报告题目：New directions for in-situ and operando studies of soft matter systems through core-level spectroscopies (XAS, XPS, XRS, RIXS) of low-Z elements

报 告 人：Prof. Sven L. M. Schroeder

　　School of Chemical and Process Engineering, University of Leeds, UK;

　　DIAMOND Light Source Ltd., Harwell Science and Innovation Campus, UK

报告时间：2017年12月15日 下午2点半

报告地点：张江科研楼102室

Abstract:

The emergence of ambient pressure operation technologies is opening up core level spectroscopies to new analytical applications. Starting from the use of soft X-ray spectroscopies for studies of pharmaceutical dosage forms, I will highlight a range of new applications in the context of organic materials and formulated product characterisation, including crystalline powder processing, origins of variations in drug bioavailability and interfacial processes related to the stability of formulated products. I will show how X-ray photoelectron spectroscopy (XPS) readily distinguishes proton transfer from H-bonding in organic materials, complementing X-ray diffraction and solid-state NMR methods. Combined XPS and near-edge X-ray absorption fine-structure (NEXAFS) measurements are readily linked with density functional theory (DFT) to provide reliable and highly precise understanding of intermolecular bonding in condensed matter. There is a vast range of potential uses for studying the local chemical and structural environment in solutions, for example to characterise nucleation processes and quantitative bond length determination based on NEXAFS σ* shape resonance analysis. In combination with computational modelling by DFT incisive analysis of solute-solvent and solute-solute interactions can be achieved, which can be further enhanced by complementary resonant and non-resonant X-ray scattering analysis of core level states.

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