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Aggregation models at high packing fraction

Tarazona1, Duque, Chacon

  • 1Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 Madrid, Spain and Instituto Nicolas Cabrera, Universidad Autonoma de Madrid, E-28049 Madrid, Spain.

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
|December 2, 2000
PubMed
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This study introduces a two-level density-functional theory to model dense micellar systems, accurately predicting phase transitions and structures like micellar crystals and lamellar phases.

Area of Science:

  • Physical Chemistry
  • Soft Matter Physics
  • Materials Science

Background:

  • Dense phases of micellar aggregates exhibit complex molecular correlations at both intra- and inter-micellar levels.
  • These correlations can drive phase transitions, such as from a fluid to a crystalline micellar state.
  • The global phase diagram of amphiphilic systems can include non-micellar dense phases like lamellar structures.

Purpose of the Study:

  • To present a generic, two-level density-functional approach for describing dense micellar systems.
  • To accurately obtain the free energy of these systems by considering molecular interactions self-consistently.
  • To incorporate non-micellar dense phases within the same theoretical framework.

Main Methods:

  • A two-level density-functional description is employed, first modeling isolated micellar aggregates.

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  • The approach is extended to describe dense micellar systems, calculating free energy from molecular interactions.
  • Non-micellar dense phases are treated using the density-functional approach at the first level.

    • Main Results:

    • The theoretical approach demonstrates high accuracy when validated against a one-dimensional model with an exact solution.
    • The method is successfully applied to a three-dimensional amphiphile model.
    • The model is capable of describing properties of both diluted and dense amphiphile solutions.

    Conclusions:

    • The developed two-level density-functional theory provides a robust and accurate method for studying dense micellar systems.
    • This approach successfully captures complex phase behavior, including transitions to crystalline and lamellar phases.
    • The generic nature of the method allows for broad applicability to various amphiphilic systems.