Molecular dynamics simulation ofn‐nonadecane in urea inclusion compound. II. Rotational distribution and elastic incoherent structure factor

1996 ◽  
Vol 105 (4) ◽  
pp. 1529-1536 ◽  
Author(s):  
Marc Souaille ◽  
François Guillaume ◽  
Jeremy C. Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structure Factor ◽  
Inclusion Compound ◽  
Dynamics Simulation ◽  
Urea Inclusion Compound ◽  
Rotational Distribution ◽  
Urea Inclusion ◽  
Compound Ii

Molecular dynamics simulation study of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound

2000 ◽  
Vol 261 (1-2) ◽  
pp. 125-135 ◽  
Author(s):  
Jean-Christophe Soetens ◽  
Arnaud Desmedt ◽  
François Guillaume ◽  
Kenneth D.M. Harris
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Inclusion Compound ◽  
Dynamics Simulation ◽  
Guest Molecules

A Two-Dimensional Structure Factor Calculation for the Cu-1 Plane in YBa2Cu3O6

1998 ◽  
Vol 12 (29n31) ◽  
pp. 3091-3094
Author(s):  
Taner Edis ◽  
J. D. Fan ◽  
D. Bagayoko ◽  
J. T. Wang
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Structure Factor ◽  
Dynamics Simulation ◽  
Square Lattice ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
2D Structure ◽  
Screened Coulomb Potential

The anisotropic radial distribution function and two-dimensional (2D) structure factor was calculated for the Cu-1 plane in YBa2Cu3O 6+x when x ≈ 0, based on data generated by a molecular dynamics simulation. The results indicate a stable square lattice and support the validity of layered two-dimensional screened Coulomb potential used in the simulation.

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