Publikace detail

Extended theoretical analysis of crystallisation kinetics being studied by in situ XRD

Autoři: Svoboda Roman

Rok: 2020

Druh publikace: článek v odborném periodiku

Název zdroje: Philosophical Magazine

Název nakladatele: Taylor & Francis Ltd.

Místo vydání: Abingdon

Strana od-do: 713-727

Tituly:

Jazyk	Název	Abstrakt	Klíčová slova
cze	Rozšířená teoretická analýza krystalizační kinetiky studované pomocí in situ XRD	Teoretická simulace byla použita pro studium vlivu nahrazení skutečného "step-wise" teplotního programu během in situ XRD sledování pomocí jednoduchého lineárního ohřevu na výsledky kinetické analýzy krystalizačního procesu.	in-situ XRD; kinetická analýza; krystalizace; teoretická simulace
eng	Extended theoretical analysis of crystallisation kinetics being studied by in situ XRD	Theoretical simulations were used to study the consequences of simplifying the replacement of the step-wise in situ X-ray diffraction (XRD) temperature programme by simple linear heating (at corresponding effective heating rate) during the kinetic calculations based on the multivariate kinetic analysis. The simulations were performed for a large variety of step-wise non-isothermal in situ XRD temperature programmes, covering most practically used combinations of the temperature step magnitude Delta T, rate of heating, and duration of the isothermal hold Delta t. To achieve the universal interpretation of the obtained results, the behaviour of the majority of crystallisation processes with commonly encountered kinetic profiles was explored: simulations were performed for single-process transformations with highly negative, symmetric and highly positive asymmetries; complex multi-process reactions with different degrees of sub-process overlaps and variable activation energy were analysed. It was found that the asymmetry and shape of the crystallisation peaks do not significantly influence the level of distortion of kinetic parameters. The main factors that increase the errors of in situ XRD kinetic evaluations are high Delta t, high Delta T and high activation energy (with the latter two being most important). Findings were discussed for the accuracy of the corresponding kinetic predictions. Generalisation of the present conclusions towards their universal utilisation for optimisation of in situ XRD experiments was suggested.	In situ XRD; kinetic analysis; crystallization; theoretical simulations

Search

Přihlášení pro studenty

Přihlášení pro zaměstnance

Publikace detail

Katedry

Ústavy a pracoviště

Jak nás najdete?

Služby

Často hledáte