Microscopic perspective on the adsorption isotherm of a heterogeneous surface

Rogan Carr, Jeffrey Comer, Mark D. Ginsberg, Aleksei Aksimentiev

Research output: Contribution to journalReview articlepeer-review


Adsorption of dissolved molecules onto solid surfaces can be extremely sensitive to the atomic-scale properties of the solute and surface, causing difficulties for the design of fluidic systems in industrial, medical, and technological applications. In this communication, we show that the Langmuir isotherm for adsorption of a small molecule to a realistic, heterogeneous surface can be predicted from atomic structures of the molecule and surface through molecular dynamics (MD) simulations. We highlight the method by studying the adsorption of dimethyl methylphosphonate (DMMP) to amorphous silica substrates and show that subtle differences in the atomic-scale surface properties can have drastic effects on the Langmuir isotherm. The sensitivity of the method presented is sufficient to permit the optimization of fluidic devices and to determine fundamental design rules for controlling adsorption at the nanoscale.

Original languageEnglish (US)
Pages (from-to)1804-1807
Number of pages4
JournalJournal of Physical Chemistry Letters
Issue number14
StatePublished - Jul 21 2011

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry


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