Molecular Structure of Surface-Active Salt Solutions:  Photoelectron Spectroscopy and Molecular Dynamics Simulations of Aqueous Tetrabutylammonium Iodide†

2004 ◽  
Vol 108 (38) ◽  
pp. 14558-14564 ◽  
Author(s):  
Bernd Winter ◽  
Ramona Weber ◽  
Philipp M. Schmidt ◽  
Ingolf V. Hertel ◽  
Manfred Faubel ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Salt Solutions ◽  
Active Salt ◽  
Tetrabutylammonium Iodide ◽  
Surface Active ◽  
Dynamics Simulations

scholarly journals Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

2016 ◽  
Vol 144 (15) ◽  
pp. 154704 ◽  
Author(s):  
Giorgia Olivieri ◽  
Krista M. Parry ◽  
Cedric J. Powell ◽  
Douglas J. Tobias ◽  
Matthew A. Brown
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Quantitative Interpretation ◽  
X Ray ◽  
Dynamics Simulations

Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations ofN-Methylacetamide in Aqueous Salt Solutions

2010 ◽  
Vol 114 (2) ◽  
pp. 1213-1220 ◽  
Author(s):  
Jan Heyda ◽  
Jordan C. Vincent ◽  
Douglas J. Tobias ◽  
Joachim Dzubiella ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Peptide Bond ◽  
Salt Solutions ◽  
Ion Specificity ◽  
Aqueous Salt Solutions ◽  
Dynamics Simulations

Surface structure of organoclays as examined by X-ray photoelectron spectroscopy and molecular dynamics simulations

Clay Minerals ◽  
2015 ◽  
Vol 50 (3) ◽  
pp. 353-367 ◽  
Author(s):  
B. Schampera ◽  
R. Solc ◽  
S.K. Woche ◽  
R. Mikutta ◽  
S. Dultz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Md Simulations ◽  
Organic Cations ◽  
Conformational Structure ◽  
Xps Spectra ◽  
X Ray ◽  
Dynamics Simulations ◽  
External Interface

AbstractOrganoclays are sorbent materials prepared from clays by exchanging inorganic with organic cations. Their properties depend on the loading and conformational structure of the organic cations, but little information is available about the surface structures of organoclays. In this work, X-ray photoelectron spectroscopy (XPS) and classical molecular dynamics (MD) simulations are combined to characterize the external interface of an organoclay prepared from hexadecylpyridinium (HDPy+) and bentonite. The XPS survey spectra show well the varying elemental composition of the surface with increasing amount of surfactant, showing a decreasing contribution of clay-derived elements with increasing organic coverage. The high-resolution C 1s XPS spectra depict sensitively the surface arrangement of the surfactant. In combination with MD simulations, the results implied a monolayer coating for low surfactant coverage and a disordered bilayer arrangement at high surfactant uptakes. Molecular dynamics simulations showed that for very high cation uptake a quasi-paraffin-like configuration is also possible. The combination of experimental and modelling methods yielded congruent information on the molecular-scale arrangement of organic cations at the organoclay surfaces and the controlling mechanisms.

Effect of Two Dental Restorative Materials on Adhesion and Molecular Structure of Oral Bacteria

2020 ◽  
Vol 20 (8) ◽  
pp. 4643-4647
Author(s):  
Shuai Xu ◽  
Junfeng Guo ◽  
Junjie Huang ◽  
Gang Zhang ◽  
Yinghui Tan
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Substrate Surface ◽  
Oral Bacteria ◽  
Oral Rehabilitation ◽  
Dental Restorative Materials ◽  
Restorative Materials ◽  
Dynamics Simulations ◽  
Dental Restorative

Dental restorative materials are widely used to repair teeth and dentition defects. However, the dental restorative materials tend to react with oral bacteria when they are exposed to oral conditions, which leads to a change in the oral microecology. Herein, we have employed molecular dynamics simulations to investigate the interaction between different dental restorative materials and oral bacteria. It was found that the staphylococcal protein A (SPA) is more likely to attach on the surface of silicon carbide (SiC) substrate than hematite (Fe2O3) substrate surface. Furthermore, the tightly adhesion and accumulation of SPA on SiC surface changes the molecular structure of SPA, which will induce a change in the oral microecology. This study has demonstrated that the adhesion and molecular structure of oral bacteria is strongly dependent on dental restorative materials by molecular dynamics simulations, and Fe2O3 is more suitable to be a dental restorative material. It is therefore believed that molecular dynamics simulations can be used to further screen suitable materials for oral rehabilitation.

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