Theoretical Modeling of Self‐Assembled Nanostructures of Amphiphiles in Solution

Gervasio Zaldivar, Martin Conda-Sheridan, Mario Tagliazucchi

Research output: Chapter in Book/Report/Conference proceedingChapter


Amphiphiles are arguably the simplest and most studied self‐assembling molecules. This chapter describes our molecular theory for amphiphile self‐assembly, which simultaneously provides a microscopic structural description of the self‐organized nanostructures and their thermodynamic properties, thereby allowing us to determine the thermodynamically most stable outcome of the self‐assembly process. The formulation of the theory is described in detail and, then, its application to two different problems is discussed. Firstly, the theory is applied to the self‐assembly of peptide‐amphiphiles (amphiphiles that combine a peptidic headgroup and a lipid tail), with a special focus on understanding the effects of electrostatic interactions, and their regulation by solution pH, on the morphology of the nanostructures. In the second example, the molecular theory is used to study the effect of nonpolar additives on the morphology of micelles formed by a simple cationic amphiphile and particular emphasis is put on the transition from wormlike to spherical micelles upon the addition of the additive.

Original languageEnglish (US)
Title of host publicationSupramolecular Nanotechnology
Subtitle of host publicationAdvanced Design of Self-Assembled Functional Materials: Volumes 1-3
Number of pages36
ISBN (Electronic)9783527834044
ISBN (Print)9783527351305
StatePublished - Jan 1 2023


  • Charge regulation
  • Electrostatics
  • Free energy
  • Micelle
  • Molecular modeling
  • Peptide‐amphiphile
  • Self‐assembly
  • Theory
  • Thermodynamics
  • Wormlike micelle

ASJC Scopus subject areas

  • General Engineering


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