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Electron-based dissociation (ExD) produces uncluttered mass spectra of intact proteins while preserving labile post-translational modifications. However, technical challenges have limited this option to only a few high-end mass spectrometers. We have developed an efficient ExD cell that can be retrofitted in less than an hour into current LC/Q-TOF instruments. Supporting software has been developed to acquire, process, and annotate peptide and protein ExD fragmentation spectra. In addition to producing complementary fragmentation, ExD spectra enable many isobaric leucine/isoleucine and isoaspartate/aspartate pairs to be distinguished by side-chain fragmentation. The ExD cell preserves phosphorylation and glycosylation modifications. It also fragments longer peptides more efficiently to reveal signaling cross-talk between multiple post-translational modifications on the same protein chain and cleaves disulfide bonds in cystine knotted proteins and intact antibodies. The ability of the ExD cell to combine collisional activation with electron fragmentation enables more complete sequence coverage by disrupting intramolecular electrostatic interactions that can hold fragments of large peptides and proteins together. These enhanced capabilities made possible by the ExD cell expand the size of peptides and proteins that can be analyzed as well as the analytical certainty of characterizing their post-translational modifications.

Sonication of gallium or gallium-based liquid metals in an aqueous solution of vinyl monomers leads to rapid free radical polymerization (FRP), without the need for conventional molecular initiators. Under ambient conditions, a passivating native oxide separates these metals from solution and renders the metal effectively inert. However, sonication generates liquid metal nanoparticles (LMNPs) of ∼100 nm diameter and thereby increases the surface area of the metal. The exposed metal initiates polymerization, which proceeds via a FRP mechanism and yields high molecular weight polymers that can form physical gels. Spin trapping EPR reveals the generation of free radicals. Time-of-flight secondary ion mass spectrometry measurements confirm direct polymer bonding to gallium, verifying the formation of surface-anchored polymer grafts. The grafted polymers can modify the interfacial properties, that is, the preference of the metal particles to disperse in aqueous versus organic phases. The polymer can also be degrafted and isolated from the particles using strong acid or base. The concept of physically disrupting passivated metal surfaces offers new routes for surface-initiated polymerization and has implications for surface modification, reduction reactions, and fabrication of mechanically responsive materials.

The problem of microgeometry profiling of the lubricating layer of an irreversible plain bearing is considered with the assumption of the maximum lift force on the basis of a Rayleigh pocket in order to construct profiles easy to manufacture. To this end the lift force dependence on several selected parameters, which most accurately approximate the considered profile to the profile of the global extremum, is investigated. The formulated problem of parametric optimization is solved using the software packages IOSO and modeFrontier, whereas the pressure field in the bearing is determined by the Navier–Stokes equations using the ANSYS/CFX. The results may be used to construct optimal processable profiles of plain bearings applied in various power engineering and other machines and devices.

The article presents the results of studies of carbon fiber reinforced plastic VS-51/VTkU-2.200. The influence of the thickness of the specimens and the size of working gage on the compressive strength of carbon fiber reinforced plastic specimens was evaluated; tests were done in accordance with different standards. The results of compression strength tests at high temperature (300–320°С) are given: carbon fiber reinforced plastic VS-51/VTkU-2.200 shows high heat resistance and keeps compressive strength at high temperature tests. Carbon fiber reinforced plastic VS-51/VTkU-2.200 is of increasing interest for application in aircraft structural parts requiring high temperature resistance.

The possibility of using a hybrid fabric made of a high-modulus carbon fiber ZhGV yarn and a high-strength aramid Rusar-NT yarn for reinforcing a polymer composite material is considered. The results of determining the physicomechanical characteristics of a hybrid composite material and the values of the coefficients of realization of the strength and modulus of elasticity of carbon and aramid fibers in the composition of the composite material are presented.

© 2020, Springer-Verlag GmbH Germany, part of Springer Nature. Conventional biomass sources have been widely exploited for several end uses (mostly food, feed, fuel and chemicals). More unconventional sources are continually being sought for meeting the growing planetary demands for biomass materials. Biofuels are already commercially produced in many countries and are becoming mainstream. The role of biorefineries for production of chemicals is also on the rise. Plant biomass is the primary source of food for all multicellular living organisms. Primary production remains a key link in the chain of life support on planet Earth. Is there enough for all? What new strategies (or technologies) are available or promising for providing plant biomass in a safe and sustainable way? What are the potential impacts (footprints and efficiencies) of such strategies? What can be the limiting factors—land, water, energy and nutrients? What might be the limits for specific regions (OECD vs. non-OECD, advanced vs. developing, dry and warm vs. wet and cool, etc.). In this paper, we provided answers to these questions by critically reviewing the pros and cons associated with current and future production and use pathways for biomass. We conclude that in many cases, the jury is still out, and we cannot come to a solid verdict about the future of biomass production and use.

Underground water is one of the main sources of radon for households. This article focuses on the estimation and removal of radon from underground water using the technology and inorganic sorbents developed by EKSORB Ltd., Russia for liquid radioactive waste treatment in the nuclear power industry. The article presents the results of tests of a system for the removal of radon and radon daughters from water patented by EKSORB. This is achieved by filtering water through RATZIR sorbent, followed by periodic load regeneration. Over a period of three years, the plant is successful in removing radon from the water that had an initial radon content of approximately 1500 Bq/L to less than 60 Bq/L, without releasing radon to indoor/outdoor air.

Experimental works performed on the Dubna gas-filled magnetic recoil separator (GFS) to study the reactions of formation of 294Ts and 294Og nuclides and the properties of their radioactive decay are described. Future possibilities of synthesizing new elements with Z = 119 and Z = 120 and performing experiments to study the properties of heavier isotopes of known superheavy nuclei Lv (Z = 116), Ts (Z = 117), and Og (Z = 118) are discussed.

The results of a study of the characteristics of aramid prepregs obtained from melt binders and organoplastics based on these prepregs are shown. The use of melt binders instead of solvent ones ensures the environmental safety of the production of aramid prepregs, increases the resistance of organoplastics to moisture and other environmental factors, the tightness of thin-sheet casing, as well as the possibility of combining aramid prepregs with modern carbon fiber prepregs to create hybrid designs.

Electron-based fragmentation methods have revolutionized biomolecular mass spectrometry, in particular native and top-down protein analysis. Here, we report the use of a new electromagnetostatic cell to perform electron capture dissociation (ECD) within a quadrupole/ion mobility/time-of-flight mass spectrometer. This cell was installed between the ion mobility and time-of-flight regions of the instrument, and fragmentation was fast enough to be compatible with mobility separation. The instrument was already fitted with electron transfer dissociation (ETD) between the quadrupole and mobility regions prior to modification. We show excellent fragmentation efficiency for denatured peptides and proteins without the need to trap ions in the gas phase. Additionally, we demonstrate native top-down backbone fragmentation of noncovalent protein complexes, leading to comparable sequence coverage to what was achieved using the instrument’s existing ETD capabilities. Limited collisional ion activation of the hemoglobin tetramer before ECD was reflected in the observed fragmentation pattern, and complementary ion mobility measurements prior to ECD provided orthogonal evidence of monomer unfolding within this complex. The approach demonstrated here provides a powerful platform for both top-down proteomics and mass spectrometry-based structural biology studies.

Interfacial electrostatic properties of monodisperse silica nanoparticles (SiNPs) in aqueous suspensions as a function of bulk pH were characterized by spin labeling EPR of two ionizable nitroxides...

In the last decade, instigated by the Paris agreement and United Nations Climate Change Conferences (COP22 and COP23), the efforts to limit temperature increase to 1.5 °C above pre-industrial levels are expanding. The required reductions in greenhouse gas emissions imply a massive decarbonization worldwide with much involvement of regions, cities, businesses, and individuals in addition to the commitments at the national levels. Improving end-use efficiency is emphasized in previous IPCC reports (IPCC 2014). Serving as the primary ‘agents of change’ in the transformative process towards green economies, households have a key role in global emission reduction. Individual actions, especially when amplified through social dynamics, shape green energy demand and affect investments in new energy technologies that collectively can curb regional and national emissions. However, most energy-economics models—usually based on equilibrium and optimization assumptions—have a very limited representation of household heterogeneity and treat households as purely rational economic actors. This paper illustrates how computational social science models can complement traditional models by addressing this limitation. We demonstrate the usefulness of behaviorally rich agent-based computational models by simulating various behavioral and climate scenarios for residential electricity demand and compare them with the business as usual (SSP2) scenario. Our results show that residential energy demand is strongly linked to personal and social norms. Empirical evidence from surveys reveals that social norms have an essential role in shaping personal norms. When assessing the cumulative impacts of these behavioral processes, we quantify individual and combined effects of social dynamics and of carbon pricing on individual energy efficiency and on the aggregated regional energy demand and emissions. The intensity of social interactions and learning plays an equally important role for the uptake of green technologies as economic considerations, and therefore in addition to carbon-price policies (top-down approach), implementing policies on education, social and cultural practices can significantly reduce residential carbon emissions.

The paper presents the results of CFD calculations of two model stages with 2D impellers. The results were compared with the experimental characteristics obtained at the LPI Problem Laboratory. The centrifugal stage of the 2D impeller 0028-056-0373 was calculated for three different Mach numbers, with and without the gaps in the labyrinth seals. Calculations for the sector with one blade were performed using the NUMECA software, those for the full 360-degree model — in the ANSYS CFX software package. CFD calculations in all the cases gave an unacceptably high overestimation of the loading factor compared to the experimental data. It was established that the calculated characteristics of the stage efficiency leant towards high flow rates compared to the measured values. A stage of the 2D impeller 0048-048-029 was calculated for one Mach number without taking into account the gap in the labyrinth seals and for the full 360-degree model. A study of semi-empirical parameters and coefficients included in the SST turbulence model implemented in the ANSYS CFX software was carried out. The calculations showed that their choice for solving this class of problems had little effect on the calculation results, thus it was not possible to influence the loading factor.

A novel Dynamic Nuclear Polarization (DNP) NMR polarizing agent ToSMTSL-PTE representing a phospholipid with a biradical TOTAPOL tethered to the polar head group has been synthesized, characterized, and employed to enhance solid-state Nuclear Magnetic Resonance (SSNMR) signal of a lipid-reconstituted integral membrane protein proteorhodopsin (PR). A matrix-free PR formulation for DNP improved the absolute sensitivity of NMR signal by a factor of ca. 4 compared to a conventional preparation with TOTAPOL dispersed in a glassy glycerol/water matrix. DNP enhancements measured at 400 MHz/263 GHz and 600 MHz/395 GHz showed a strong field dependence but remained moderate at both fields, and comparable to those obtained for PR covalently modified with ToSMTSL. Additional continuous wave (CW) X-band electron paramagnetic resonance (EPR) experiments with ToSMTSL-PTE in solutions and in lipid bilayers revealed that an unfavorable conformational change of the linker connecting mononitroxides could be one of the reasons for moderate DNP enhancements. Further, differential scanning calorimetry (DSC) and CW EPR experiments indicated an inhomogeneous distribution and/or a possibility of a partial aggregation of ToSMTSL-PTE in DMPC:DMPA bilayers when the concentration of the polarizing agent was increased to 20 mol% to maximize the DNP enhancement. Thus, conformational changes and an inhomogeneous distribution of the lipid-based biradicals in lipid bilayers emerged as important factors to consider for further development of this matrix-free approach for DNP of membrane proteins.

© 2019 Elsevier Ltd Scooters, or gasoline powered two-wheelers, are becoming increasingly popular in the Netherlands. They provide fast, independent and affordable transportation, especially in urban congested areas. Unfortunately, they also have considerable adverse impacts on the environment and human health. The three most prominent impacts are associated with air pollution, noise pollution and traffic accidents. While the total contribution of emissions by scooters is relatively small compared to total traffic related emissions, they have a disproportionally large impact on their direct environment, especially when sharing roads with bicycles as in the Netherlands, where they are characterized as super-polluters. A scoping GIS based assessment, using theoretical and available secondary data, could identify routes with highest likelihood of scooter presence to estimate exhaust and noise impacts and related traffic accidents. Estimated are provided for the total population, and the number of childcare facilities within the impact areas. For future projections four different scenarios are analyzed. For the case study of the town of Enschede in the Netherlands the present noise/exhaust environmental impact of scooters is affecting at least 30% of the population and in the future this number can increase to 38%–53%.

The Raman spectra of different specimens of protium and deuterium water have been compared. The spectra have been recorded using a fiber-optic technique and a compact BWS465-785H spectrometer. The spectra of spontaneous Raman scattering have been excited using a cw laser with a wavelength of 785 nm. Significant differences in the low-frequency Raman spectra from different specimens of water have been observed, which were explained by the presence of structural changes and impurities in analyzed specimens. Stimulated Raman spectra in protium and deuterium water have been measured upon excitation by picosecond laser pulses at a wavelength of 532 nm. The presence of low-frequency satellites in the spectrum of stimulated Raman scattering, indicating the structuring of water due to the formation of clusters consisting of a few molecules, has been revealed.

This work investigates the quality of the ENDF 56Fe cross-section libraries for describing the transport of fast neutrons in iron. We have used the D(d,n)3He reaction with a pulsed 7-MeV deuteron beam energy as a neutron source and analyzed the neutrons transmitted through two natural iron spheres of thicknesses 3 and 8 cm. The experimental neutron time-of-flight transmitted spectra for various angles are compared with MCNP simulations. Our result indicates the possibility of an underestimation of the nonelastic cross section and an overestimation of the elastic cross section for 56Fe in the ENDF/B-VII.1 library for the neutron energy range of 7.2 to 10.2 MeV. Our result agrees qualitatively with the Ramsauer model and optical model calculations. This discrepancy in the library cross section might lead to an underestimation/overestimation of material damage in nuclear reactor calculations. A newer evaluation, ENDF/B-VIII.0, was released subsequent to the completion of the majority of this project....

The spectra of multifrequency parametric stimulated Raman scattering in a barium nitrate single crystal is investigated. When this single crystal is excited by ultrashort (80 ps) YAG : Nd3+ laser pulses with a wavelength of 1064 nm, a frequency comb of eight anti-Stokes components is observed in the visible spectral range. The Raman satellites are due to the totally symmetric vibrational modes of barium nitrate single crystal. The frequencies of the corresponding Raman Stokes components in the IR range (from 1193 to 9662 nm) are calculated. The results of the study open the way to form an array of laser frequencies from the IR to green spectral range with a period of 1047 cm–1.

Comprehensive characterization of post-translationally modified histone proteoforms is challenging due to their high isobaric and isomeric content. Trapped ion mobility spectrometry (TIMS), implemented on a quadrupole/time-of-flight (Q-ToF) mass spectrometer, has shown great promise in discriminating isomeric complete histone tails. The absence of electron activated dissociation (ExD) in the current platform prevents the comprehensive characterization of unknown histone proteoforms. In the present work, we report for the first time the use of an electromagnetostatic (EMS) cell devised for nonergodic dissociation based on electron capture dissociation (ECD), implemented within a nESI-TIMS-Q-ToF mass spectrometer for the characterization of acetylated (AcK18 and AcK27) and trimethylated (TriMetK4, TriMetK9 and TriMetK27) complete histone tails. The integration of the EMS cell in a TIMS-q-TOF MS permitted fast mobility-selected top-down ECD fragmentation with near 10% efficiency overall. The potential of this coupling was illustrated using isobaric (AcK18/TriMetK4) and isomeric (AcK18/AcK27 and TriMetK4/TriMetK9) binary H3 histone tail mixtures, and the H3.1 TriMetK27 histone tail structural diversity (e.g., three IMS bands atz= 7+). The binary isobaric and isomeric mixtures can be separated in the mobility domain withR IMS> 100 and the nonergodic ECD fragmentation permitted the PTM localization (sequence coverage of ∼86%). Differences in the ECD patterns per mobility band of thez= 7+ H3 TriMetK27 molecular ions suggested that the charge location is responsible for the structural differences observed in the mobility domain. This coupling further enhances the structural toolbox with fast, high resolution mobility separations in tandem with nonergodic fragmentation for effective proteoform differentiation.

The achievement of global sustainability agendas, such as the Sustainable Development Goals, relies on transformational change across society, economy, and environment that are co-created in a transdisciplinary exercise by all stakeholders. Within this context, environmental and societal change is increasingly understood and represented via participatory modelling for genuine engagement with multiple collaborators in the modelling process. Despite the diversity of participatory modelling methods to promote engagement and co-creation, it remains uncertain what the ideal extent and modes of participation are in different contexts, and how to select the suitable methods to use in a given situation. Based on a review of available methods and specification of potential contextual requirements, we propose a unifying framework to guide how collaborators of different disciplinary backgrounds can work together and evaluate the suitability of participatory modelling methods for co-creating sustainability pathways. The evaluation of method suitability promises the integration of concepts and approaches necessary to address the complexities of problems at hand while ensuring robust methodologies based on well-tested evidence and negotiated among participants. Using two illustrative case studies, we demonstrate how to explore and evaluate the choice of methods for participatory modelling in varying contexts. The insights gained can inform creative participatory approaches to pathway development through tailored combinations of methods that best serve the specific sustainability context of particular case studies.

Nuclear reactions of interest for astrophysics and applications often rely on statistical model calculations for nuclear reaction rates, particularly for nuclei far from $\beta$-stability. However, statistical model parameters are often poorly constrained, where experimental constraints are particularly sparse for exotic nuclides. For example, our understanding of the breakout from the NiCu cycle in the astrophysical rp-process is currently limited by uncertainties in the statistical properties of the proton-rich nucleus $^{60}$Zn. We have determined the nuclear level density of $^{60}$Zn using neutron evaporation spectra from $^{58}$Ni($^3$He, n) measured at the Edwards Accelerator Laboratory. We compare our results to a number of theoretical predictions, including phenomenological, microscopic, and shell model based approaches. Notably, we find the $^{60}$Zn level density is somewhat lower than expected for excitation energies populated in the $^{59}$Cu(p,$\gamma$)$^{60}$Zn reaction under rp-process conditions. This includes a level density plateau from roughly 5-6 MeV excitation energy, which is counter to the usual expectation of exponential growth and all theoretical predictions that we explore. A determination of the spin-distribution at the relevant excitation energies in $^{60}$Zn is needed to confirm that the Hauser-Feshbach formalism is appropriate for the $^{59}$Cu(p,$\gamma$)$^{60}$Zn reaction rate at X-ray burst temperatures., Comment: 10 pages, 8 figures

© 2020 Elsevier Ltd Serious games and gamification are useful tools for learning and sustaining long-term engagement in the activities that are not meant to be entertaining. However, the application of game design in the participatory modeling context remains fragmented and mostly limited to user-friendly interfaces, storytelling, and visualization for better representation of the simulation models. This paper suggests possible extensions of game design use for each stage of the participatory modeling process, aiming at better learning, communication among stakeholders, and overall engagement. The proposed extensions are based on the effects that different types of game-like applications bring to the aspects of social learning and the contribution of gamification to engagement, motivation, and enjoyment of some activities. We conclude that serious games and gamification have a high potential for improving the quality of the participatory modeling process, while also highlighting additional research that is needed for designing particular practical gamified applications in this context.

System-of-systems approaches for integrated assessments have become prevalent in recent years. Such approaches integrate a variety of models from different disciplines and modeling paradigms to represent a socio-environmental (or social-ecological) system aiming to holistically inform policy and decision-making processes. Central to the system-of-systems approaches is the representation of systems in a multi-tier framework with nested scales. Current modeling paradigms, however, have disciplinary-specific lineage, leading to inconsistencies in the conceptualization and integration of socio-environmental systems. In this paper, a multidisciplinary team of researchers, from engineering, natural and social sciences, have come together to detail socio-technical practices and challenges that arise in the consideration of scale throughout the socio-environmental modeling process. We identify key paths forward, focused on explicit consideration of scale and uncertainty, strengthening interdisciplinary communication, and improvement of the documentation process. We call for a grand vision (and commensurate funding) for holistic system-of-systems research that engages researchers, stakeholders, and policy makers in a multi-tiered process for the co-creation of knowledge and solutions to major socio-environmental problems., Highlights • Scale incompatibilities among system representations are a key challenge in socio-environmental systems modeling. • Issues of scale arise from the complexity, size and heterogeneity of the constituent systems and their interactions. • A more holistic systems-of-systems modeling framework is needed within which to integrate current approaches and tools. • Socio-technical considerations for system-of-systems modeling is presented from a range of disciplinary perspectives.

In this paper we present the first systematic analysis of the impact of the populated vs. intrinsic spin distribution on the nuclear level density and γ-ray strength function retrieved through the Oslo Method. We illustrate the effect of the spin distribution on the recently performed 239Pu(d,pγ)240Pu experiment using a 12 MeV deuteron beam performed at the Oslo Cyclotron Lab. In the analysis we couple state-of-the-art calculations for the populated spin-distributions with the Monte-Carlo nuclear decay code RAINIER to compare Oslo Method results to the known input. We find that good knowledge of the populated spin distribution is crucial and show that the populated distribution has a significant impact on the extracted nuclear level density and γ-ray strength function for the 239Pu(d,pγ)240Pu case.

Integrated geographic modelling and simulation is a computational means to improve understanding of the environment. With the development of Service Oriented Architecture (SOA) and web technologies, it is possible to conduct open, extensible integrated geographic modelling across a network in which resources can be accessed and integrated, and further distributed geographic simulations can be performed. This open web-distributed modelling and simulation approach is likely to enhance the use of existing resources and can attract diverse participants. With this approach, participants from different physical locations or domains of expertise can perform comprehensive modelling and simulation tasks collaboratively. This paper reviews past integrated modelling and simulation systems, highlighting the associated development challenges when moving to an open web-distributed system. A conceptual framework is proposed to introduce a roadmap from a system design perspective, with potential use cases provided. The four components of this conceptual framework - a set of standards, a resource sharing environment, a collaborative integrated modelling environment, and a distributed simulation environment - are also discussed in detail with the goal of advancing this emerging field.

Organic food has important environmental and health benefits, decreasing the toxicity of agricultural production, improving soil quality, and overall resilience of farming. Increasing consumers’ demand for organic food reinforces the rate of organic farming adoption and the level of farmers' risk acceptance. Despite the recorded 20% growth in organically managed farmland, its global land area is still far less than expected, only 1.4%. Increasing demand for organic food is an important pathway towards sustainable food systems. We explore this consumer-centric approach by developing a theoretically- and empirically-grounded agent-based model. Three behavioral theories – theory of planned behavior, alphabet theory, and goal-framing – describe individual food purchasing decisions in response to policies. We take wine sector as an example to calibrate and validate the model for the case study of Sydney, Australia. The discrepancy between consumer intention and purchasing behavior for organic wine can be explained by a locked-in vicious cycle. We assess the effectiveness of different policies such as wine taxation, and informational-education campaigns to influence consumer choices. The model shows that these interventions are non-additive: raising consumer awareness and increasing tax on less environmentally friendly wines simultaneously is more successful in promoting organic wine than the sum of the two policies introduced separately. The phenomenon of undercover altruism amplifies the preference for organic wine, and the tipping point occurs at around 35% diffusion rate in the population. This research suggests policy implications to help decision-makers in the food sector make informed decisions about organic markets.

Results of tensile strength test of layered metal-polymer composite material on the basis of aluminum alloy sheets and layers of carbon fiber reinforced plastics were analyzed. The efficiency of complex anticorrosive protection from the influence of external factors was studied.

Background: Reaction rates of radiative capture reactions can play a crucial role in the nucleosynthesis of heavy nuclei in explosive stellar environments. These reaction rates depend strongly on $\ensuremath{\gamma}$-ray decay widths in the reaction products, which are, for nonresonant capture reactions at high excitation energies, derived from the $\ensuremath{\gamma}$-ray strength function and the nuclear level density. Recently, the ratio method was applied to primary $\ensuremath{\gamma}$ rays observed from ($d,p$) reactions and nuclear resonance fluorescence measurements to extract the dipole strength in atomic nuclei and to test the generalized Brink-Axel hypothesis.Purpose: The purpose of this work is to apply the ratio method to primary $\ensuremath{\gamma}$-ray intensities of the $^{63,65}\mathrm{Cu}(p,\ensuremath{\gamma})$ reactions to extract $\ensuremath{\gamma}$-ray strength information on the nuclei $^{64,66}\mathrm{Zn}$. The impact of spin distribution, total $\ensuremath{\gamma}$-ray decay widths, level densities, and width fluctuations on the application of the ratio method will be discussed. Additionally, by comparing the relative $\ensuremath{\gamma}$-ray strength at different excitation energies, conclusions on the validity of the generalized Brink-Axel hypothesis can be made.Method: The radiative proton capture reaction measurements have been performed at the HORUS $\ensuremath{\gamma}$-ray spectrometer of the University of Cologne at one excitation energy for each reaction. Primary $\ensuremath{\gamma}$-ray intensities have been determined by normalizing secondary $\ensuremath{\gamma}$-ray transitions in two-step cascades using their absolute branching ratio. The ratio method was applied to the measured primary $\ensuremath{\gamma}$-ray intensities as well as to previous measurements by Erlandsson $et$ $al.$ at different excitation energies.Results: The relative strength function curve for $^{64}\mathrm{Zn}$ from our measurement shows no significant deviation from the previous measurement at a different excitation energy. The same is true for $^{66}\mathrm{Zn}$ where both measurements were at almost the same excitation energy. Absolute $\ensuremath{\gamma}$-strength function values have been obtained by normalizing the relative curves to quasiparticle random phase approximation calculations because of the absence of experimental data in the respective energy region.Conclusion: The generalized Brink-Axel hypothesis, i.e., the independence of the strength function on the excitation energy, seems to hold in the studied energy region and nuclei. The method to obtain primary $\ensuremath{\gamma}$-ray intensities from two-step cascade spectra was shown to be a valuable and sensitive tool although its uncertainties are connected to the knowledge of the low-energy level scheme of the investigated nucleus. The scaling in the ratio method should be taken with care, because the relative strength is not a simple sum of ${f}_{E1}$ and ${f}_{M1}$ but a somewhat complex linear combination dependent on the excitation energy of the nucleus.

At the present time, the Dubna gas-filled separator is the world’s leading physical facility in the field of synthesis of superheavy elements. This is the device where new elements with Z = 114–118 (Fl, Mc, Lv, Ts, Og) were synthesized. The original tools and methods considered in this paper are applied in reactions of complete fusion of actinide target + 48Ca → SHN + xn type. Modification of the active correlation method is planned after the launch of new DC-280 cyclotron developed at the Flerov Laboratory of Nuclear Reactions in 2019.

Compared to traditional collision induced dissociation methods, electron capture dissociation (ECD) provides more comprehensive characterization of large peptides and proteins as well as preserves labile post-translational modifications. However, ECD experiments are generally restricted to the high magnetic fields of FTICR-MS that enable the reaction of large polycations and electrons. Here, we demonstrate the use of an electromagnetostatic ECD cell to perform ECD and hybrid ECD methods utilizing 193 nm photons (ECuvPD) or collisional activation (EChcD) in a benchtop quadrupole–Orbitrap mass spectrometer. The electromagnetostatic ECD cell was designed to replace the transfer octapole between the quadrupole and C-trap. This implementation enabled facile installation of the ECD cell, and ions could be independently subjected to ECD, UVPD, HCD, or any combination. Initial benchmarking and characterization of fragmentation propensities for ECD, ECuvPD, and EChcD were performed using ubiquitin (8.6 kDa). ECD yielded extensive sequence coverage for low charge states of ubiquitin as well as for the larger protein carbonic anhydrase II (29 kDa), indicating pseudo-activated ion conditions. Additionally, relatively high numbers of d- and w-ions enable differentiation of isobaric isoleucine and leucine residues and suggest a distribution of electron energies yield hot-ECD type fragmentation. We report the most comprehensive characterization to date for model proteins up to 29 kDa and a monoclonal antibody at the subunit level. ECD, ECuvPD, and EChcD yielded 93, 95, and 91% sequence coverage, respectively, for carbonic anhydrase II (29 kDa), and targeted online analyses of monoclonal antibody subunits yielded 86% overall antibody sequence coverage.

Hydrological and biogeochemical processes are essential for material and energy exchange among climate-soil-plant systems and, thus, play an important role in terrestrial ecosystems. In particular, the water-carbon dynamics determine the status and change of ecosystems. Therefore, understanding the spatiotemporal features of the water and carbon cycles is of great importance for watershed ecosystem management. This study employed a newly coupled hydro-biogeochemical model (SWAT-DayCent) to investigate the spatiotemporal characteristics and evolution of the water cycle (evapotranspiration (ET), soil water, and water yield) and carbon cycle (net primary productivity (NPP), soil organic carbon (SOC)) in a typical loess gully watershed (the Jinghe River Basin, JRB) on the Loess Plateau of China during the period of 2000–2010. The satisfactory performance of the coupled model demonstrates that the SWAT-DayCent model is capable of simulating hydro-biogeochemical processes at the watershed scale in the Loess Plateau region. The spatial distributions of hydro-biogeochemical components varied significantly over the JRB—a decreasing gradient from south to north in hydrological variables and NPP, a higher SOC in the western margin than other parts, and a general increasing trend for all the five components in the southeastern part. Temporally, the hydrological variables showed a slightly decreasing trend, the NPP underwent a slight upward trend, but the SOC decreased significantly in the whole basin under the current climate conditions. The correlation analysis between hydrologic components and carbon cycle indicated that the water cycle may have synergies with NPP but may exert little influence on SOC. Overall, our quantitative analyses over time and space can be informative in soil and water conservation practices and ecosystem service enhancement in the JRB specifically and other parts of the Loess Plateau region as well.

Wave processes occurring in a fractured rock material in seismic exploration are numerically simulated and studied. The grid-characteristic method on hexahedral grids is extended to construct a seismic image of a fractured elastic medium (i.e., the positions of the reflecting layers under the daytime surface). The underlying idea is that the method is applied to both direct and adjoint problems (in the latter problem, seismometer data recorded on the daytime surface are transformed into corresponding seismic sources). In this case, a seismic image is obtained as the convolution of the direct and adjoint fields. Numerical computations are used to produce synthetic seismograms (time dependences of point oscillations on the daytime surface) for rock materials with gas-saturated and liquid-saturated cracks. The inhomogeneities are explicitly described (at the stage of hexahedral grid generation) and the stressed state on their boundaries is updated at every time step (by solving a contact discontinuity problem). The algorithm is used to construct seismic images for media. An analysis of the results yields information not only on the locations of the cracks, but also on their spatial orientations.

We have measured photoluminescence spectra of an aqueous uranyl chloride solution under excitation by various light sources: semiconductor light-emitting diodes and cw laser. The excitation wavelength lay within a resonance absorption band of uranyl chloride, which ensured photoluminescence detection at exposure times of 10–3 s using an extremely small volume of the substance (10–9 cm3). The photoluminescence spectra were measured using a small minispectrometer, which allowed us to analyze the spectra in the range 200–1000 nm.

Isofrequency dependences of the spectral intensities of inelastic scattering in LiTaO3, Pb5Ge3O11, BaTiO3, and KNbO3 crystals are registered at a fixed frequency of the spectrometer close to that of the exciting radiation. Results from soft mode analysis are presented.

© 2017 Informa UK Limited, trading as Taylor & Francis Group. Modeling and simulation are recognized as effective tools for management and decision support across various disciplines; however, poor communication of results to the end users is a major obstacle for properly using and understanding model output. Visualizations can play an essential role in making modeling results accessible for management and decision-making. Virtual reality (VR) and virtual geographic environments (VGEs) are popular and potentially very rewarding ways to visualize socio-environmental models. However, there is a fundamental conflict between abstraction and realism: models are goal-driven, and created to simplify reality and to focus on certain crucial aspects of the system; VR, in the meanwhile, by definition, attempts to replicate reality as closely as possible. This elevated realism may add to the complexity curse in modeling, and the message might be diluted by too many (background) details. This is also connected to information overload and cognitive load. Moreover, modeling is always associated with the treatment of uncertainty–something difficult to present in VR. In this paper, we examine the use of VR and, specifically, VGEs in socio-environmental modeling, and discuss how VGEs and simulation modeling can be married in a mutually beneficial way that makes VGEs more effective for users, while enhancing simulation models.

In salt marshes, abiotic factors, interspecific competition or facilitation, and herbivory have been discussed extensively as important drivers of marsh plant distribution patterns. However, the relative importance of various regeneration processes across stress gradients received little attention, despite their importance in explaining plant community dynamics. In this study, we built a stage-structured plant assembly model to study how the influence of each regeneration process on plant assembly dynamics varies with environmental stress level, plant succession stage and initial seed availability, in a salt marsh in Yellow River Delta National Nature Reserve in China. We found plant assembly at higher saline conditions is mainly governed by stress tolerance regardless of the stage of succession and initial seed availability, as salinity stress can suppress biomass accumulation and propagule production of salt intolerant species. Under less saline conditions with high seed availability, juvenile competition plays the most important role throughout succession. When initial seed availability is low, dispersal is more important at the beginning, but juvenile competition is more important at later stage and determines the plant competition outcomes. Our findings imply seed availability is important in determining plant succession trajectories under less stressful conditions, and should be given more attention during restoration management in coastal marshes.

Including stakeholders in environmental model building and analysis is an increasingly popular approach to understanding ecological change. This is because stakeholders often hold valuable knowledge about socio-environmental dynamics and collaborative forms of modeling produce important boundary objects used to collectively reason about environmental problems. Although the number of participatory modeling (PM) case studies and the number of researchers adopting these approaches has grown in recent years, the lack of standardized reporting and limited reproducibility have prevented PM's establishment and advancement as a cohesive field of study. We suggest a four-dimensional framework (4P) that includes reporting on dimensions of (1) the Purpose for selecting a PM approach (the why); (2) the Process by which the public was involved in model building or evaluation (the how); (3) the Partnerships formed (the who); and (4) the Products that resulted from these efforts (the what). We highlight four case studies that use common PM software-based approaches (fuzzy cognitive mapping, agent-based modeling, system dynamics, and participatory geospatial modeling) to understand human–environment interactions and the consequences of ecological changes, including bushmeat hunting in Tanzania and Cameroon, agricultural production and deforestation in Zambia, and groundwater management in India. We demonstrate how standardizing communication about PM case studies can lead to innovation and new insights about model-based reasoning in support of ecological policy development. We suggest that our 4P framework and reporting approach provides a way for new hypotheses to be identified and tested in the growing field of PM.

The use of industrial internet networks with net-centric control is the driving trend behind the future material manufacturing of goods and services. The promising future of this approach is provided by these complex net-centric systems functioning with high reliability. The problem of intelligent net-centric control and reliable network functioning is fundamental, with the additional requirement that the system should preserve stakeholder security and privacy according to policies. The issue is that such systems are characterized by complex multi-parameter operability modes controlled by various criteria. This study considers an approach to providing reliable management of complicated Internet of things (IoT) systems. This is achieved by solving multi-criteria tasks over many processes of various physical natures. Corresponding methods of hierarchical decomposition of multi-criteria tasks, process levels of multi-criteria optimization, specifics of aggregation levels, and the master equation of the optimization process are described.

The problem solution for the thrust sector bearing of a hydrogenerator with oil lubrication is considered. The value of the most important hydrodynamic characteristic of the thrust bearing, which is the lifting force, is defined. The pressure field is determined by the direct numerical integration of the Navier-Stokes equations for a lubricating oil layer. The case of the absence of heat exchange between the lubrication layer and solid-state components of the thrust bearing and the case when the heat exchange is taken into account are considered. The calculation results, which are compared with an experiment, are presented. The research results can serve as the basis to develop automation systems for designing hydrogenerator thrust bearings.

A technique of probe photoluminescence and Raman spectroscopy has been developed. This technique makes it possible to detect small (10−6 to 10−8 g) amounts of uranyl compounds at short exposure times (1−10 s). The photoluminescence spectra of Na[UO2CH3(COO)3] polycrystals recorded upon excitation by short-wavelength radiation of LEDs and lasers are found to contain equidistant bands with a shift of 854 cm−1, which corresponds to the frequency of totally symmetric uranyl vibration also manifesting itself in Raman spectra.

The synthesis and characterization of a lipidlike electrostatic spin probe, (S)-2,3-bis(palmitoyloxy)propyl 2-((4-(4-(dimethylamino)-2-ethyl-1-oxyl-5,5-dimethyl-2,5-dihydro-1H-imidazol-2-yl)benzyl)disulfanyl)ethyl phosphate (IKMTSL-PTE), are being reported. The intrinsic pKa0 of IKMTSL-PTE was determined by X-band (9.5 GHz) electron paramagnetic resonance (EPR) titration of a water-soluble model compound, 4-(dimethylamino)-2-ethyl-2-(4-(((2-hydroxyethyl)disulfanyl)methyl)phenyl)-5,5-dimethyl-2,5-dihydro-1H-imidazol-1-oxyl (IKMTSL-ME), an adduct of methanethiosulfonate spin label IKMTSL and 2-mercaptoethanol. The pKa0 of IKMTSL-ME in bulk aqueous solutions was found to be significantly higher than that of 4-(((2-hydroxyethyl)disulfanyl)methyl)-2,2,3,5,5-pentamethylimidazolidin-1-oxyl (IMTSL-ME), an adduct of the corresponding methanethiosulfonate spin label IMTSL and 2-mercaptoethanol (17 °C, pKa0 = 6.16 ± 0.03 vs 20 °C, pKa0 = 3.33 ± 0.03, respectively). A series of EPR titration experiments with IKMTSL-ME in aqueous solutions containing 0-60% v/v isopropanol have been carried out at 17 and 48 °C to determine the effects of temperature and bulk dielectric permittivity constant, e, on the probe pKa. A linear relationship between the probe pKa and e has been established and found to be essentially the same at 17 and 48 °C. The polarity term contributing to the pKa of IKMTSL-PTE at an uncharged lipidlike interface was determined by incorporating the probe into electrically neutral micelles formed from nonionic detergent Triton X-100, and it was found, similar to IMTSL-PTE, to be negative. In negatively charged DMPG lipid bilayers, IKMTSL-PTE exhibits ionization transitions with significantly higher pKa values than those previously reported for IMTSL-PTE (e.g., at 17 °C, pKai = 7.80 ± 0.03 vs pKa0 = 5.70 ± 0.05). The surface electrostatic potentials of DMPG lipid bilayers calculated using IKMTSL-PTE titration data were found to be somewhat lower than those calculated using IMTSL-PTE. The lower values measured by IKMTSL-PTE are the likely consequences of the structure of the linker that positions the reporter nitroxide further away from the bilayer plane into aqueous phase. Overall, the ionization transitions of IKMTSL-PTE with pKa values close to the neutral pH range make this lipidlike molecule a valuable spectroscopic EPR probe for studying the electrostatic phenomena at biological interfaces, including lipid bilayer/membrane protein systems, that could be unstable in the acidic pH range accessible by the previously available probes.

Spin probe and spin labeling Electron Paramagnetic Resonance methods are indispensable research tools for solving a wide range of bioanalytical problems—from measuring microviscosity and polarity of phase-separated liquids to oxygen concentrations in tissues. One of the emerging uses of spin probes are the studies of proton transfer-related and surface electrostatic phenomena. The latter Electron Paramagnetic Resonance methods rely on molecular probes containing an additional functionality capable of reversible ionization (protonation, in particular) in the immediate proximity to an Electron Paramagnetic Resonance-active reporter group, such as (N–O•) for nitroxides. The consequent formation of protonated and nonprotonated nitroxide species with different magnetic parameters (A iso, g iso) could be readily distinguished by Electron Paramagnetic Resonance. Bioanalytical Electron Paramagnetic Resonance studies employing pH-sensitive paramagnetic probes typically involve determination of the equilibrium constant (pK a) between the protonated and nonprotonated forms of the nitroxide. However, any chemical equilibrium involving charged species, such as ionization of acids and bases, and so the reversible protonation of the nitroxide, is known to be affected by an ionic strength of the solution. Currently, only scarce data for the effect of the solution ionic strength on the experimental pK a’s of the ionizable nitroxides can be found in the literature. Here we have carried out a series of Electron Paramagnetic Resonance titration experiments for aqueous solutions of 2,2,3,4,5,5-hexamethylimidazolidin-1-oxyl (HMI) nitroxide known for one of the largest differences in the isotropic nitrogen hyperfine coupling constant A iso between the protonated and nonprotonated forms. Electrolyte concentration was varied over an exceptionally large range (i.e., from 0.05 to 5.0 M) to elucidate the effect of ionic strength on the ionization constant of this pH-sensitive Electron Paramagnetic Resonance probe and the data were compared to the Debye–Huckel limiting law. Effects of the ionic strength on the magnetic parameters of the ionizable nitroxides are also discussed.

It is established that simple color centers of the F+ and F type (anion vacancies with one or two electrons, respectively) in anion-deficient corundum (α-Al2O3–δ) crystals can be transformed into complex centers (including divacancy centers of the F2 type) using a special thermo-optical treatment. A fine structure of the photoluminescence bands of complex centers of both the known and unknown natures was recorded in these crystals at helium temperatures in the near-IR range. A comparison with the photoluminescence bands in neutron-irradiated α-Al2O3 samples with the initial stoichiometric composition reveals their complete similarity, which indicates the possibility of nonradiative formation of complex centers in α-Al2O3.

One of the core components of remote sensing based maritime surveillance applications is vessel detection. It helps to prevent and investigate different unlawful actions as well as environmental hazards present at sea. Growing constellation of very high resolution (VHR) optical satellite sensors are able to frequently cover large areas with spatial resolution of up to 0.3m per pixel, which is sufficient to detect and distinguish different types of vessels. This paper presents a novel method for automatic multiclass vessel detection with use of deep convolutional neural networks (DCNN) and principle component analysis (PCA). The described approach provides reasonable performance and therefore is potentially suitable for near real time (NRT) applications.

The paper is devoted to research in the field of software maintenance automation. An approach to solving customer requests based on the use of the Doc2Vec algorithm is proposed. It consists of finding semantically related resolved requests, as well as identifying qualified software engineers in the Jira bug tracking system. The developed software tool implements the proposed approach and provides reports which help software engineers in solving unresolved customer requests. The experiment compares the automated approach to resolving customer requests with the manual one. The results show advantages of using the software tool in the maintenance process.

The Oslo method has been applied to particle-$\ensuremath{\gamma}$ coincidences following the $^{239}\mathrm{Pu}(d,p)$ reaction to obtain the nuclear level density (NLD) and $\ensuremath{\gamma}$-ray strength function ($\ensuremath{\gamma}\mathrm{SF}$) of $^{240}\mathrm{Pu}$. The experiment was conducted with a 12 MeV deuteron beam at the Oslo Cyclotron Laboratory. The low spin transfer of this reaction leads to a spin-parity mismatch between populated and intrinsic levels. This is a challenge for the Oslo method as it can have a significant impact on the extracted NLD and $\ensuremath{\gamma}\mathrm{SF}$. We have developed an iterative approach to ensure consistent results even for cases with a large spin-parity mismatch, in which we couple Green's function transfer calculations of the spin-parity dependent population cross-section to the nuclear decay code rainier. The resulting $\ensuremath{\gamma}\mathrm{SF}$ shows a pronounced enhancement between 2--4 MeV that is consistent with the location of the low-energy orbital $M1$ scissors mode.

The use of simulation models is essential when exploring transitions to low-carbon futures and climate change mitigation and adaptation policies. There are many models developed to understand socio-environmental processes and interactions, and analyze alternative scenarios, but hardly one single model can serve all the needs. There is much expectation in climate-energy research that constructing new purposeful models out of existing models used as building blocks can meet particular needs of research and policy analysis. Integration of existing models, however, implies sophisticated coordination of inputs and outputs across different scales, definitions, data and software. This paper presents an online integration platform which links various independent models to enhance their scope and functionality. We illustrate the functionality of this web platform using several simulation models developed as standalone tools for analyzing energy, climate and economy dynamics. The models differ in levels of complexity, assumptions, modeling paradigms and programming languages, and operate at different temporal and spatial scales, from individual to global. To illustrate the integration process and the internal details of our integration framework we link an Integrated Assessment Model (GCAM), a Computable General Equilibrium model (EXIOMOD), and an Agent Based Model (BENCH). This toolkit is generic for similar integrated modeling studies. It still requires extensive pre-integration assessment to identify the appropriate models and links between them. After that, using the web service approach we can streamline module coupling, enabling interoperability between different systems and providing open access to information for a wider community of users. © 2019 by the authors. This research was funded by COMPLEX—Knowledge Based Climate Mitigation Systems for a Low Carbon Economy Project, EU-FP7-308601. I.A. was supported by the Spanish Government through María de Maeztu excellence accreditation MDM-2017-0714 and the grant RTI2018-099858-A-100, and the Czech Science Foundation under the project VEENEX GA Cˇ R 16-17978S.

A new short-lived neutron-deficient isotope Np-220 was synthesized in the fusion-evaporation reaction Re-185(Ar-40, 5n)Np-220 at the gas-filled recoil separator SHANS. Based on the measurement of the correlated alpha-decay chains, the decay properties of Np-220 with E-alpha = 10040(18) keV and T-1/2 = 25(-7)(+14 )mu s were determined, which are in good agreement with theoretical predictions. From the new experimental results coupled with the recently reported alpha-decay data of Np-219,Np-223, the alpha-decay systematics for Np isotopes around N = 126 was established, which allows us for the first time to test the robustness of the N = 126 shell closure in Z = 93 Np isotopes. The results also indicate that, in the region of nuclei with Z >= 83, the proton drip line has been reached for all odd-Z isotopes up to Np.

New invariant and consistent goodness-of-fit tests for multivariate normality are introduced. Tests are based on the Karhunen–Loeve transformation of a multidimensional sample from a population. A comparison of simulated powers of tests and other well-known tests with respect to some alternatives is given. The simulation study demonstrates that power of the proposed McCull test almost does not depend on the number of grouping cells. The test shows an advantage over other chi-squared type tests. However, averaged over all of the simulated conditions examined in this article, the Anderson–Darling type and the Cramer–von Mises type tests seem to be the best.