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 | |
Estado | Publicada - 2017 |
Publicado de forma externa | Sí |
Nota bibliográfica
Publisher Copyright:© 2017 Elsevier B.V.
Áreas temáticas de ASJC Scopus
- Física y Astronomía General
- Química física y teórica