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Hydrogen concentrations in ZnO single crystals exposing different surfaces have been determined to be in the range of (0.02–0.04) at.% with an error of ±0.01 at.% using nuclear reaction analysis. In the subsurface region, the hydrogen concentration has been determined to be higher by up to a factor of 10. In contrast to the hydrogen in the bulk, part of the subsurface hydrogen is less strongly bound, can be removed by heating to 550°C, and reaccommodated by loading with atomic hydrogen. By exposing the ZnO(10-10) surface to water above room temperature and to atomic hydrogen, respectively, hydroxylation with the same coverage of hydrogen is observed.
Analysis of future development opportunities for OIS (Office Information Systems) methods and tools.
(1992)
With ongoing developments in the field of smart cities and digitalization in general, data is becoming a driving factor and value stream for new and existing economies alike. However, there exists an increasing centralization and monopolization of data holders and service providers, especially in the form of the big US-based technology companies in the western world and central technology providers with close ties to the government in the Asian regions. Self Sovereign Identity (SSI) provides the technical building blocks to create decentralized data-driven systems, which bring data autonomy back to the users. In this paper we propose a system in which the combination of SSI and token economy based incentivisation strategies makes it possible to unlock the potential value of data-pools without compromising the data autonomy of the users.
An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the pipeline allows the approximation of global minimum energy monomers and dimers, configuration sampling for various monomer-monomer distances, estimation of coordination numbers by molecular dynamics simulations, and the evaluation of differential pair interaction energies. The latter are used to derive Flory-Huggins parameters and isotropic particle-particle repulsions for Dissipative Particle Dynamics (DPD). The computational results for force fields MM3, MMFF94, OPLSAA and AMOEBA09 are analyzed with Density Functional Theory (DFT) calculations and DPD simulations for a mixture of the non-ionic polyoxyethylene alkyl ether surfactant C10E4 with water to demonstrate the usefulness of the approach.
An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the pipeline allows the approximation of global minimum energy monomers and dimers, configuration sampling for various monomer-monomer distances, estimation of coordination numbers by molecular dynamics simulations, and the evaluation of differential pair interaction energies. The latter are used to derive Flory-Huggins parameters and isotropic particle-particle repulsions for Dissipative Particle Dynamics (DPD). The computational results for force fields MM3, MMFF94, OPLS-AA and AMOEBA09 are analyzed with Density Functional Theory (DFT) calculations and DPD simulations for a mixture of the non-ionic polyoxyethylene alkyl ether surfactant C10E4 with water to demonstrate the usefulness of the approach.