Bifurcations in the theory of current transfer to cathodes of dc discharges and observations of transitions between different modes

General scenarios of transitions between different spot patterns on electrodes of dc gas discharges and their relation to bifurcations of steady-state solutions are analyzed. In the case of cathodes of arc discharges, it is shown that any transition between different modes of current transfer is related to a bifurcation of steady-state solutions. In particular, transitions between diffuse and spot modes on axially symmetric cathodes, frequently observed in the experiment, represent an indication of the presence of pitchfork or fold bifurcations of steady-state solutions. Experimental observations of transitions on cathodes of dc glow microdischarges are analyzed and those potentially related to bifurcations of steady-state solutions are identified. The relevant bifurcations are investigated numerically and the computed patterns are found to conform to those observed in the course of the corresponding transitions in the experiment

Impact stresses and deformations in spherical shells Final report

Spherical shell dynamic response on colliding with special elastic impact surface with stress wave analysi

Modelling excited species and their role on kinetic pathways in the non-oxidative coupling of methane by dielectric barrier discharge

Acknowledgments We acknowledge and greatly appreciate the assistance from Dr. Mihailova from Plasma Matters B.V. in working with the software Plasimo and from Dr Marcus Campbell Bannerman from the University of Aberdeen for providing access to the computational cluster used for carrying out the simulations in this work. The work was supported by the UK Engineering and Physical Sciences Research Council (EPSRC) New Investigator Award, grant no. EP/R031800/1.Peer reviewedPostprin

Modelling cathode spots in glow discharges in the cathode boundary layer geometry

Self-organized patterns of cathode spots in glow discharges are computed in the cathode boundary layer geometry, which is the one employed in most of the experiments reported in the literature. The model comprises conservation and transport equations of electrons and a single ion species, written in the drift-diffusion and local-field approximations, and Poisson’s equation. Multiple solutions existing for the same value of the discharge current and describing modes with different configurations of cathode spots are computed by means of a stationary solver. The computed solutions are compared to their counterparts for plane-parallel electrodes, and experiments. All of the computed spot patterns have been observed in the experiment.info:eu-repo/semantics/publishedVersio

3D modelling of self-organized patterns of spots on anodes of DC glow discharge

Self-organized patterns of spots on a at metallic anode in a cylindrical glow dis- charge tube are simulated self-consistently. A standard model of a glow discharge is used, comprising conservation and transport equations for a single species of ion and electrons, written with the use of the drift-diffusion and local-field approximations, and the Poisson equation. The computation domain is the region from the anode to the discharge column; only processes in the near-anode region are considered. Multiple solutions, existing in the same range of discharge current and describing modes with and without anode spots, are computed by means of a stationary solver. The computed spots exhibited unexpected behavior. A reversal of the local anode current density in the middle of each of the spots was found, i.e. mini-cathodes are formed inside the spots. The solutions do not fit into the conventional pattern of self-organization in bistable nonlinear dissipative systems; e.g. the modes are not joined by bifurcations

Stability of coordination polymers in water: state of the art and towards a methodology for nonporous materials

A mini review on the study concerning water stability of coordination polymers (CPs) is presented. Next, following the procedure proposed recently by Gelfand and Shimizu (Dalton Trans 45:3668-3678, 2016) the stability of three cysteine (Cys)containing CPs is investigated. The stability of studied CPs decreases in the order: Zn(Cys)(2)>Mg(Cys)(2)>Ca(Cys)(2) H2O. For the latternever reported before, the structure is additionally determined and it is proved that water is located in the first coordination sphere. It is shown that for nonporous CPs, in contrast to the porous ones, the immersion in water at 20 degrees C is more drastic for studied solids than the harsh humid conditions (80 degrees C at 90% R.H.). Finally all materials are assigned to the hydrolytic stability groups and it is concluded that the stability of studied CPs correlates well with the standard reduction potentials. This leads to the conclusion that the application of more inert metal as a node causes larger stability of studied CPs

Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets

We subject a series of five protein-ligand systems which contain important SARS-CoV-2 targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose phosphatase, to long time scale and adaptive sampling molecular dynamics simulations. By performing ensembles of ten or twelve 10 μs simulations for each system, we accurately and reproducibly determine ligand binding sites, both crystallographically resolved and otherwise, thereby discovering binding sites that can be exploited for drug discovery. We also report robust, ensemble-based observation of conformational changes that occur at the main binding site of 3CLPro due to the presence of another ligand at an allosteric binding site explaining the underlying cascade of events responsible for its inhibitory effect. Using our simulations, we have discovered a novel allosteric mechanism of inhibition for a ligand known to bind only at the substrate binding site. Due to the chaotic nature of molecular dynamics trajectories, regardless of their temporal duration individual trajectories do not allow for accurate or reproducible elucidation of macroscopic expectation values. Unprecedentedly at this time scale, we compare the statistical distribution of protein-ligand contact frequencies for these ten/twelve 10 μs trajectories and find that over 90% of trajectories have significantly different contact frequency distributions. Furthermore, using a direct binding free energy calculation protocol, we determine the ligand binding free energies for each of the identified sites using long time scale simulations. The free energies differ by 0.77 to 7.26 kcal/mol across individual trajectories depending on the binding site and the system. We show that, although this is the standard way such quantities are currently reported at long time scale, individual simulations do not yield reliable free energies. Ensembles of independent trajectories are necessary to overcome the aleatoric uncertainty in order to obtain statistically meaningful and reproducible results. Finally, we compare the application of different free energy methods to these systems and discuss their advantages and disadvantages. Our findings here are generally applicable to all molecular dynamics based applications and not confined to the free energy methods used in this study

Development of a device to simulate tooth mobility

Objectives: The testing of new materials under simulation of oral conditions is essential in medicine. For simulation of fracture strength different simulation devices are used for test set-up. The results of these in vitro tests differ because there is no standardization of tooth mobility in simulation devices. The aim of this study is to develop a simulation device that depicts the tooth mobility curve as accurately as possible and creates reproducible and scalable mobility curves. Materials and methods: With the aid of published literature and with the help of dentists, average forms of tooth classes were generated. Based on these tooth data, different abutment tooth shapes and different simulation devices were designed with a CAD system and were generated with a Rapid Prototyping system. Then, for all simulation devices the displacement curves were created with a universal testing machine and compared with the tooth mobility curve. With this new information, an improved adapted simulation device was constructed. Results: A simulations device that is able to simulate the mobility curve of natural teeth with high accuracy and where mobility is reproducible and scalable was developed

The first NINDS/NIBIB consensus meeting to define neuropathological criteria for the diagnosis of chronic traumatic encephalopathy.

Chronic traumatic encephalopathy (CTE) is a neurodegeneration characterized by the abnormal accumulation of hyperphosphorylated tau protein within the brain. Like many other neurodegenerative conditions, at present, CTE can only be definitively diagnosed by post-mortem examination of brain tissue. As the first part of a series of consensus panels funded by the NINDS/NIBIB to define the neuropathological criteria for CTE, preliminary neuropathological criteria were used by 7 neuropathologists to blindly evaluate 25 cases of various tauopathies, including CTE, Alzheimer's disease, progressive supranuclear palsy, argyrophilic grain disease, corticobasal degeneration, primary age-related tauopathy, and parkinsonism dementia complex of Guam. The results demonstrated that there was good agreement among the neuropathologists who reviewed the cases (Cohen's kappa, 0.67) and even better agreement between reviewers and the diagnosis of CTE (Cohen's kappa, 0.78). Based on these results, the panel defined the pathognomonic lesion of CTE as an accumulation of abnormal hyperphosphorylated tau (p-tau) in neurons and astroglia distributed around small blood vessels at the depths of cortical sulci and in an irregular pattern. The group also defined supportive but non-specific p-tau-immunoreactive features of CTE as: pretangles and NFTs affecting superficial layers (layers II-III) of cerebral cortex; pretangles, NFTs or extracellular tangles in CA2 and pretangles and proximal dendritic swellings in CA4 of the hippocampus; neuronal and astrocytic aggregates in subcortical nuclei; thorn-shaped astrocytes at the glial limitans of the subpial and periventricular regions; and large grain-like and dot-like structures. Supportive non-p-tau pathologies include TDP-43 immunoreactive neuronal cytoplasmic inclusions and dot-like structures in the hippocampus, anteromedial temporal cortex and amygdala. The panel also recommended a minimum blocking and staining scheme for pathological evaluation and made recommendations for future study. This study provides the first step towards the development of validated neuropathological criteria for CTE and will pave the way towards future clinical and mechanistic studies