Helmholtz Institute Freiberg for Resource Technology
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Data Publication: Structure-Based Design, Optimization and Development of [18F]LU13, a novel radioligand for CB2R Imaging in the Brain with PET
No full textThe cannabinoid receptor type 2 (CB2R) is an attractive target for diagnosis and therapy of neurodegenerative diseases and cancer. Recently, we reported a novel naphthyrid-2-one based positron-emission tomography (PET) radioligand for imaging of the CB2R in the brain ([18F]5). In this study we aimed at the development of a novel 18F-labeled CB2R radioligand with improved binding properties and metabolic stability. Starting from the structure of 5, we developed a novel series of fluorinated derivatives by modifying the substituents at the naphthyrid-2-one subunit. Compound 28 (LU13) was identified with the highest binding affinity and selectivity versus CB1R (CB2RKi = 0.6 nM; CB1RKi/CB2RKi > 1000) and was selected for radiolabeling with 18F and biological characterization. The radiofluorination was performed starting from the corresponding bromo-precursor (31) bearing a fully deuterated N-alkyl chain to protect against defluorination. The in vitro evaluation of [18F]LU13 proved the high binding affinity of the radioligand towards rat (rCB2RKD = 0.2 nM) and human (hCB2RKD = 1.1 nM) CB2R. Metabolism studies in mice revealed a metabolic stability at 30 min p.i. with fractions of parent compound of >80% in the brain and 90% in the spleen with only trace of defluorination products detected in plasma. PET imaging in a rat model of vector-based/related overexpression in the striatum revealed a high signal to background ratio, demonstrating the ability of [18F]LU13 to reach and selectively label the hCB2R in the brain. Thus, [18F]LU13 is a novel and highly promising PET radioligand for the imaging of up regulated CB2R expression under pathological conditions in the brain
RawData - Liquid fraction investigations in a RPB (small printed zick-zack foam, zero point) using GammaCT
No full textFor liquid fraction investigations in a rotating printed zick-zack foam (small) packed bed (RPB) angular-resolved time-averaged gamma-ray computed tomography (GammaCT) is applied. Liquid is injected by a zero point injector. This repository contains:
the raw data of the gamma-ray CT scanner,
the extracted projection-averaged profile data matrix and
the restructured angular-resolved time-averaged sinogram data
hmctFOAM - heat mass concentration transport FOAM
No full textThis software illustrates the applications of the programming
techniques detailed in the book chapter
Norbert Weber, Tom Weier (2022) Liquid Metal Batteries. In: Steven
Beale, Werner Lehnert (eds.) Electrochemical Cell Calculations with
OpenFOAM. Lecture Notes in Energy 42, pp. 193-212.
The included solver handles the heat and mass transport equations
under the assumption of pure diffusion and with solutal convection.
It is a single region solver that is based on laplacianFoam and
boussinesqPimpleFoam from OpenFOAM 6.This project has received funding from the European Union's Horizon 2020
research and innovation programme under grant agreement No 963599, and was supported by
the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) by award number
338560565, by a postdoc fellowship of the German Academic Exchange Service (DAAD) and in
frame of the Helmholtz—RSF Joint Research Group "Magnetohydrodynamic instabilities: Crucial
relevance for large scale liquid metal batteries and the sun-climate connection", contract No. HRSF-
0044 and RSF-18-41-06201. We thank P. Personnettaz for providing the source code and example
Data publication: Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions
No full textDFT simulation results for the total density distributio
Data publication: Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
No full textBei diesem Datensatz handelt es sich um die Grundzustandsstruktur von PEEB auf Au(111) und die Inputdatei für DFTB+
Data publication: Intrinsic energy flow in laser-excited 3d ferromagnets
No full textDFT data concerning the electronic structure and electron-phonon coupling of Co and Fe. NOT the atomistic spin simulations. NO experimental data
Dataset to publication: Influence of surface carbon on the performance of cesiated p-GaN photocathodes with high quantum efficiency
No full textThis data repository contains analyzed data files of the shown figures.
Please see the info.txt files in the individual directories and the original manuscript for guidance. Manuscript title: Influence of surface carbon on the performance of cesiated p-GaN photocathodes with high quantum efficiency
Original datasets of the surface study of p-GaN: after wet chemical cleaning, after Cs deposition, during the degradation, and the influence of X-rays on p-GaN:Cs photocathodes. The folder contains datasets from origin, excel and XPS files (.vms) The XPS data were evaluated by using CasaXPS
Dataset for Bubble identification from images with machine learning methods
No full textThis dataset contains the annotated training images and synthetic test images for the publication "Bubble identification from images with machine learning methods"
HZDR Multiphase Addon for OpenFOAM
No full textThe HZDR multiphase addon contains additional code for the open-source CFD software OpenFOAM, released by The OpenFOAM Foundation. The developments are dedicated to the numerical simulation of multiphase flows, in particular to the multi-field two-fluid model (Euler-Euler method). Within the OpenFOAM library the multiphaseEulerFoam framework is used for this type of simulation. The addon contains a modified solver named HZDRmultiphaseEulerFoam with the full support of the HZDR baseline model set for polydisperse bubbly flows. In addition a solver dedicated to a hybrid modelling approach (dispersed and resolved interfaces, Meller, Schlegel and Lucas, 2021) named cipsaMultiphaseEulerFoam is provided with the addon. This solver has an interface to the multiphaseEulerFoam framework and utilizes all available interfacial models of it.
General enhancements
modified turbulent wall functions of Menter according to Rzehak and Kriebitzsch (2015)
dynamic time step adjustment via PID controller
HZDRmultiphaseEulerFoam
bubble induced turbulence model of Ma et al. (2017)
drag model of Ishii and Zuber (1979) without correction for swarm and/or viscous effects
wall lubrication model of Hosokawa et al. (2002)
additional breakup and coalescence models for class method according to Kusters (1991) and Adachi et al. (1994)
degassing boundary condition (fvModel)
lift force correlation of Hessenkemper et al. (2021)
lift force correlation of Saffman (1965) as extended by Mei (1992).
aspect ratio correlation of Ziegenhein and Lucas (2017)
real pressure treatment via explicit turbulent normal stress according to Rzehak et al. (2021)
GPU-based accelerated computation of coalescence and breakup frequencies for the models of Lehr et al. (2002) (Petelin et al., 2021)
configuration files and tutorials for easy setup of baseline cases according to Hänsch et al. (2021)
cipsaMultiphaseEulerFoam
morphology adaptive modelling framework for predicting dispersed and resolved interfaces based on Eulerian multi-field two-fluid model
compact momentum interpolation method according to Cubero et al. (2014), including virtual mass
numerical drag according to Strubelj and Tiselj (2011) to describe resolved interfaces in a volume-of-fluid like manner
n-phase partial elimination algorithm for momentum equations to resolve strong phase coupling (Meller, Schlegel and Lucas, 2021)
free surface turbulence damping (Frederix et al., 2018) for k-ω SST - symmetric and asymmetric - according to Tekavčič et al. (2021)
sub-grid scale modelling framework (Meller, Schlegel and Klein, 2021)
additional LES models for the unclosed convective sub-grid scale term
closure models for sub-grid surface tension term
configuration files and tutorials for easy setup of hybrid casesThis work was supported by the Helmholtz European Partnering Program in the project "Crossing borders and scales (Crossing)
Data publication: Calorimeter with Bayesian unfolding of spectra of high-flux broadband X-rays
No full textData for the publication: Calorimeter with Bayesian unfolding of spectra of high-flux broadband X-rays Containing: - Raw datasets - Source code for extracting calibrated energy information from datasets - Source code for simulations - Source code for unfolding of spectr