scholarly journals The structure of liquid calcium aluminates as investigated by neutron and high-energy x-ray diffraction in combination with molecular dynamics simulation methods

2012 ◽  
Vol 24 (9) ◽  
pp. 099501 ◽  
Author(s):  
James W E Drewitt ◽  
Sandro Jahn ◽  
Viviana Cristiglio ◽  
Aleksei Bytchkov ◽  
Marlène Leydier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
High Energy ◽  
Dynamics Simulation ◽  
Simulation Methods ◽  
X Ray Diffraction ◽  
X Ray ◽  
Calcium Aluminates ◽  
Liquid Calcium ◽  
Structure Of Liquid

Investigation of the Structure of Liquid Pyridine: a Molecular Dynamics Simulation, an RISM, and an X-ray Diffraction Study

1996 ◽  
Vol 51 (7) ◽  
pp. 859-866 ◽  
Author(s):  
Imre Bakó ◽  
Tamás Radnai ◽  
Gábor Pálinkás
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Local Order ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Correlation Times ◽  
X Ray ◽  
Structure Of Liquid

Abstract The structure of liquid pyridine is investigated by molecular dynamics simulation and the RISM integral equation methods. The calculated total radial distribution functions (RDF) are compared with the experimental RDF’s, obtained by X-ray diffraction measurement. It is shown that the local structure of liquid pyridine is mainly determined by the dipole-dipole interaction between the molecules. The local order is characterized by the pair distribution functions, angular correlation functions and orientational distributions. Dynamical properties (self-diffusion coefficients, rotational correlation times and reorientational correlation times) calculated on the basis of MD results are in good agreement with experimental data.

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