Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO2 surface

Sebastian E. Gutierrez-Maldonado, Jose Antonio Garate, Maria Jose Retamal, Marcelo A. Cisternas, Ulrich G. Volkmann, Tomas Perez-Acle

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Medium-chain alkanes are important molecules with applications in biology and industry. Notably, their structural properties are scarcely understood. To assess structural and thermodynamic properties of dotriacontane (C32) molecules adsorbed on a SiO2surface, we conducted all-atom molecular dynamics (MD) simulations. By analyzing potentials of mean force, order parameters and self-diffusion, we compared the stability and preferential orientation between ordered and disordered systems. Our data confirm the presence of one parallel layer of C32 followed by a mixture of disordered C32 segments exhibiting no thermodynamic preference. This semi-ordered structural model shed light to the interactions between C32 and a SiO2surface.

Original languageEnglish
Pages (from-to)64-70
Number of pages7
JournalChemical Physics Letters
Volume674
DOIs
Publication statusPublished - 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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