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

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)64-70
Número de páginas7
PublicaciónChemical Physics Letters
Volumen674
DOI
EstadoPublicada - 1 ene 2017

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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    Gutierrez-Maldonado, S. E., Garate, J. A., Retamal, M. J., Cisternas, M. A., Volkmann, U. G., & Perez-Acle, T. (2017). Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO2 surface. Chemical Physics Letters, 674, 64-70. https://doi.org/10.1016/j.cplett.2017.01.065