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

[21]

Lee SH, 2003, B KOR CHEM SOC, V24, P1590

[22] The role of molecular modeling in bionanotechnology [J].

Lu, DY ;

Aksimentiev, A ;

Shih, AY ;

Cruz-Chu, E ;

Freddolino, PL ;

Arkhipov, A ;

Schulten, K .

PHYSICAL BIOLOGY, 2006, 3 (01) :S40-S53

[23] PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations [J].

Martinez, L. ;

Andrade, R. ;

Birgin, E. G. ;

Martinez, J. M. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (13) :2157-2164

[24] Studies of the structure and growth mode of dotriacontane films by synchrotron x-ray scattering and molecular dynamics simulations [J].

Mo, H ;

Trogisch, S ;

Taub, H ;

Ehrlich, SN ;

Volkmann, UG ;

Hansen, FY ;

Pino, M .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 16 (29) :S2905-S2910

[25] A novel growth mode of alkane films on a SiO2 surface [J].

Mo, H ;

Taub, H ;

Volkmann, UG ;

Pino, M ;

Ehrlich, SN ;

Hansen, FY ;

Lu, E ;

Miceli, P .

CHEMICAL PHYSICS LETTERS, 2003, 377 (1-2) :99-105

[26] Ordering of liquid squalane near a solid surface [J].

Mo, HD ;

Evmenenko, G ;

Dutta, P .

CHEMICAL PHYSICS LETTERS, 2005, 415 (1-3) :106-109

[27] MOLECULAR-DYNAMICS OF LINEAR AND BRANCHED ALKANES [J].

MONDELLO, M ;

GREST, GS .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (16) :7156-7165

[28] Scalable molecular dynamics with NAMD [J].

Phillips, JC ;

Braun, R ;

Wang, W ;

Gumbart, J ;

Tajkhorshid, E ;

Villa, E ;

Chipot, C ;

Skeel, RD ;

Kalé, L ;

Schulten, K .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (16) :1781-1802

[29] Interfacial properties of semifluorinated alkane diblock copolymers [J].

Pierce, Flint ;

Tsige, Mesfin ;

Borodin, Oleg ;

Perahia, Dvora ;

Grest, Gary S. .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (21)

[30] Melting and crystallization in thin film of n-alkanes:: A molecular dynamics simulation [J].

Shimizu, T ;

Yamamoto, T .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (08) :3351-3359

← 1 2 3 4 5 →