scholarly journals First- and second-order thermal diffuse scattering (TDS) intensity in molecular crystals: influence on crystal structure parameters

1985 ◽  
Vol 41 (5) ◽  
pp. 491-494 ◽  
Author(s):  
A. Criado ◽  
A. Conde ◽  
R. Márquez
Keyword(s):  
Crystal Structure ◽  
Diffuse Scattering ◽  
Molecular Crystals ◽  
Second Order ◽  
Structure Parameters ◽  
Thermal Diffuse Scattering ◽  
Thermal Diffuse

Diffuse scattering from crystals of glycolic acid

1975 ◽  
Vol 142 (5-6) ◽  
Author(s):  
Rajendra Lal Banerjee ◽  
Jharna Banerjee ◽  
François Söler
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Diffuse Scattering ◽  
Glycolic Acid ◽  
Special Kind ◽  
Crystal Structure Analysis ◽  
Thermal Motion ◽  
X Rays ◽  
Thermal Diffuse Scattering ◽  
Thermal Diffuse

AbstractFrom numerous experimental and theoretical studies of the thermal diffuse scattering of x-rays by molecular crystals, it follows that the loosely bound molecules in these crystals may undergo translational and librational oscillations as rigid units and as a result of this type of thermal motion a special kind of extended, continuous, diffuse scattering domains may appear in the diffraction pattern. A recent neutron crystal-structure analysis of glycolic acid suggests that the thermal motion in this crystal is of the type mentioned above. But the studies of the diffuse scattering pattern from the glycolic-acid crystal carried out in this work show that the extended, continuous, diffuse scattering domains that characterize this type of thermal motion are far too weak compared to their expected theoretical values as calculated on the basis of the thermal parameters evaluated by the method of crystal-structure analysis. A probable explanation is given for this disagreement between the experimental and theoretical results.

On the use of molecular dynamics simulation to calculate X-ray thermal diffuse scattering from molecular crystals

2015 ◽  
Vol 48 (5) ◽  
pp. 1420-1428 ◽  
Author(s):  
E. J. Chan
Keyword(s):  
Molecular Dynamics ◽  
Diffuse Scattering ◽  
Molecular Crystals ◽  
Dynamics Simulation ◽  
Thermal Diffuse Scattering ◽  
X Ray ◽  
Interaction Terms ◽  
Functional Forms ◽  
Dynamics Simulations ◽  
Thermal Diffuse

The use of molecular dynamics simulations to calculate the thermal diffuse scattering from X-ray diffraction experiments on molecular crystals is described, using the crystal structure of aspirin form I as an example system. Parameter settings that do not affect the actual simulation are varied in order to examine the effect on the final calculated diffraction pattern, and thus roughly determine a range for general settings that might be used in further experiments targeted at tailoring parameters associated with the functional forms for dispersion interaction terms commonly used in molecular simulation force fields. The proposed method is compared with that of the more widely accepted Monte Carlo technique, and possible advantages and drawbacks for the use of either method are discussed.

A neutron-diffraction study of potassium bromide

1973 ◽  
Vol 137 (4) ◽  
Author(s):  
G. E. Bacon ◽  
D. H. Titterton ◽  
C. R. Walker
Keyword(s):  
Neutron Diffraction ◽  
Diffraction Data ◽  
Diffuse Scattering ◽  
Scattering Amplitude ◽  
Coherent Scattering ◽  
Neutron Diffraction Study ◽  
Potassium Bromide ◽  
Neutron Diffraction Data ◽  
Thermal Diffuse Scattering ◽  
Thermal Diffuse

AbstractNeutron-diffraction data have been collected from a KBr single crystal. 380 reflections were measured, reducing to 23 when averaged over equivalents. Data were corrected for extinction and thermal diffuse scattering and refinement yielded a neutron coherent scattering amplitude

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