High-order averaging schemes with error bounds for thermodynamical properties calculations by MD simulations

We introduce high-order averaging formulae for the computation of statistical averages on the basis of the numerical simulation of long-time molecular dynamics trajectories. Using these formulae, we improve the convergence rate of the time average with respect to the computational effort. We provide some numerical examples that show the efficiency of our scheme. When trajectories are approximated using symplectic integration schemes (such as velocity Verlet), we give error bounds that provide guidelines to choose the parameters of the computation in order to reach a given desired accuracy in the most efficient manner

Long-time averaging for integrable Hamiltonian dynamics

International audienceGiven a Hamiltonian dynamics, we address the question of computing the space-average (referred as the ensemble average in the field of molecular simulation) of an observable through the limit of its time-average. For a completely integrable system, it is known that ergodicity can be characterized by a diophantine condition on its frequencies and that the two averages then coincide. In this paper, we show that we can improve the rate of convergence upon using a filter function in the time-averages. We then show that this convergence persists when a numerical symplectic scheme is applied to the system, up to the order of the integrator

Biological, socio-economic, and administrative opportunities and challenges to moving aquaculture offshore for small French oyster-farming companies

Oyster production has historically taken place in intertidal zones, and shellfish farms already occupy large extents of the French intertidal space. The expansion of French shellfish aquaculture within intertidal areas is therefore spatially limited, and moving production to the subtidal offshore environment is considered to be a possible solution to this problem. Finding new sites along the French Atlantic coast was studied here from the perspective of small oyster companies run by young farmers, who are interested in offshore bivalve aquaculture expansion compatible with their investment capacity. In assessing the feasibility of such offshore production, we considered three main issues: (1) bivalve growth potential and (2) technical feasibility and conflicting uses, both within a spatial framework, as well as (3) the steps and barriers of the administrative licensing process. Oyster spat in an experimental offshore cage showed significantly faster growth, in terms of both weight and length, compared to those in an intertidal cage, mainly due to lower turbidity and full-time feeding capacity (i.e., constant immersion in the water). A combination of Earth Observation data and bivalve ecophysiological modelling was then used to obtain spatial distribution maps of growth potential, which confirmed that offshore sites have better potential for oyster growth than the traditionally oyster-farmed intertidal sites overall, but that this is highly spatially variable. Small-scale producers indicated two technical factors constraining where farms could be located: bathymetry must be between 5 and 20 m and the distance from a harbor no more than five nautical miles. These were included along with maps of various environmental and socio-economic constraints in a Spatial Multi-Criteria Evaluation (SMCE). Touristic traffic and bottom trawling by fisherman were found to be the two other most restrictive variables. The GIS-based SMCE developed in this study showed that there is almost 400 km2 of highly- to very highly-suitable area within which to develop offshore aquaculture using simple, low-cost bottom-cage techniques, and can be used to assist the shellfish industry in the Marine Spatial Planning decision-making process, still in progress in this coastal area. However, the complexity of the administrative processes necessary to obtain an offshore license is perceived as a stronger barrier by farmers owning small companies than site selection, technical feasibility, and required investments, and will be crucial to address in order to realistically proceed to offshore cultivation. The process demonstrated here, and the results are relevant to other coastal and offshore locations throughout the world and can be adapted for other species

Hot Carrier Solar Cell: From Simulation to Devices

International audienceSingle junction III-V heterostructures based devices could overtake the Shockley-Queisser limit if thermalisation of photogenerated carriers can be strongly limited as in the hot carrier solar cell concept. Previous modelling and experiments have shown the interest of Multiple Quantum Wells heterostructures in the antimonide system and the importance of very thin structures. In this paper we report new data on the thermalisation rates in antimonide and phosphide heterostructures measured at ambient temperature. For the first time electrical control of hot carrier population is performed on hot carrier heterostructures device

Sentinel-2 remote sensing of Zostera noltei-dominated intertidal seagrass meadows

Accurate habitat mapping methods are urgently required for the monitoring, conservation, and management of blue carbon ecosystems and their associated services. This study focuses on exposed intertidal seagrass meadows, which play a major role in the functioning of nearshore ecosystems. Using Sentinel-2 (S2) data, we demonstrate that satellite remote sensing can be used to map seagrass percent cover (SPC) and leaf biomass (SB), and to characterize its seasonal dynamics. In situ radiometric and biological data were acquired from three intertidal meadows of Zostera noltei along the European Atlantic coast in the summers of 2018 and 2019. This information allowed algorithms to estimate SPC and SB from a vegetation index to be developed and assessed. Importantly, a single SPC algorithm could consistently be used to study Z. noltei-dominated meadows at several sites along the European Atlantic coast. To analyze the seagrass seasonal cycle and to select images corresponding to its maximal development, a two-year S2 dataset was acquired for a French study site in Bourgneuf Bay. The po-tential of S2 to characterize the Z. noltei seasonal cycle was demonstrated for exposed intertidal meadows. The SPC map that best represented seagrass growth annual maximum was validated using in situ measurements, resulting in a root mean square difference of 14%. The SPC and SB maps displayed a patchy distribution, influenced by emersion time, mudflat topology, and seagrass growth pattern. The ability of S2 to measure the surface area of different classes of seagrass cover was investigated, and surface metrics based on seagrass areas with SPC >= 50% and SPC >= 80% were computed to estimate the interannual variation in the areal extent of the meadow. Due to the high spatial resolution (pixel size of 10 m), frequent revisit time (<= 5 days), and long-term objective of the S2 mission, S2-derived seagrass time-series are expected to contribute to current coastal ecosystem management, such as the European Water Framework Directive, but to also guide future adaptation plans to face global change in coastal areas. Finally, recommendations for future intertidal seagrass studies are proposed

Особенности процесса распылительной сушки высоковлажной биомассы Spirulina platensis

Проведен комплекс исследований по распылительному обезвоживанию биомассы Spirulina platensis, включающий исследование кинетических особенностей обезвоживания и теплотехнологических параметров распылительного способа сушки. Получены опытные партии порошков, проведен анализ дисперсионных и структурно-механических характеристик полученных порошков, показано, что процесс обезвоживания осуществляется при достаточно “мягких” термических условиях.Проведено комплекс досліджень розпилювального зневоднення біомаси Spirulina platensis, стосовно кінетичних особливостей сушіння та теплотехнологічних параметрів розпилювального способу сушки. Отримано дослідні партії порошків, проведено аналіз дисперсних та структурно-механічних характеристик отриманих порошків, виявлено, що процес зневоднення здійснюється при достатньо “м’яких” термічних умовах.A complex investigation of the spray drying of Spirulina platensis biomass have been carried out, which included studying of the kinetic properties of the dehydration process as well as the heat exchanging technological parametrs of spray drying technique. By using a pilot dryer, development types of the dry powdered product have been obtained. A analysis of the dispersion and mechanical characteristics of the powdered product being obtained has been performed. It has been shown that the drying processes has to be carried out at fairly soft dehydration regimes