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 la publicaciónArticle

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.

IdiomaEnglish
Páginas64-70
Número de páginas7
PublicaciónChemical Physics Letters
Volumen674
DOI
EstadoPublished - 1 ene 2017

Huella dactilar

Structural properties
Thermodynamic properties
thermodynamic properties
sheds
Molecules
Alkanes
biology
alkanes
Molecular dynamics
molecules
industries
Thermodynamics
molecular dynamics
Atoms
thermodynamics
Computer simulation
atoms
Industry
simulation
interactions

ASJC Scopus subject areas

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

Citar esto

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. DOI: 10.1016/j.cplett.2017.01.065
Gutierrez-Maldonado, Sebastian E. ; Garate, Jose Antonio ; Retamal, Maria Jose ; Cisternas, Marcelo A. ; Volkmann, Ulrich G. ; Perez-Acle, Tomas. / Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO2 surface. En: Chemical Physics Letters. 2017 ; Vol. 674. pp. 64-70
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Gutierrez-Maldonado, SE, Garate, JA, Retamal, MJ, Cisternas, MA, Volkmann, UG & Perez-Acle, T 2017, 'Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO2 surface' Chemical Physics Letters, vol. 674, pp. 64-70. DOI: 10.1016/j.cplett.2017.01.065

Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO2 surface. / Gutierrez-Maldonado, Sebastian E.; Garate, Jose Antonio; Retamal, Maria Jose; Cisternas, Marcelo A.; Volkmann, Ulrich G.; Perez-Acle, Tomas.

En: Chemical Physics Letters, Vol. 674, 01.01.2017, p. 64-70.

Resultado de la investigación: Contribución a la publicaciónArticle

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T1 - Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO2 surface

AU - Gutierrez-Maldonado,Sebastian E.

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AU - Volkmann,Ulrich G.

AU - Perez-Acle,Tomas

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AB - 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.

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Gutierrez-Maldonado SE, Garate JA, Retamal MJ, Cisternas MA, Volkmann UG, Perez-Acle T. Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO2 surface. Chemical Physics Letters. 2017 ene 1;674:64-70. Disponible desde, DOI: 10.1016/j.cplett.2017.01.065