Accessing the structural and thermodynamic properties of ultra-thin layers of C32 adsorbed on a SiO2 surface

被引：4

作者：

Gutierrez-Maldonado, Sebastian E. ^{[1
,2
]}

Antonio Garate, Jose ^{[1
,2
]}

Jose Retamal, Maria ^{[3
,4
]}

Cisternas, Marcelo A. ^{[3
,4
]}

Volkmann, Ulrich G. ^{[3
,4
]}

Perez-Acle, Tomas ^{[1
,2
]}

机构：

[1] Fdn Ciencia & Vida, Computat Biol Lab DLab, Av Zanartu 1482,PO 7780272, Santiago, Region Metropol, Chile

[2] CINV, Pasaje Harrington 287, Valparaiso, Chile

[3] Pontificia Univ Catolica Chile, Inst Fis, Lab Superficies SurfLab, Av Vicuna Mackenna 4860, Santiago, Chile

[4] Pontificia Univ Catolica Chile, Ctr Invest Nanotecnol & Mat Avanzados CIEN UC, Av Vicuna Mackenna 4860, Santiago, Chile

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 674卷

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; X-RAY REFLECTIVITY; LIQUID N-ALKANES; SOLID-SURFACE; FORCE-FIELD; GROWTH MODE; FILMS; INTERFACES; GRAPHITE; PHASE;

D O I：

10.1016/j.cplett.2017.01.065

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：64 / 70

页数：7

共 43 条

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