A Structured Approach to the Derivation of Effective Properties for Combined Water and Gas Flow in the EDZ

The generation, accumulation, and release of corrosion gases is an important issue in the assessment of long-term repository performance. For repository concepts in clay-rich rock formations such as the Opalinus Clay of Northern Switzerland the transport path through the Excavation Damage Zone (EDZ) around the emplacement tunnels is of particular interest because the gas transport capacity of the host rock is limited and therefore a significant fraction of the produced gas could be released along the EDZ. This article describes the development of a structured approach to abstract complex geoscientific models of two-phase flow through the EDZ to simplified models suitable for use within a Probabilistic Safety Assessment (PSA). The approach utilizes three different models: a discrete fracture network (DFN) model of the EDZ, an equivalent heterogeneous continuum porous medium (CPM) model and a simplified CPM model suitable for use within PSA. Equivalent properties of the elements of the heterogeneous CPM models are upscaled from DFN realizations. Results from gas injection simulations with the heterogeneous CPM models are then used to derive appropriate parameters for the simplified CPM model. The modeling presented in this article represents the first step in the development of a structured methodology for treatment of gas, solute, and water flow through the EDZ. The emphasis is on methodology development, and both input data and structural models used in this study are of a generic nature and would have to be adapted to the actual conditions at a real repository site.     

Quantum simulation of the Klein paradox with trapped ions

We report on quantum simulations of relativistic scattering dynamics using trapped ions. The simulated state of a scattering particle is encoded in both the electronic and vibrational state of an ion, representing the discrete and continuous components of relativistic wave functions. Multiple laser fields and an auxiliary ion simulate the dynamics generated by the Dirac equation in the presence of a scattering potential. Measurement and reconstruction of the particle wave packet enables a frame-by-frame visualization of the scattering processes. By precisely engineering a range of external potentials we are able to simulate text book relativistic scattering experiments and study Klein tunneling in an analogue quantum simulator. We describe extensions to solve problems that are beyond current classical computing capabilities.     

Intermediate coupling model description of55Fe and57Fe

The properties of the negative parity states of⁵⁵Fe and⁵⁷Fe are investigated in the framework of the intermediate coupling model. In the model, a neutron or a quasineutron is coupled to anharmonic vibrations of the core. Anharmonicities of the vibrations are estimated through the observed properties of the core. Energy levels, spectroscopic factors and electromagnetic properties have been calculated. The results of the present calculations are also compared with available experimental results and other theoretical results. The model reasonably accounts for many of the properties of the low-lying states.     

Discovery of a Highly Selective Glycogen Synthase Kinase‐3 Inhibitor (PF‐04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging

Glycogen synthase kinase‐3 (GSK‐3) regulates multiple cellular processes in diabetes, oncology, and neurology. N‐(3‐(1H‐1,2,4‐triazol‐1‐yl)propyl)‐5‐(3‐chloro‐4‐methoxyphenyl)oxazole‐4‐carboxamide (PF‐04802367 or PF‐367) has been identified as a highly potent inhibitor, which is among the most selective antagonists of GSK‐3 to date. Its efficacy was demonstrated in modulation of tau phosphorylation in vitro and in vivo. Whereas the kinetics of PF‐367 binding in brain tissues are too fast for an effective therapeutic agent, the pharmacokinetic profile of PF‐367 is ideal for discovery of radiopharmaceuticals for GSK‐3 in the central nervous system. A ¹¹C‐isotopologue of PF‐367 was synthesized and preliminary PET imaging studies in non‐human primates confirmed that we have overcome the two major obstacles for imaging GSK‐3, namely, reasonable brain permeability and displaceable binding.     

Effect of radiative cooling on collapsing charged grains

The effect of the radiative cooling of electrons on the gravitational collapse of cold dust grains with fluctuating electric charge is investigated. We find that the radiative cooling as well as the charge fluctuations, both, enhance the growth rate of the Jeans instability. However, the Jeans length, which is zero for cold grains and nonradiative plasma, becomes finite in the presence of radiative cooling of electrons and is further enhanced due to charge fluctuations of grains resulting in an increased threshold of the spatial scale for the Jeans instability.     

Automatic Structure Determination of Organic Molecules： Principle and Implementation of the LSD Program

The LSD (Logic for Structure Determination) program gener-ates organic molecular structures from 1D and 2D NMR data without resorting to chemical shift databases. Its use in the res-olution of natural product structure determination problems has been already reported in the literature. This paper describes how data and structures are internally represented and pro-cessed by LSD to build solution structures.