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Structural modeling for applications of dynamic x-ray diffraction in biological molecules and technological materials

Grant number: 19/11564-9
Support Opportunities:Scholarships in Brazil - Scientific Initiation
Start date: August 01, 2019
End date: December 31, 2020
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Sérgio Luiz Morelhão
Grantee:Rafaela Felix da Silva Penacchio
Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Dynamic X-ray diffraction offers unprecedented possibilities in terms of structural resolution. But, successful applications of the technique are limited by the need of choosing in advance the cases of simultaneous diffraction appropriate to solve structural details relevant to the properties of the systems under investigation (details that are inaccessible by conventional techniques). Based on variations in model structures, a series of computational routines will be developed to show if certain details of the structures, such as small fluctuations of ionic charges and differences in atomic displacement parameters, can be solved by the technique in question. We aim to create an integrated platform of computational routines that facilitates the preliminary studies necessary for the application of dynamic X-ray diffraction in diverse systems.

News published in Agência FAPESP Newsletter about the scholarship:
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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
VALERIO, ADRIANA; PENACCHIO, RAFAELA F. S.; ESTRADIOTE, MAURICIO B.; CANTARINO, MARLI R.; GARCIA, FERNANDO A.; MORELHAO, SERGIO L.; RAFTER, NIAMH; KYCIA, STEFAN W.; CALLIGARIS, GUILHERME A.; REMEDIOS, CLAUDIO M. R.. Phonon scattering mechanism in thermoelectric materials revised via resonant x-ray dynamical diffraction. MRS COMMUNICATIONS, v. 10, n. 2, p. 265-271, . (18/00303-7, 19/15574-9, 19/11564-9)