Interpretation and analysis of diffuse scattering using Monte Carlo simulation

D. J. Goossens, T. R. Welberry, A. P. Heerdegen
2011 Acta Crystallographica Section A Foundations of Crystallography  
Poster Sessions C420 contractions and anomalous domain structures were observed. By substiduting D 2 O at fixing the water concentration, the anomalies disappeared gradually. On the other hand, the quenched mixtures of RTILs-H 2 O show a curious "double glass transition". [6][7][8][9] Bonding nature of hydrogen plays an important role both on crystal and glassy states. Recently, we found hierarchal structure in the [DEME] [BF 4 ]-H 2 O system by small angle X-ray scattering, "prepeak" and
more » ... pal peak on the X-ray diffraction and optical absorption in UV-vis region. [10] Even at liquid state, water-mediated heterogeneous fluctuations are dominant. Furthermorre, nearlyfree hydrogen bonded water in Raman spectra is detected below 80 mol% H 2 O mixtures. Water network over the medium-range is key to comprehend the complicated behaviors. Single crystal structure determination from Bragg diffraction has become a largely routine operation. The information obtained is limited, however: it is the average over time and space of all crystallographic
doi:10.1107/s0108767311089458 fatcat:pdfu6rsnfvgxbmwzxc6jsupcqa