Materials Literature
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Scientific experiments that require the need to use extreme sample environments are ideally suited for neutron experiments due to the high penetration and non-destructive nature of biomass. The Bio-SANS instrument at Oak Ridge National Laboratory has developed a pressure cell that allows to heat the cell up to 300 C a…
Understanding the function of disordered proteins or soft-matter complexes requires understanding of their conformational ensembles. However, experimental data alone is often insufficient for defining all degrees of freedom of such systems, whereas simulations may be biased by poor sampling or force field limitations.…
Actins are among the most abundant proteins in cells. They form filaments, which are involved in essential processes in the cell, including cell division, transport, motility, and structural functions. Polymerization involves a transition of monomeric (G-form) actin to the filamentous F-form. Conformational changes up…
Many framework materials such as metal-organic frameworks (MOF) or porous coordination polymers (PCPs) are synthesized as polycrystalline powders, which are too small for structure determination by single crystal X-ray diffraction (SCXRD). Here, we show that a three-dimensional (3D) electron diffraction method, namely…
A perovskite LaCoO3 was prepared by combustion and citrate-gel methodsin order to test its possible application as a chemical sensor. The crystal evolution, structure, composition, texture, morphology, and particle size were analyzed by X-ray diffraction, BET and scanning electron microscopies. The effects of doped Sr…
A special advantage of protein crystallography is quick determination of target proteins for biological science and high-throughput structure determination of a large number of protein-compound complexes for pharmaceutical science. To achieve the quick structure determination, utilization of well-experienced protein c…
There is a misconception in the literature (Gruene, [i]et. al.[/i], 2018) that one needs crystals as large as 50 m on a side to perform single X-ray diffraction studies. It has also been suggested that MicroED measurements are needed to probe smaller samples. In this presentation, we will demonstrate that this is simp…
The Independent Atom Model (IAM) provides a good estimate for the most of routine crystallographic research. A charge density approach, which additionally describes bonding electrons, requires very high quality data in order to obtain meaningful results. Here we address a 'gray area' of good quality datasets with 0.5-…
SHAPES is a computer program intended for the convenient, efficient and reliable reconstruction of protein molecular envelopes from x-ray solution scattering data (J.Badger, J. Appl. Cryst. (2019) 52, 937-944). The program represents the protein volume using a set of volume-filling elements ('beads') that interact wit…
This work uses neutron scattering to characterize a metastable crystalline phase of germanium recovered from high pressure. Such metastable phases of silicon and germanium exhibit interesting functionality. They could potentially yield a Si or Ge structure with ideal band gap characteristics for solar power conversion…
A significant problem in biological X-ray crystallography is the radiation chemistry caused by the incident X-ray beam. This produces both global and site-specific damage. Global damage manifests itself in the decay of the diffraction pattern and data processing parameters. Site specific damage targets glutamates, asp…
We present structural data and chemical decomposition studies for seven CuCN network structures that include protonated alkylethanolamine derivatives as guest cations. Each 3D anionic polymeric structure is built from cyanide-bridged Cu atoms and is distinct from the others. All structures include cuprophilic pairs of…
Single-crystal X-ray structure determination is a critical component to research programs in many science and engineering fields. Unlike other chemical characterization techniques that are commonly presented in considerable depth in undergraduate degree programs, most students receive, at best, a cursory overview of t…
Materials discovery can be accelerated by the development of synthesis methods and in-situ characterization techniques allowing for the rapid "screening" of multicomponent systems. However, the sluggish kinetics of solidstate reactions entails the necessity of high temperatures and long annealing times, often leading…
Solid solution (mixed crystal) is a crystal containing a second constituent (with a variable ratio) which fits into and is distributed in the lattice of the host crystal (IUPAC). It is widely found among inorganic substances, but rarely among organic compounds because it generally forms an amorphous solid or, at best,…
Modern crystallographic refinement methods treat each atom in a molecule as neutral with spherical electron density. Atoms, however, exhibit partial atomic charges arising from intramolecular forces via bonding. These partial charges are crucial for understanding electronic structure and bulk physical properties of mo…
The investigation of topologically non-trivial surface states is at the forefront of condensed matter physics and material science. Of particular interest is the concurrence of non-trivial topology with superconductivity which has sparked both fundamental questions about the intersection of these phenomena and reveale…
We studied the effect of pressure on atacamite, Cu2Cl(OH)3, to 8.79 GPa using single-crystal X-ray diffraction. Atacamite, crystallizes in orthorhombic space group Pnma with a = 6.0323(1) , b = 6.8672(2) , c = 9.1207(5) , V= 377.018(8) ^3, and Z = 4. The (OH)3Cl group forms a tetrahedron, O3Cl, with two H(2) atoms pos…
Of interest in understanding electronic structure, bulk physical properties, enthalpies of phase changes, dipole moments, and numerous other properties of molecules, is the determination of realistic partial atomic charges on atoms. Atoms may take on partial positive or negative charges due to polar covalent bonds, co…
Since it is not typically part of the syllabus for crystallagraphy courses, the topic of neutron diffraction can nicely be supplemented through summer schools. Even less discussed is a special application of neutron diffraction in the area of magnetism. I will discuss the summer schools that I have participated in aim…