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 | English |
|---|---|
| Páginas (desde-hasta) | 64-70 |
| Número de páginas | 7 |
| Publicación | Chemical Physics Letters |
| Volumen | 674 |
| DOI | |
| Estado | Published - 1 ene 2017 |
Huella dactilar
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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: Article
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.
UR - http://www.scopus.com/inward/record.url?scp=85013433874&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2017.01.065
DO - 10.1016/j.cplett.2017.01.065
M3 - Article
AN - SCOPUS:85013433874
VL - 674
SP - 64
EP - 70
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -