Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100)

Lateral interactions between carbon monoxide molecules adsorbed on a copper Cu(100) surface are investigated via semiclassical initial value representation (SC-IVR) molecular dynamics. A previous analytical potential is extended to include long-range dipole interactions between coadsorbed molecules and preliminary classical simulations were performed to tune the potential parameters. Then, the spectra for several coadsorbed molecules are calculated using the multiple coherent states approximation of the time-averaging representation of the SC-IVR propagator. Results show strong resonances between coadsorbed molecules as observed by past experiments. Resonances turn into dephasing when isotopical substitutions are performed

Transnational agricultural land acquisitions threaten biodiversity in the Global South

Agricultural large-scale land acquisitions have been linked with enhanced deforestation and land use change. Yet the extent to which transnational agricultural large-scale land acquisitions (TALSLAs) contribute to—or merely correlate with—deforestation, and the expected biodiversity impacts of the intended land use changes across ecosystems, remains unclear. We examine 178 georeferenced TALSLA locations in 40 countries to address this gap. While forest cover within TALSLAs decreased by 17% between 2000 and 2018 and became more fragmented, the spatio-temporal patterns of deforestation varied substantially across regions. While deforestation rates within initially forested TALSLAs were 1.5 (Asia) to 2 times (Africa) higher than immediately surrounding areas, we detected no such difference in Europe and Latin America. Our findings suggest that, whereas TALSLAs may have accelerated forest loss in Asia, a different mechanism might emerge in Africa where TALSLAs target areas already experiencing elevated deforestation. Regarding biodiversity (here focused on vertebrate species), we find that nearly all (91%) studied deals will likely experience substantial losses in relative species richness (−14.1% on average within each deal)—with mixed outcomes for relative abundance—due to the intended land use transitions. We also find that 39% of TALSLAs fall at least partially within biodiversity hotspots, placing these areas at heightened risk of biodiversity loss. Taken together, these findings suggest distinct regional differences in the nature of the association between TALSLAs and forest loss and provide new evidence of TALSLAs as an emerging threat to biodiversity in the Globa

Shear-induced pressure changes and seepage phenomena in a deforming porous layer-I

We present a model for flow and seepage in a deforming, shear-dilatant sensitive porous layer that enables estimates of the excess pore fluid pressures and flow rates in both the melt and solid phase to be captured simultaneously as a function of stress rate. Calculations are relevant to crystallizing magma in the solidosity range 0.5–0.8 (50–20 per cent melt), corresponding to a dense region within the solidification front of a crystallizing magma chamber. Composition is expressed only through the viscosity of the fluid phase, making the model generally applicable to a wide range of magma types. A natural scaling emerges that allows results to be presented in non-dimensional form. We show that all length-scales can be expressed as fractions of the layer height H, timescales as fractions of H2(nβ'θ+ 1)/(θk) and pressures as fractions of . Taking as an example the permeability k in the mush of the order of magnitude 1015 m2 Pa1 s1, a layer thickness of tens of metres and a mush strength (θ) in the range 108–1012 Pa, an estimate of the consolidation time for near-incompressible fluids is of the order of 105–109 s. Using mush permeability as a proxy, we show that the greatest maximum excess pore pressures develop consistently in rhyolitic (high-viscosity) magmas at high rates of shear ( , implying that during deformation, the mechanical behaviour of basaltic and rhyolitic magmas will differ. Transport parameters of the granular framework including tortuosity and the ratio of grain size to layer thickness (a/H) will also exert a strong effect on the mechanical behaviour of the layer at a given rate of strain. For dilatant materials under shear, flow of melt into the granular layer is implied. Reduction in excess pore pressure sucks melt into the solidification front at a velocity proportional to the strain rate. For tectonic rates (generally 1014 s1), melt upwelling (or downwelling, if the layer is on the floor of the chamber) is of the order of cm yr1. At higher rates of loading comparable with emplacement of some magmatic intrusions (1010 s1), melt velocities may exceed effects due to instabilities resulting from local changes in density and composition. Such a flow carries particulates with it, and we speculate that these may become trapped in the granular layer depending on their sizes. If on further solidification the segregated grain size distribution of the particulates is frozen in the granular layer, structure formation including layering and grading may result. Finally, as the process settles down to a steady state, the pressure does not continue to decrease. We find no evidence for critical rheological thresholds, and the process is stable until so much shear has been applied that the granular medium fails, but there is no hydraulic failure

The new Checklist of the Italian Fauna: marine Mollusca.

The mollusc fauna of the Mediterranean Sea is still considered as the best-known marine mollusc fauna in the world. The previous modern checklists of marine Mollusca were produced by joint teams of amateurs and professionals. During the last years the Italian Society of Malacology (Società Italiana di Malacologia – S.I.M.) maintained an updated version of the Mediterranean checklist, that served as the backbone for the development of the new Italian checklist. According to the current version (updated on April 1st, 2021), 1,777 recognised species of marine molluscs are present in the Italian Economic Exclusive Zone, including also the Tyrrhenian coasts of Corsica and the continental shelf of the Maltese archipelago. The new checklist shows an increase of 17% of the species reported in the 1995 Checklist. This is largely (yet not solely) due to the new wave of studies based on Integrative Taxonomy approaches. A total of 135 species (7.6%) are strictly endemic to the Italian waters; 44 species (2.5%) are alien and correspond to the 28% of the Mediterranean alien marine molluscs. All eight extant molluscan classes are represented. The families represented in the Italian fauna are 307, an increase of 14.6% from the first checklist, partly due to new records and partly to new phylogenetic systematics. Compared with the whole Mediterranean malacofauna, the Italian component represents 71% in species and 61% in families, which makes it a very remarkable part of the Mediterranean fauna

Archetype analysis in sustainability research : meanings, motivations, and evidence-based policy making

Archetypes are increasingly used as a methodological approach to understand recurrent patterns in variables and processes that shape the sustainability of social-ecological systems. The rapid growth and diversification of archetype analyses has generated variations, inconsistencies, and confusion about the meanings, potential, and limitations of archetypes. Based on a systematic review, a survey, and a workshop series, we provide a consolidated perspective on the core features and diverse meanings of archetype analysis in sustainability research, the motivations behind it, and its policy relevance. We identify three core features of archetype analysis: recurrent patterns, multiple models, and intermediate abstraction. Two gradients help to apprehend the variety of meanings of archetype analysis that sustainability researchers have developed: (1) understanding archetypes as building blocks or as case typologies and (2) using archetypes for pattern recognition, diagnosis, or scenario development. We demonstrate how archetype analysis has been used to synthesize results from case studies, bridge the gap between global narratives and local realities, foster methodological interplay, and transfer knowledge about sustainability strategies across cases. We also critically examine the potential and limitations of archetype analysis in supporting evidence-based policy making through context-sensitive generalizations with case-level empirical validity. Finally, we identify future priorities, with a view to leveraging the full potential of archetype analysis for supporting sustainable development

Mitigating carbon dioxide impact of fossil/bio-refineries by acid gas to syngas technology: Sensitivity analysis and techno-economic assessment

Hydrogen sulfide is a highly toxic by-product in the refineries. Traditional sulfur recovery units are already used, but optimization studies on them are still limited. The proposed process evaluates the possibility of a new frontier for sulfur recovery and carbon dioxide emissions reduction in refineries. The technological kernel is the regenerative thermal reactor which allows to convert hydrogen sulfide with another challenging emission, carbon dioxide, to valuable products (syngas) and harmless compound as elemental sulfur and water. The work has compared the effectiveness of the proposed technology with the traditional sulphur recovery units in terms of techno-economics and environmental impacts by proposing several sensitivity analyses on the main process parameters. Results state that it greatly improves the sustainability of the process in terms of quality of syngas produced while limiting the emissions. The economic analysis results look to be very promising for a pilot plant setup

Reduced and detailed kinetic models comparison for thermal furnace of sulfur recovery units

Acid gas obtained from oil refineries contains large amounts of hydrogen sulfide, which are not allowed as the off-gas or burned to the atmosphere. The waste gas collected during the processes in the refineries contains a high amount of sulfur-bearing compounds, hence it should be sent to the sulfur recovery unit (SRU). Modified Claus process is the most common sulfur recovery process that is used around the world in the hydrocarbon processing industry. The thermal furnace is the most important part because the majority of the reactions occur in this unit. The aim of the current study is to investigate the possibility of using a reduced kinetic scheme in DSMOKE simulation environment. The hydrogen sulfide conversions are 75%, 80% and 86% obtained from plant data, detailed kinetic model and reduced kinetic model, respectively. Reduced kinetic model results agree with both detailed kinetic model results and plant data by 5% and 6% error

Impact of Kinetic Models on Methanol Synthesis Reactor Predictions: In Silico Assessment and Comparison with Industrial Data

The reactor is one of the most important equipment to be designed for optimal process operations. An appropriate reactor modeling leads to an efficient and optimal process conceptual design, simulation, and eventually construction. The key for success in this step is mainly related to kinetics. The present work is centered toward process simulation and aims at comparing three different kinetic models for methanol synthesis. The comparison shows how the refitted Graaf model, presented in a previous study, effectively predicts the performance of modern methanol synthesis loops. To pursue this objective, we simulated in Aspen HYSYS three methanol synthesis technologies (the most popular technologies in modern plants) and compared the results with industrial data. The proposed case study demonstrates that the refitted Graaf model is more accurate in output prediction than the well-established original Graaf and Vanden Bussche-Froment models, which are currently considered the industrial benchmark, thus showing how the refitted Graaf model is a potential candidate for future industrial applications