Electrostatics of phosphatidic acid monolayers: Insights from computer simulations

Jordi Faraudo, Alex Travesset

    Research output: Contribution to journalArticleResearchpeer-review

    10 Citations (Scopus)

    Abstract

    In this paper, we argue that many of the fascinating electrostatic effects that take place in amphiphilic systems are strongly related to the particular organization of the oxygen atoms within each individual molecule. In particular, we focus on two effects: charge inversion and dielectric overscreening. For that purpose, we present molecular dynamics simulations of phosphatidic acid (DMPA2-) in the presence of divalent counterions. Our results show that the many oxygens present in DMPA2- cooperatively create strong binding sites for counterions, which in some cases lead to charge inversion. We also present an analysis of the role of interfacial water and relate our analysis to the phenomenon of dielectric overscreening. Several experimental implications are discussed in the conclusions. © 2007 Elsevier B.V. All rights reserved.
    Original languageEnglish
    Pages (from-to)287-292
    JournalColloids and Surfaces A: Physicochemical and Engineering Aspects
    Volume300
    Issue number3 SPEC. ISS.
    DOIs
    Publication statusPublished - 15 Jun 2007

    Keywords

    • Amphiphilic monolayers
    • Charge inversion
    • Dielectric overscreening
    • Interfacial water
    • Ion correlations
    • Molecular dynamics simulations

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