Probing Molecular Dynamics with Laser Photoelectron Spectroscopy

1988 ◽  
pp. 181-187
Author(s):  
Ellen Sekreta ◽  
Charles W. Wilkerson ◽  
Meiying Hou ◽  
James P. Reilly
Keyword(s):  
Molecular Dynamics ◽  
Photoelectron Spectroscopy

Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method

1999 ◽  
Vol 110 (8) ◽  
pp. 3736-3747 ◽  
Author(s):  
Victor S. Batista ◽  
Martin T. Zanni ◽  
B. Jefferys Greenblatt ◽  
Daniel M. Neumark ◽  
William H. Miller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Photoelectron Spectroscopy ◽  
Simulation Method ◽  
Dynamics Simulation

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

Discerning vibronic molecular dynamics using time-resolved photoelectron spectroscopy

Nature ◽  
10.1038/43410 ◽  
1999 ◽  
Vol 401 (6748) ◽  
pp. 52-54 ◽  
Author(s):  
Valérie Blanchet ◽  
Marek Z. Zgierski ◽  
Tamar Seideman ◽  
Albert Stolow
Keyword(s):  
Molecular Dynamics ◽  
Photoelectron Spectroscopy ◽  
Time Resolved

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.

scholarly journals Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics

2014 ◽  
Vol 118 (25) ◽  
pp. 7119-7127 ◽  
Author(s):  
Josephina Werner ◽  
Erik Wernersson ◽  
Victor Ekholm ◽  
Niklas Ottosson ◽  
Gunnar Öhrwall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Comparative Study ◽  
Photoelectron Spectroscopy ◽  
Ammonium Ions ◽  
Surface Behavior
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