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 SiO2 surface, 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 SiO2 surface.

Idioma originalEnglish
Páginas (desde - hasta)64-70
Número de páginas7
PublicaciónChemical Physics Letters
Volumen674
Identificadores de objetos digitales
EstadoPublished - 16 abr 2017

Huella dactilar

Structural properties
Thermodynamic properties
Molecules
Paraffins
Molecular dynamics
Thermodynamics
Atoms
Computer simulation
Industry

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, Vol. 674, 16.04.2017, p. 64-70.

Resultado de la investigación: Contribución a la publicaciónArticle

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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 SiO2 surface, 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 SiO2 surface.",
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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, 16.04.2017, 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.

AU - Garate,Jose Antonio

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AU - Cisternas,Marcelo A.

AU - Volkmann,Ulrich G.

AU - Perez-Acle,Tomas

PY - 2017/4/16

Y1 - 2017/4/16

N2 - 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 SiO2 surface, 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 SiO2 surface.

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 SiO2 surface, 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 SiO2 surface.

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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 abr 16;674:64-70. Disponible desde, DOI: 10.1016/j.cplett.2017.01.065