Calculations of the thermodynamic and kinetic properties of LiV3O8

The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy configurations. Although DFT calculations predict the correct ground state for a given composition, both GGA and LDA fail to obtain phase stability consistent with experiment due to strongly localized vanadium 3d electrons. A DFT+U methodology recovers the correct phase stability for an optimized U value of 3.0eV. GGA+U calculations with this value of U predict electronic structures that qualitatively agree with experiment. The resulting calculations indicate solid solution behavior from LiV3O8 to Li2.5V3O8 and two-phase coexistence between Li2.5V3O8 and Li4V3O8. Analysis of the lithiation sequence from LiV3O8 to Li2.5V3O8 reveals the mechanism by which lithium intercalation proceeds in this material. Calculations of lithium migration energies for different lithium concentrations and configurations provides insight into the relevant diffusion pathways and their relationship to structural properties

Load-depth sensing of isotropic, linear viscoelastic materials using rigid axisymmetric indenters

An indentation experiment involves five variables: indenter shape, material behavior of the substrate, contact size, applied load and indentation depth. Only three variable are known afterwards, namely, indenter shape, plus load and depth as function of time. As the contact size is not measured and the determination of the material properties is the very aim of the test; two equations are needed to obtain a mathematically solvable system. For elastic materials, the contact size can always be eliminated once and for all in favor of the depth; a single relation between load, depth and material properties remains with the latter variable as unknown. For viscoelastic materials where hereditary integrals model the constitutive behavior, the relation between depth and contact size usually depends also on the (time-dependent) properties of the material. Solving the inverse problem, i.e., determining the material properties from the experimental data, therefore needs both equations. Extending Sneddon's analysis of the indentation problem for elastic materials to include viscoelastic materials, the two equations mentioned above are derived. To find the time dependence of the material properties the feasibility of Golden and Graham's method of decomposing hereditary integrals (J.M. Golden and G.A.C. Graham. Boundary value problems in linear viscoelasticity, Springer, 1988) is investigated and applied to a single load-unload process and to sinusoidally driven stationary state indentation processes.Comment: 116 pages, 29 figure

Van een Faculteit der Theologie naar een Faculteit der Religiewetenschappen

Rede uitgesproken op de 147ste dies natalis van de Theologische Universiteit van de Gereformeerde Kerken in Nederland te Kampen op 6 december 2001

Minimum target prices for production of direct acting antivirals and associated diagnostics to combat Hepatitis C Virus

Combinations of direct-acting antivirals (DAAs) can cure hepatitis C virus (HCV) in the majority of treatment-naïve patients. Mass treatment programs to cure HCV in developing countries are only feasible if the costs of treatment and laboratory diagnostics are very low. This analysis aimed to estimate minimum costs of DAA treatment and associated diagnostic monitoring. Clinical trials of HCV DAAs were reviewed to identify combinations with consistently high rates of sustained virological response across hepatitis C genotypes. For each DAA, molecular structures, doses, treatment duration, and components of retrosynthesis were used to estimate costs of large-scale, generic production. Manufacturing costs per gram of DAA were based upon treating at least 5 million patients per year and a 40% margin for formulation. Costs of diagnostic support were estimated based on published minimum prices of genotyping, HCV antigen tests plus full blood count/clinical chemistry tests. Predicted minimum costs for 12-week courses of combination DAAs with the most consistent efficacy results were: US$122 per person for sofosbuvir+daclatasvir; US$152 for sofosbuvir+ribavirin; US$192 for sofosbuvir+ledipasvir; and US$115 for MK-8742+MK-5172. Diagnostic testing costs were estimated at US$90 for genotyping US$34 for two HCV antigen tests and US$22 for two full blood count/clinical chemistry tests. Conclusions: Minimum costs of treatment and diagnostics to cure hepatitis C virus infection were estimated at US$171-360 per person without genotyping or US$261-450 per person with genotyping. These cost estimates assume that existing large-scale treatment programs can be established. (Hepatology 2015;61:1174–1182

Modelling food storage management in ants: mechanisms and social implications.

According to the complementary learning systems (CLS) account of word learning, novel words are rapidly acquired (learning system 1), but slowly integrated into the mental lexicon (learning system 2). This two-step learning process has been shown to apply to novel word forms. In this study, we investigated whether novel word meanings are also gradually integrated after acquisition by measuring the extent to which newly learned words were able to prime semantically related words at two different time points. In addition, we investigated whether modality at study modulates this integration process. Sixty-four adult participants studied novel words together with written or spoken definitions. These words did not prime semantically related words directly following study, but did so after a 24-hour delay. This significant increase in the magnitude of the priming effect suggests that semantic integration occurs over time. Overall, words that were studied with a written definition showed larger priming effects, suggesting greater integration for the written study modality. Although the process of integration, reflected as an increase in the priming effect over time, did not significantly differ between study modalities, words studied with a written definition showed the most prominent positive effect after a 24-hour delay. Our data suggest that semantic integration requires time, and that studying in written format benefits semantic integration more than studying in spoken format. These findings are discussed in light of the CLS theory of word learning