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

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

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

Facultad de Ciencias de la Vida

Resultado de la investigación: Contribución a una revista › Artículo

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 original	Inglés
Páginas (desde-hasta)	64-70
Número de páginas	7
Publicación	Chemical Physics Letters
Volumen	674
DOI	https://doi.org/10.1016/j.cplett.2017.01.065
Estado	Publicada - 1 ene 2017

Áreas temáticas de ASJC Scopus

Física y astronomía (todo)
Química física y teórica

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10.1016/j.cplett.2017.01.065

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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

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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 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.",

author = "Gutierrez-Maldonado, {Sebastian E.} and Garate, {Jose Antonio} and Retamal, {Maria Jose} and Cisternas, {Marcelo A.} and Volkmann, {Ulrich G.} and Tomas Perez-Acle",

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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 una revista › Artículo

TY - JOUR

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

AU - Retamal, Maria Jose

AU - Cisternas, Marcelo A.

AU - Volkmann, Ulrich G.

AU - Perez-Acle, Tomas

PY - 2017/1/1

Y1 - 2017/1/1

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 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.

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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