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

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

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

Numerical simulations of stellar SiO maser variability. Investigation of the effect of shocks

A stellar hydrodynamic pulsation model has been combined with a SiO maser model in an attempt to calculate the temporal variability of SiO maser emission in the circumstellar envelope (CE) of a model AGB star. This study investigates whether the variations in local physical conditions brought about by shocks are the predominant contributing factor to SiO maser variability because, in this work, the radiative part of the pump is constant. We find that some aspects of the variability are not consistent with a pump provided by shock-enhanced collisions alone. In these simulations, gas parcels of relatively enhanced SiO abundance are distributed in a model CE by a Monte Carlo method, at a single epoch of the stellar cycle. From this epoch on, Lagrangian motions of individual parcels are calculated according to the velocity fields encountered in the model CE during the stellar pulsation cycle. The potentially masing gas parcels therefore experience different densities and temperatures, and have varying line-of-sight velocity gradients throughout the stellar cycle, which may or may not be suitable to produce maser emission. At each epoch (separated by 16.6 days), emission lines from the parcels are combined to produce synthetic spectra and VLBI-type images. We report here the results for v=1, J=1-0 (43-GHz) and J=2-1 (86-GHz) masers.Comment: 16 pages, 8 figures, accepted by A&

Varied effect of fortification of kale sprouts with novel organic selenium compounds on the synthesis of sulphur and phenolic compounds in relation to cytotoxic, antioxidant and anti-inflammatory activity

Selenium deficiency in daily diet is a common problem in many countries, thus searching for new dietary sources of this trace element is an important scientific challenge. Selenium biofortified sprouts from Brassicaceae family are good candidates for new dietary selenium source, as they reveal one of the highest capability to synthesize and accumulate this element. As a part of this extensive search, the influence of novel selenium organic compounds on fortification of kale sprouts biological activity was investigated. The present study is focused on the evaluation of the influence of these compounds on the synthesis of glucosinolates, isothiocyanates, indoles and phenolic acids in kale sprouts, together with the determination of their impact on antioxidant, anti-inflammatory and cytotoxic activity on gastrointestinal, prostate, and thyroid normal and cancer cells. The present study yields the conclusion that fortification of kale sprouts with selenium organic compounds bearing benzoselenoate scaffold influences the production of isothiocyanates, phenolic acids, and enhances the antioxidant properties of fortified sprouts. Notably, fortification with compounds based on benzoselenoate scaffold display chemoprotective properties in various cancer types (gastric, thyroid, and prostate cancer). The present study can facilitate the design of future agrochemicals. Compounds bearing benzoselenoate scaffold or selenyl phenylpiperazine motif seem to be particularly promising for these purposes.This study was partly supported by Polish grants N42/DBS/000231 and N42/DBS/000167. The publication was created with the use of equipment’s (Biotek Synergy microplate reader and Dionex HPLC system) co-financed by the qLIFE Priority Research Area under the program “Excellence Initiative—Research University” (No. 06/IDUB/2019/94) at Jagiellonian University

Toward a simulation approach for alkene ring-closing metathesis : scope and limitations of a model for RCM

A published model for revealing solvent effects on the ring-closing metathesis (RCM) reaction of di-Et diallylmalonate 7 has been evaluated over a wider range of conditions, to assess its suitability for new applications. Unfortunately, the model is too flexible and the published rate consts. do not agree with exptl. studies in the literature. However, by fixing the values of important rate consts. and restricting the concn. ranges studied, useful conclusions can be drawn about the relative rates of RCM of different substrates, precatalyst concn. can be simulated accurately and the effect of precatalyst loading can be anticipated. Progress has also been made toward applying the model to precatalyst evaluation, but further modifications to the model are necessary to achieve much broader aims

Testing the self-cleaning properties of a coordination polymer surface

It is well established that self-cleaning can be related to the hydrophobic or hydrophilic nature of a surface. Using adsorption chromatography, molecular simulations and wetting dynamics measurements, the self-cleaning properties of a new, strongly water resistant and hydrophilic cystine-containing coordination polymer (CP) were tested. Adsorption isotherms of n-octane and methanol were determined in the range of 313–343 K. Next the isosteric enthalpy of adsorption and the change in adsorption entropy were calculated to explain higher adsorption of methanol than n-butane. Performed chromatographic tests, molecular dynamics simulations and wetting dynamics experiments additionally prove that the Zn(Cys)2 CP is a promising material for the application in the preperation of self-cleaning surfaces or coatings

Development and cross-national investigation of a model explaining participation in WHO-recommended and placebo behaviours to prevent COVID-19 infection

To protect themselves from COVID-19, people follow the recommendations of the authorities, but they also resort to placebos. To stop the virus, it is important to understand the factors underlying both types of preventive behaviour. This study examined whether our model (developed based on the Health Belief Model and the Transactional Model of Stress) can explain participation in WHO-recommended and placebo actions during the pandemic. Model was tested on a sample of 3346 participants from Italy, Japan, Poland, Korea, Sweden, and the US. It was broadly supported: objective risk and cues to action showed both direct and indirect (through perceived threat) associations with preventive behaviours. Moreover, locus of control, decision balance, health anxiety and preventive coping moderated these relationships. Numerous differences were also found between countries. We conclude that beliefs about control over health and perceived benefits of actions are critical to the development of interventions to improve adherence to recommendations