MOLECULAR-DYNAMICS SIMULATIONS OF THE EFFECT OF ADSORPTION ON SIO2 SURFACES

被引：40

作者：

ATHANASOPOULOS, DC ^{[1
]}

GAROFALINI, SH ^{[1
]}

机构：

[1] RUTGERS STATE UNIV,MOLEC SCI LAB,PISCATAWAY,NJ 08855

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 05期

关键词：

D O I：

10.1063/1.462958

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：

Molecular dynamics computer simulations were used to study the adsorption of model Pt on silica and the effect of this adsorption on the structure of the silica surface. Silica glass and amorphized crystalline surfaces were used as the silica substrates. Results showed a 5-6 angstrom thick adsorbate/substrate interface and an approximately 1 angstrom compression of the substrate surface caused by the presence of the adsorbate film. A significant decrease in the Si-O-Si bond-angle distribution was observed as a result of the adsorption. The shift to smaller bond angles was caused by a distortion of the siloxane bonds in five- and six-membered rings rather than the formation of small sized rings. The smaller bond angles indicate that more reactive sites may exist in the surface.

引用

页码：3775 / 3780

页数：6

共 50 条

[31] COMPARISON OF ALPO4 AND SIO2 GLASS STRUCTURES USING MOLECULAR-DYNAMICS
VARSHNEYA, AK
BUSBEY, RF
SOULES, TF
[J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 1985, 69 (2-3) : 381 - 385
[32] MOLECULAR-DYNAMICS OF THIN LUBRICANT FILMS ON SOL-GEL SIO2 SURFACES FOR THIN-FILM MAGNETIC DISKS
YANAGISAWA, M
[J]. TRIBOLOGY TRANSACTIONS, 1994, 37 (03): : 629 - 635
[33] Investigation of Thermal Expansion of Polyimide/SiO2 Nanocomposites by Molecular Dynamics Simulations
Komarov, Pavel V.
Chiu, Yu-Tsung
Chen, Shih-Ming
Reineker, Peter
[J]. MACROMOLECULAR THEORY AND SIMULATIONS, 2010, 19 (01) : 64 - 73
[34] Molecular dynamics simulations of the effect of shape and size of SiO2 nanoparticle dopants on insulation paper cellulose
Tang, Chao
Zhang, Song
Li, Xu
Zhou, Qu
[J]. AIP ADVANCES, 2016, 6 (12):
[35] Investigation of the thermal conductivity of SiO2 glass using molecular dynamics simulations
Yang, Yongjian
Tokunaga, Hirofumi
Hayashi, Kazutaka
Ono, Madoka
Mauro, John C.
[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2024, : 7836 - 7849
[36] Effect of Bonded Interfacial Structure on Mechanical Properties of Polyimide/SiO2 Composites: Molecular Dynamics Simulations
Wang, Yu
Yang, Wenlong
Liu, Xinmei
Lin, Jiaqi
Sun, Hongguo
[J]. MACROMOLECULAR THEORY AND SIMULATIONS, 2020, 29 (01)
[37] Molecular dynamics simulations of the structure of latent tracks in quartz and amorphous SiO2
Pakarinen, Olli H.
Djurabekova, Flyura
Nordlund, Kai
Kluth, Patrick
Ridgway, Mark C.
[J]. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2009, 267 (8-9): : 1456 - 1459
[38] Estimation of the free energy of adsorption of a polypeptide on amorphous SiO2 from molecular dynamics simulations and force spectroscopy experiments
Meissner, Robert Horst
Wei, Gang
Ciacchi, Lucio Colombi
[J]. SOFT MATTER, 2015, 11 (31) : 6254 - 6265
[39] Effect of correlation on viscosity and diffusion in molecular-dynamics simulations
Meyer, Edmund R.
Kress, Joel D.
Collins, Lee A.
Ticknor, Christopher
[J]. PHYSICAL REVIEW E, 2014, 90 (04):
[40] MOLECULAR-DYNAMICS SIMULATIONS OF DESORPTION
JANSEN, APJ
[J]. SURFACE SCIENCE, 1992, 272 (1-3) : 193 - 197

← 1 2 3 4 5 →