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: Research - revisión exhaustivaArticle

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.

IdiomaEnglish
Páginas64-70
Número de páginas7
PublicaciónChemical Physics Letters
Volumen674
DOI
EstadoPublished - 16 abr 2017

Huella dactilar

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

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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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: Research - revisión exhaustivaArticle

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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

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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 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