SHAPE Project Ingenieurbüro Tobias Loose: HPCWelding: Parallelized Welding Analysis with LS-DYNA

In this paper the results of the PRACE SHAPE project “HPC Welding” are presented. During this project, a welding structure analysis with the parallel solvers of the LS-DYNA code was performed by Ingenieurbüro Tobias Loose on the Cray XC40 “Hazel Hen” at the High Performance Computing Center (HLRS) in Stuttgart. A variety of test cases relevant for industrial applications have been set up with DynaWeld, a welding and heat treatment pre-processor for LS-DYNA, and run on different numbers of compute cores. The results show that the implicit thermal and mechanical solver scales up to 48 cores depending on the particular test case due to unbalanced workload. The explicit mechanical solver was tested up to 4080 cores with significant scaling. As we know, it was the first time that a welding simulation with the LS-DYNA explicit solver was performed on 4080 cores

Instrument Bias Correction With Machine Learning Algorithms: Application to Field-Portable Mass Spectrometry

In situ sensors for environmental chemistry promise more thorough observations, which are necessary for high confidence predictions in earth systems science. However, these can be a challenge to interpret because the sensors are strongly influenced by temperature, humidity, pressure, or other secondary environmental conditions that are not of direct interest. We present a comparison of two statistical learning methods—a generalized additive model and a long short-term memory neural network model for bias correction of in situ sensor data. We discuss their performance and tradeoffs when the two bias correction methods are applied to data from submersible and shipboard mass spectrometers. Both instruments measure the most abundant gases dissolved in water and can be used to reconstruct biochemical metabolisms, including those that regulate atmospheric carbon dioxide. Both models demonstrate a high degree of skill at correcting for instrument bias using correlated environmental measurements; the difference in their respective performance is less than 1% in terms of root mean squared error. Overall, the long short-term memory bias correction produced an error of 5% for O2 and 8.5% for CO2 when compared against independent membrane DO and laser spectrometer instruments. This represents a predictive accuracy of 92–95% for both gases. It is apparent that the most important factor in a skillful bias correction is the measurement of the secondary environmental conditions that are likely to correlate with the instrument bias. These statistical learning methods are extremely flexible and permit the inclusion of nearly an infinite number of correlates in finding the best bias correction solution

Numerical investigation of the Arctic ice–ocean boundary layer and implications for air–sea gas fluxes

© The Author(s), 2017. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Ocean Science 13 (2017): 61-75, doi:10.5194/os-13-61-2017.In ice-covered regions it is challenging to determine constituent budgets – for heat and momentum, but also for biologically and climatically active gases like carbon dioxide and methane. The harsh environment and relative data scarcity make it difficult to characterize even the physical properties of the ocean surface. Here, we sought to evaluate if numerical model output helps us to better estimate the physical forcing that drives the air–sea gas exchange rate (k) in sea ice zones. We used the budget of radioactive 222Rn in the mixed layer to illustrate the effect that sea ice forcing has on gas budgets and air–sea gas exchange. Appropriate constraint of the 222Rn budget requires estimates of sea ice velocity, concentration, mixed-layer depth, and water velocities, as well as their evolution in time and space along the Lagrangian drift track of a mixed-layer water parcel. We used 36, 9 and 2 km horizontal resolution of regional Massachusetts Institute of Technology general circulation model (MITgcm) configuration with fine vertical spacing to evaluate the capability of the model to reproduce these parameters. We then compared the model results to existing field data including satellite, moorings and ice-tethered profilers. We found that mode sea ice coverage agrees with satellite-derived observation 88 to 98 % of the time when averaged over the Beaufort Gyre, and model sea ice speeds have 82 % correlation with observations. The model demonstrated the capacity to capture the broad trends in the mixed layer, although with a significant bias. Model water velocities showed only 29 % correlation with point-wise in situ data. This correlation remained low in all three model resolution simulations and we argued that is largely due to the quality of the input atmospheric forcing. Overall, we found that even the coarse-resolution model can make a modest contribution to gas exchange parameterization, by resolving the time variation of parameters that drive the 222Rn budget, including rate of mixed-layer change and sea ice forcings.Funding for this research was provided by the NSF Arctic Natural Sciences program through Award # 1203558

The seasonal cycle of ocean-atmosphere CO2 Flux in Ryder Bay, West Antarctic Peninsula

Approximately 15 million km2 of the Southern Ocean is seasonally ice covered, yet the processes affecting carbon cycling and gas exchange in this climatically important region remain inadequately understood. Here, 3 years of dissolved inorganic carbon (DIC) measurements and carbon dioxide (CO2) fluxes from Ryder Bay on the west Antarctic Peninsula (WAP) are presented. During spring and summer, primary production in the surface ocean promotes atmospheric CO2 uptake. In winter, higher DIC, caused by net heterotrophy and vertical mixing with Circumpolar Deep Water, results in outgassing of CO2 from the ocean. Ryder Bay is found to be a net sink of atmospheric CO2 of 0.59–0.94 mol C m−2 yr−1 (average of 3 years). Seasonal sea ice cover increases the net annual CO2 uptake, but its effect on gas exchange remains poorly constrained. A reduction in sea ice on the WAP shelf may reduce the strength of the oceanic CO2 sink in this region

Unusual magnetic-field dependence of partially frustrated triangular ordering in manganese tricyanomethanide

Manganese tricyanomethanide, Mn[C(CN)3]2, consists of two interpenetrating three-dimensional rutile-like networks. In each network, the tridentate C(CN)3- anion gives rise to superexchange interactions between the Mn2+ ions (S=5/2) that can be mapped onto the "row model" for partially frustrated triangular magnets. We present heat capacity measurements that reveal a phase transition at T_N = 1.18K, indicative of magnetic ordering. The zero-field magnetically ordered structure was solved from neutron powder diffraction data taken between 0.04 and 1.2 K. It consists of an incommensurate spiral with a temperature independent propagation vector Q=(2Q 0 0)=(+/-0.622 0 0), where different signs relate to the two different networks. This corresponds to (+/-0.311 +/-0.311 0) in a quasi-hexagonal representation. The ordered moment mu=3.3mu_B is about 2/3 of the full Mn2+ moment. From the values of T_N and Q, the exchange parameters J/k = 0.15 K and J'/J = 0.749 are estimated. The magnetic-field dependence of the intensity of the Bragg reflection, measured for external fields H||Q, indicates the presence of three different magnetic phases. We associate them with the incommensurate spiral (H < 13.5 kOe), an intermediate phase (13.5 kOe 16 kOe) proposed for related compounds. For increasing fields, Q continuously approaches the value 1/3, corresponding to the commensurate magnetic structure of the fully frustrated triangular lattice. This value is reached at H_c = 19 kOe. At this point, the field-dependence reverses and Q adopts a value of 0.327 at 26 kOe, the highest field applied in the experiment. Except for H_c, the magnetic ordering is incommensurate in all three magnetic phases of Mn[C(CN)3]2.Comment: accepted for publication in J. Phys.: Condens. Matte

Measurements and analysis of the upper critical field Hc2H_{c2} on an underdoped and overdoped La2−xSrxCuO4La_{2-x}Sr_xCuO_4 compounds

The upper critical field $H_{c2}$ is one of the many non conventional properties of high-$T_c$ cuprates. It is possible that the $H_{c2}(T)$ anomalies are due to the presence of inhomogeneities in the local charge carrier density $\rho$ of the $CuO_2$ planes. In order to study this point, we have prepared good quality samples of polycrystalline $La_{2-x}Sr_xCuO_{4}$ using the wet-chemical method, which has demonstrated to produce samples with a better cation distribution. In particular, we have studied the temperature dependence of the second critical field, $H_{c2}(T)$, through the magnetization measurements on two samples with opposite average carrier concentration ($\rho_m=x$) and nearly the same critical temperature, namely $\rho_m = 0.08$ (underdoped) and $\rho_m = 0.25$ (overdoped). The results close to $T_c$ do not follow the usual Ginzburg-Landau theory and are interpreted by a theory which takes into account the influence of the inhomogeneities.Comment: Published versio

Weak ferromagnetism with very large canting in a chiral lattice: (pyrimidine)2FeCl2

The transition metal coordination compound (pyrimidine)2FeCl2 crystallizes in a chiral lattice, space group I 4_1 2 2 (or I4_3 2 2). Combined magnetization, Mossbauer spectroscopy and powder neutron diffraction studies reveal that it is a canted antiferromagnet below T_N = 6.4 K with an unusually large canting of the magnetic moments of 14 deg. from their general antiferromagnetic alignment, one of the largest reported to date. This results in weak ferromagnetism with a ferromagnetic component of 1 mu_B. The large canting is due to the interplay between the antiferromagnetic exchange interaction and the local single-ion anisotropy in the chiral lattice. The magnetically ordered structure of (pyrimidine)2FeCl2, however, is not chiral. The implications of these findings for the search of molecule based materials exhibiting chiral magnetic ordering is discussed.Comment: 6 pages, 5 figure

The Gas Transfer through Polar Sea Ice Experiment: Insights into the Rates and Pathways that Determine Geochemical Fluxes

Sea ice is a defining feature of the polar marine environment. It is a critical domain for marine biota and it regulates ocean-atmosphere exchange, including the exchange of greenhouse gases such as CO2 and CH4. In this study, we determined the rates and pathways that govern gas transport through a mixed sea ice cover. N2O, SF6, 3He, 4He, and Ne were used as gas tracers of the exchange processes that take place at the ice-water and air-water interfaces in a laboratory sea ice experiment. Observation of the changes in gas concentrations during freezing revealed that He is indeed more soluble in ice than in water; Ne is less soluble in ice, and the larger gases (N2O and SF6) are mostly excluded during the freezing process. Model estimates of gas diffusion through ice were calibrated using measurements of bulk gas content in ice cores, yielding gas transfer velocity through ice (kice) of ∼5 × 10−4 m d−1. In comparison, the effective air-sea gas transfer velocities (keff) ranged up to 0.33 m d−1 providing further evidence that very little mixed-layer ventilation takes place via gas diffusion through columnar sea ice. However, this ventilation is distinct from air-ice gas fluxes driven by sea ice biogeochemistry. The magnitude of keff showed a clear increasing trend with wind speed and current velocity beneath the ice, as well as the combination of the two. This result indicates that gas transfer cannot be uniquely predicted by wind speed alone in the presence of sea ice

Gas diffusion through columnar laboratory sea ice: implications for mixed-layer ventilation of CO₂ in the seasonal ice zone

Gas diffusion through the porous microstructure of sea ice represents a pathway for ocean–atmosphere exchange and for transport of biogenic gases produced within sea ice. We report on the experimental determination of the bulk gas diffusion coefficients, D, for oxygen (O2) and sulphur hexafluoride (SF6) through columnar sea ice under constant ice thickness conditions for ice surface temperatures between -4 and -12 °C. Profiles of SF6 through the ice indicate decreasing gas concentration from the ice/water interface to the ice/air interface, with evidence for solubility partitioning between gas-filled and liquid-filled pore spaces. On average, DSF6 inline image was 1.3 × 10-4 cm2 s-1 (±40%) and DO2 was 3.9 × 10-5 cm2 s-1 (±41%). The preferential partitioning of SF6 to the gas phase, which is the dominant diffusion pathway produced the greater rate of SF6 diffusion. Comparing these estimates of D with an existing estimate of the air–sea gas transfer through leads indicates that ventilation of the mixed layer by diffusion through sea ice may be negligible, compared to air–sea gas exchange through fractures in the ice pack, even when the fraction of open water is less than 1%