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

[11] Nanoinformatics: an emerging area of information technology at the intersection of bioinformatics, computational chemistry and nanobiotechnology [J].

Gonzalez-Nilo, Fernando ;

Perez-Acle, Tomas ;

Guinez-Molinos, Sergio ;

Geraldo, Daniela A. ;

Sandoval, Claudia ;

Yevenes, Alejandro ;

Santos, Leonardo S. ;

Felipe Laurie, V. ;

Mendoza, Hegaly ;

Cachau, Raul E. .

BIOLOGICAL RESEARCH, 2011, 44 (01) :43-51

[12] Intramolecular and lattice melting in n-alkane monolayers:: An analog of melting in lipid bilayers [J].

Hansen, FY ;

Herwig, KW ;

Matthies, B ;

Taub, H .

PHYSICAL REVIEW LETTERS, 1999, 83 (12) :2362-2365

[13] Molecular dynamics simulation of a polymer melt/solid interface: Local dynamics and chain mobility in a thin film of polyethylene melt adsorbed on graphite [J].

Harmandaris, VA ;

Daoulas, KC ;

Mavrantzas, VG .

MACROMOLECULES, 2005, 38 (13) :5796-5809

[14] Ordering at solid-liquid interfaces between dissimilar materials [J].

Hashibon, A ;

Adler, J ;

Finnis, MW ;

Kaplan, WD .

INTERFACE SCIENCE, 2001, 9 (3-4) :175-181

[15] Molecular ordering and domain morphology of molecularly thin triacontane films at SiO2/air interfaces [J].

Holzwarth, A ;

Leporatti, S ;

Riegler, H .

EUROPHYSICS LETTERS, 2000, 52 (06) :653-659

[16] VMD: Visual molecular dynamics [J].

Humphrey, W ;

Dalke, A ;

Schulten, K .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1996, 14 (01) :33-38

[17] Alkyl-Based Surfactants at a Liquid Mercury Surface: Computer Simulation of Structure, Self-Assembly, and Phase Behavior [J].

Iakovlev, Anton ;

Bedrov, Dmitry ;

Mueller, Marcus .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 7 (08) :1546-1553

[18] Structural order in liquids induced by interfaces with crystals [J].

Kaplan, Wayne D. ;

Kauffmann, Yaron .

ANNUAL REVIEW OF MATERIALS RESEARCH, 2006, 36 :1-48

[19] Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types [J].

Klauda, Jeffery B. ;

Venable, Richard M. ;

Freites, J. Alfredo ;

O'Connor, Joseph W. ;

Tobias, Douglas J. ;

Mondragon-Ramirez, Carlos ;

Vorobyov, Igor ;

MacKerell, Alexander D., Jr. ;

Pastor, Richard W. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (23) :7830-7843

[20] Surface induced ordering effects in soft condensed matter systems [J].

Lang, P .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 16 (23) :R699-R720

← 1 2 3 4 5 →