Parallel Molecular Dynamics (MD) code that models surfactant structures in water and at liquid/solid interfaces.

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Published on 20 Jan 2009 All versions

doi:10.4231/D3DV1CN2W cite this



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Experimentally, great strides have been made in understanding surfactant aggregation. Those experimental studies, however, have produced little insight into understanding the behavior of surfactants at the molecular level; the mechanics of which are still to be explored. Consequently, new developments in molecular dynamics (MD) simulation have been directed toward this area of study. This research examines dilute and concentrated surfactant systems at the solid-liquid interface. MD simulations are run to study dodecyltrimethyl ammonium bromide (C12TAB) surfactants and micelles in water, on silica and graphite surfaces, and during indentation. Surfactants have been used for dispersion in detergents, paints, pharmaceutics, and microelectronics such as in chemical mechanical polish (CMP) processing of silicon wafers.


This work is supported by the Particle Science and Engineering Center at the University of Florida under Grant No. EEC-9402989 and is carried out in collaboration with Professor Brij Moudgil and Professor Jose Fortes (University of Florida). Any opinions, findings and conclusions or recomendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation (NSF).

Cite this work

Researchers should cite this work as follows:

  • Kunal Shah; Patrick Chiu; jing xu; Susan Sinnott (2016), "Micelle," http://nanohub.org/resources/micelle. (DOI: 10.4231/D3DV1CN2W).

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