Engineering Neutron Diffraction Data Analysis with Inverse Neural Network Modeling

2013 ◽  
Vol 772 ◽  
pp. 39-44
Author(s):  
Baris Denizer ◽  
Ersan Üstündag ◽  
Halil Ceylan ◽  
Li Li ◽  
Seung Yub Lee

Integration of engineering neutron diffraction data analysis and solid mechanics modeling is a powerful method to deduce in-situ constitutive behavior of materials. Since diffraction data originates from spatially discrete subsets of the material volume, extrapolation of the data to the behavior of the overall sample is non-trivial. The finite element model has been widely used for interpreting diffraction data by optimizing model parameters via iterative processes. In order to maximize the rigor of such analysis and to increase fitting efficiency and accuracy, we have developed an optimization algorithm based on the neural network architecture. The inverse neural network model reveals parameter sensitivity quantitatively during a training process, and yields more accurate phase specific constitutive laws of the composite materials compared to the conventional method once networks are successfully trained.

2001 ◽  
Vol 56 (12) ◽  
pp. 825-831 ◽  
Author(s):  
P. P. Nath ◽  
S. Sarkar ◽  
P. S. R. Krishna ◽  
R. N. Joarder

Abstract An analysis of neutron diffraction data of liquid deuterated terr-butanol at room temperature to determine its molecular conformation is presented. Being a big molecule of 15 sites, the analysis is tricky and needs careful consideration. The resulting molecular parameters are compared with those obtained from other experimental data analysis and model calculations. The information about the intermolecular structural correlations, hydrogen-bonded molecular association in particular is also obtained from the diffraction data analysis. -PACS number: 61.25


Author(s):  
G. E. Bacon ◽  
D. H. Titterton ◽  
C. R. Walker

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


1995 ◽  
Vol 236 (1-2) ◽  
pp. 1-7 ◽  
Author(s):  
Haluk Resat ◽  
Enci Zhong ◽  
Harold L. Friedman

2010 ◽  
Vol 43 (5) ◽  
pp. 1113-1120 ◽  
Author(s):  
Esko Oksanen ◽  
François Dauvergne ◽  
Adrian Goldman ◽  
Monika Budayova-Spano

H atoms play a central role in enzymatic mechanisms, but H-atom positions cannot generally be determined by X-ray crystallography. Neutron crystallography, on the other hand, can be used to determine H-atom positions but it is experimentally very challenging. Yeast inorganic pyrophosphatase (PPase) is an essential enzyme that has been studied extensively by X-ray crystallography, yet the details of the catalytic mechanism remain incompletely understood. The temperature instability of PPase crystals has in the past prevented the collection of a neutron diffraction data set. This paper reports how the crystal growth has been optimized in temperature-controlled conditions. To stabilize the crystals during neutron data collection a Peltier cooling device that minimizes the temperature gradient along the capillary has been developed. This device allowed the collection of a full neutron diffraction data set.


2005 ◽  
Vol 387 (1-2) ◽  
pp. L8-L10 ◽  
Author(s):  
A. Gil ◽  
B. Penc ◽  
J. Hernandez-Velasco ◽  
E. Wawrzyńska ◽  
A. Szytuła

ChemInform ◽  
2005 ◽  
Vol 36 (15) ◽  
Author(s):  
A. Gil ◽  
B. Penc ◽  
J. Hernandez-Velasco ◽  
E. Wawrzynska ◽  
A. Szytula

1995 ◽  
Vol 213-214 ◽  
pp. 465-467 ◽  
Author(s):  
U. Bafile ◽  
F. Barocchi ◽  
E. Guarini ◽  
R. Magli ◽  
M. Zoppi

Sign in / Sign up

Export Citation Format

Share Document