Exploring cooperative porosity in organic cage crystals using in situ diffraction and molecular simulations

2021 ◽  
Author(s):  
Linjiang Chen ◽  
Yu Che ◽  
Andrew I. Cooper ◽  
Samantha Y. Chong
Keyword(s):  
Molecular Simulations ◽  
Sulphur Hexafluoride ◽  
In Situ Diffraction

A porous organic cage crystal, α-CC2, shows unexpected adsorption of sulphur hexafluoride (SF6) in its cage cavities, which was investigated and rationalized using in situ diffraction and molecular simulations.

scholarly journals In-situ diffraction experiments at the Photon Factory MX beamlines

2014 ◽  
Vol 70 (a1) ◽  
pp. C500-C500
Author(s):  
Yusuke Yamada ◽  
Naohiro Matsugaki ◽  
Masahiko Hiraki ◽  
Ryuichi Kato ◽  
Toshiya Senda
Keyword(s):  
Gas Flow ◽  
Active Area ◽  
Array Detector ◽  
Data Sets ◽  
Diffraction Experiment ◽  
X Ray ◽  
Photon Factory ◽  
Large Active Area ◽  
In Situ Diffraction

Crystallization trial is one of the most important but time-consuming steps in macromolecular crystallography. Once a crystal appears in a certain crystallization condition, the crystal is typically harvested from the crystallization drop, soaked into a cryoprotection buffer, flash-cooled with a liquid nitrogen or cold gas flow and finally evaluated its diffraction quality by an X-ray beam. During these long process, crystal may be damaged and the result from the diffraction experiment does not necessarily reflect a nature of the crystal. On in-situ diffraction experiment, where a crystal in a crystallization drop is directly irradiated to an X-ray beam, a diffraction image from a crystal without any external factors such as harvesting and cryoprotection and, as a result, a nature of crystal can be evaluated quickly. In the Photon Factory, a new table-top diffractometer for in-situ diffraction experiments has been developed. It consists of XYZ translation stages with a plate handler, on-axis viewing system with a large numeric aperture and a plate rack where ten crystallization plates can be placed. These components sit on a common plate and it is placed on the existing diffractometer table in the beamline endstation. The CCD detector with a large active area and a pixel array detector with a small active area are used for acquiring diffraction images from crystals. Dedicated control software and user interface were also developed. Since 2014, user operation of the new diffractometer was started and in-situ diffraction experiments were mainly performed for evaluations of crystallization plates from a large crystallization screening project in our facility. BL-17A [1], one of micro-focus beamlines at the Photon Factory, is planned to be upgraded in March 2015. With this upgrade, a new diffractometer, which has a capability to handle a crystallization plate, will be installed so that diffraction data sets from crystals in crystallization drop can be collected.

In-situ diffraction based observations of slip near phase boundaries in titanium through micropillar compression

2021 ◽  
pp. 111695
Author(s):  
Tea-Sung Jun ◽  
Ayan Bhowmik ◽  
Xavier Maeder ◽  
Giorgio Sernicola ◽  
Tommaso Giovannini ◽  
...  
Keyword(s):  
Phase Boundaries ◽  
Micropillar Compression ◽  
In Situ Diffraction

scholarly journals Progress Report for In-situ Diffraction from Hohlraum-driven Shock Waves in Solids

2003 ◽  
Author(s):  
Matthew S. Schneider ◽  
Marc A. Meyers ◽  
Bimal Kad
Keyword(s):  
Shock Waves ◽  
Progress Report ◽  
In Situ Diffraction

scholarly journals Promises and pitfalls of In-situ diffraction

2014 ◽  
Vol 70 (a1) ◽  
pp. C1140-C1140
Author(s):  
James Holton
Keyword(s):  
Protein Crystal ◽  
Main Beam ◽  
X Rays ◽  
Thin Walls ◽  
Future Success ◽  
Crystallization Experiment ◽  
Cryo Preservation ◽  
Dry Out ◽  
In Situ Diffraction

The ultimate test of any crystallization experiment is how well the crystals (if any) diffract x-rays. In particular, we would like this diffraction data to be as free from caveats as possible, so that we know one condition really does produce better crystals than another, and not that we had a great crystal somewhere, but it was messed up in the harvesting and cryo-preservation process. So why doesn't everyone do in-situ diffraction? The reason is because of background. The principle impediment to observing weak high-resolution spots is that they get lost in the background scattering, so every effort must be made to minimize it. Unfortunately, plastic, water, oil, amorphous protein and protein crystal all generate a similar number of background x-rays per unit thickness. This is because they are all made of similarly light elements (oxygen, carbon, nitrogen) and have similar densities (0.9 to 1.2 g/cm^3). There is no such thing as a "low background" material, and everything the main beam touches on its way in, through and out of whatever is holding the crystal generates background. This is why loop mounts are so popular: the total path of the x-rays through non-crystalline stuff in a typical loop mount is generally not much thicker than the crystal, and reducing this thickness further has diminishing returns because the background is now dominated by that from disorder in the crystal lattice itself. So, why not make ultra-thin in-situ trays? Not only are thin walls difficult to manufacture cheaply, but they also dry out a lot faster, which is problematic for growing the crystals in the first place. The future success of in-situ diffraction requires trays that are not only thin-walled and low-permeability, but cheap.

In situ diffraction studies of the phase selection in undercooled Ti–Fe–Si–O melts

2006 ◽  
Vol 286 (1) ◽  
pp. 146-151 ◽  
Author(s):  
O. Heinen ◽  
D. Holland-Moritz ◽  
D.M. Herlach ◽  
K.F. Kelton
Keyword(s):  
Phase Selection ◽  
In Situ Diffraction

In situ diffraction study of thermal decomposition in Maxthal Ti2AlC

2011 ◽  
Vol 509 (1) ◽  
pp. 172-176 ◽  
Author(s):  
W.K. Pang ◽  
I.M. Low ◽  
B.H. O’Connor ◽  
V.K. Peterson ◽  
A.J. Studer ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Diffraction Study ◽  
In Situ Diffraction

Identification of Intermediates in Zeolite‐Catalyzed Reactions by In Situ UV/Vis Microspectroscopy and a Complementary Set of Molecular Simulations

2013 ◽  
Vol 19 (49) ◽  
pp. 16595-16606 ◽  
Author(s):  
Karen Hemelsoet ◽  
Qingyun Qian ◽  
Thierry De Meyer ◽  
Kristof De Wispelaere ◽  
Bart De Sterck ◽  
...  
Keyword(s):  
Molecular Simulations ◽  
Complementary Set ◽  
Catalyzed Reactions

C-rich micro/mesoporous Si(B)OC: In situ diffraction analysis of the HF etching process

2013 ◽  
Vol 172 ◽  
pp. 125-130 ◽  
Author(s):  
Gian Domenico Sorarù ◽  
Raquel Pena-Alonso ◽  
Matteo Leoni
Keyword(s):  
Diffraction Analysis ◽  
Etching Process ◽  
In Situ Diffraction
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