RMC-8(+1) Conference, Budapest

Session

Fr3

22 Sept 2023, 14:00

room 103 (Central European University, CEU Nador 15 Campus (Budapest, Hungary))

51. Constrained big-box modelling of Prussian blue analogues

Ms Elodie Harbourne (Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK)

22/09/2023, 14:00

Constrained big-box modelling of Prussian blue analogues

$^1$*E. A. Harbourne, $^1$J. Cattermull, $^1$N. Roth, $^2$David A. Keen, $^1$A. L. Goodwin

$^1$Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR, United Kingdom
$^2$ISIS Facility, Rutherford Appleton Laboratory, Harwell Campus, Didcot, OX11 0QX

$^1$elodie.harbourne@hertford.ox.ac.uk, University of Oxford,...

50. Structure of Lithium Tellurite and Vanadium Lithium Tellurite Glasses by High Energy X-ray and Neutron Diffraction

Dr Hirdesh Hirdesh (Centre For Energy Research , Hungary, Budapest)

22/09/2023, 14:30

The mixed ionic and electronic conduction in glasses has the potential to be used as a cathode in Li-ion batteries. The yLi2O-(100-y)TeO2 and xV2O5-(25-x)Li2O-(100-x-y)TeO2 glasses, (where x= 1,2,3,4, and 5 mol% and y= 20 and 25 mol%) were prepared by melt quenching, and their thermal, vibrational, and structural parameters are being calculated by differential scanning colorimetry, Raman...

86. Structure determination of highly concentrated aqueous electrolyte solutions applying several interatomic potential models and RMC_POT simulations

Ildikó Pethes

22/09/2023, 15:00

Despite years and efforts, determining the structure of highly concentrated aqueous solutions is still a challenge. The complete description of the structure of a 4-component system (anion, cation, water oxygen, water hydrogen) at the two-particle correlation level would require the combination of ten independent experimental data sets. However, the number of available data sets is...