in nonpolar media

Mudzhikova, G. V.; Brodskaya, E. N.

doi:10.1134/s1061933x11050097

Cited by 2 publications

(1 citation statement)

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“…The works devoted to the simulation of bilayers in complex micellar systems, such as mesophase structures, are also disregarded. In addition, works devoted to the investigation of reverse micelles were recently reviewed in [5]; therefore, they are also omitted in this review. During the last decade, micellar systems con tinued to be intensely investigated.…”

Section: Lintroductionmentioning

confidence: 99%

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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Section: Lintroductionmentioning

confidence: 99%