A new open-source PEMFC simulation tool for easy assessment of material parameterizations

After almost three decades of PEM fuel cell modelling, there is a large need for standardization and establishment of a common basis in the development of PEMFC models, not only for numerical simulation purposes, but also to test and validate MEA material parameterizations from experimental measurements. Until recently, there were only two open-source codes capable of simulating the state of the art in PEMFC modeling at the scale of single cells or MEAs: OpenFCST, a rather heavy FEM package consisting of more than 120 000 lines of C++ code (not counting library dependencies), and FAST-FC, a finite volume tool built on top of OpenFOAM, consisting of about 12 000 lines of code (not counting the required OpenFOAM). Albeit highly capable, these tools require significant effort and programming know-how to be set up and modified, and they are not well suited for easy substitution of material parameterizations or extensive parameter studies in sufficiently short computation times. We have recently developed the first open standalone MATLAB implementation of a full-blown, steady-state, non-isothermal, macro-homogeneous two-phase MEA model for low-temperature PEM fuel cells. It implements the most dominant through-plane transport processes in a 5-layer membrane electrode assembly: the transport of charge, energy, gas species and water. With a focus on code simplicity, compactness, portability, transparency, accessibility and free availability, our program is an ideal candidate for the assessment of new material parameterizations that may originate e.g. from experimental data. Thanks to the very short runtime of just a few seconds on an ordinary PC, extensive parameter studies and quick substitution of modeling assumptions or material properties are now possible with our tool without requiring deep programming knowledge or compilation of large software libraries. We demonstrate how the program may be used to quantitatively understand and evaluate PEM fuel cell material properties or measurement data

Trends in Concurrency, Polygyny, and Multiple Sex Partnerships During a Decade of Declining HIV Prevalence in Eastern Zimbabwe.

Background. Observed declines in the prevalence of human immunodeficiency virus (HIV) infection in Zimbabwe have been attributed to population-level reductions in sexual partnership numbers. However, it remains unknown whether certain types of sex partnerships were more important to this decline. Particular debate surrounds the epidemiologic importance of polygyny (the practice of having multiple wives). Methods. We analyze changes in reported multiple partnerships, nonmarital concurrency, and polygyny in eastern Zimbabwe during a period of declining HIV prevalence, from 1998 to 2011. Trends are reported for adult men (age, 17–54 years) and women (age, 15–49 years) from 5 survey rounds of the Manicaland HIV/STD Prevention Project, a general-population open cohort study. Results. At baseline, 34.2% of men reported multiple partnerships, 11.9% reported nonmarital concurrency, and 4.6% reported polygyny. Among women, 4.6% and 1.8% reported multiple partnerships and concurrency, respectively. All 3 partnership indicators declined by similar relative amounts (around 60%–70%) over the period. Polygyny accounted for around 25% of male concurrency. Compared with monogamously married men, polygynous men reported higher levels of subsequent divorce/separation (adjusted relative risk [RR], 2.92; 95% confidence interval [CI], 1.87–4.55) and casual sex partnerships (adjusted RR, 1.63; 95% CI, 1.41–1.88). Conclusions. No indicator clearly dominated declines in partnerships. Polygyny was surprisingly unstable and, in this population, should not be considered a safe form of concurrency

Free open reference implementation of a two-phase PEM fuel cell model

In almost 30 years of PEM fuel cell modeling, countless numerical models have been developed in science and industrial applications, almost none of which have been fully disclosed to the public. There is a large need for standardization and establishing a common ground not only in experimental characterization of fuel cells, but also in the development of simulation codes, to prevent each research group from having to start anew from scratch. Here, we publish the first open standalone implementation of a full-blown, steady-state, non-isothermal two-phase model for low-temperature PEM fuel cells. It is based on macro-homogeneous modeling approaches and implements the most essential through-plane transport processes in a five-layer MEA. The focus is on code simplicity and compactness with only a few hundred lines of clearly readable code, providing a starting point for more complex model development. The model is implemented as a standalone MATLAB function, based on MATLAB's standard boundary value problem solver. The default simulation setup reflects wide-spread commercially available MEA materials. Operating conditions recommended for automotive applications by the European Commission are used to establish new fuel cell simulation base data, making our program a valuable candidate for model comparison, validation and benchmarking.Comment: 13 pages, 7 figures, 7 table

Experimental parameter uncertainty in PEM fuel cell modeling. Part I: Scatter in material parameterization

Ever since modeling has become a mature part of proton exchange membrane fuel cell (PEMFC) research and development, it has been plagued by significant uncertainty lying in the detailed knowledge of material properties required. Experimental data published on several transport coefficients are scattered over orders of magnitude, even for the most extensively studied materials such as Nafion membranes, for instance. For PEMFC performance models to become predictive, high-quality input data is essential. In this bipartite paper series, we determine the most critical transport parameters for which accurate experimental characterization is required in order to enable performance prediction with sufficient confidence from small to large current densities. In the first part, a macro-homogeneous two-phase membrane-electrode assembly model is furnished with a comprehensive set of material parameterizations from the experimental and modeling literature. The computational model is applied to demonstrate the large spread in performance prediction resulting from experimentally measured or validated material parameterizations alone. The result of this is a ranking list of material properties, sorted by induced spread in the fuel cell performance curve. The three most influential parameters in this list stem from membrane properties: The Fickean diffusivity of dissolved water, the protonic conductivity and the electro-osmotic drag coefficient.Comment: 19 pages, 8 figures, 10 table

Experimental parameter uncertainty in PEM fuel cell modeling. Part II: Sensitivity analysis and importance ranking

Numerical modeling of proton exchange membrane fuel cells is at the verge of becoming predictive. A crucial requisite for this, though, is that material properties of the membrane-electrode assembly and their functional dependence on the conditions of operation are known with high precision. In this bipartite paper series we determine the most critical transport parameters for which accurate experimental characterization is required in order to enable the simulation of fuel cell operation with sufficient confidence from small to large current densities. In Part II, we employ the two-phase model developed in Part I to carry out extensive forward uncertainty propagation analyses. These include the study of local parameter sensitivity in the vicinity of a baseline parameter set, and a global sensitivity analysis in which a broad range of operating conditions and material properties is covered. A comprehensive ranking list of model parameters is presented, sorted by impact on predicted fuel cell properties such as the current-voltage characteristics and water balance. The top five in this list are, in this order: The membrane hydration isotherm, the electro-osmotic drag coefficient, the membrane thickness, the water diffusivity in the ionomer and its ionic conductivity.Comment: 9 pages, 5 figures, 4 table

Functionally dissociating ventro-dorsal components within the rostro-caudal hierarchical organization of the human prefrontal cortex

This work was supported by a grant of the BrainLinks-BrainTools Cluster of Excellence funded by the German Research Foundation (DFG, grant number EXC 1086).Peer reviewedPostprin

Taxonomic Novelty and Distinctive Genomic Features of Hot Spring Cyanobacteria

Several cyanobacterial species are dominant primary producers in hot spring microbial mats. To date, hot spring cyanobacterial taxonomy, as well as the evolution of their genomic adaptations to high temperatures, are poorly understood, with genomic information currently available for only a few dominant genera, including Fischerella and Synechococcus. To address this knowledge gap, the present study expands the genomic landscape of hot spring cyanobacteria and traces the phylum-wide genomic consequences of evolution in high temperature environments. From 21 globally distributed hot spring metagenomes, with temperatures between 32 and 75 degrees C, 57 medium- and high-quality cyanobacterial metagenome-assembled genomes were recovered, representing taxonomic novelty for 1 order, 3 families, 15 genera and 36 species. Comparative genomics of 93 hot spring genomes (including the 57 metagenome-assembled genomes) and 66 non-thermal genomes, showed that the former have smaller genomes and a higher GC content, as well as shorter proteins that are more hydrophilic and basic, when compared to the non-thermal genomes. Additionally, the core accessory orthogroups from the hot spring genomes of some genera had a greater abundance of functional categories, such as inorganic ion metabolism, translation and post-translational modifications. Moreover, hot spring genomes showed increased abundances of inorganic ion transport and amino acid metabolism, as well as less replication and transcription functions in the protein coding sequences. Furthermore, they showed a higher dependence on the CRISPR-Cas defense system against exogenous nucleic acids, and a reduction in secondary metabolism biosynthetic gene clusters. This suggests differences in the cyanobacterial response to environment-specific microbial communities. This phylum-wide study provides new insights into cyanobacterial genomic adaptations to a specific niche where they are dominant, which could be essential to trace bacterial evolution pathways in a warmer world, such as the current global warming scenario

Tuning the van der Waals Interaction of Graphene with Molecules via Doping

We use scanning tunneling microscopy to visualize and thermal desorption spectroscopy to quantitatively measure that the binding of naphthalene molecules to graphene (Gr), a case of pure van der Waals (vdW) interaction, strengthens with $n$- and weakens with $p$-doping of Gr. Density functional theory calculations that include the vdW interaction in a seamless, ab initio way accurately reproduce the observed trend in binding energies. Based on a model calculation, we propose that the vdW interaction is modified by changing the spatial extent of Gr's $\pi$ orbitals via doping

Comparisons of atmospheric mass variations derived from ECMWF reanalysis and operational fields, over 2003 to 2011

There are two spurious jumps in the atmospheric part of the Gravity Recovery and Climate Experiment-Atmosphere and Ocean De-aliasing level 1B (GRACE-AOD1B) products, which occurred in January-February of the years 2006 and 2010, as a result of the vertical level and horizontal resolution changes in the ECMWFop (European Centre for Medium-Range Weather Forecasts operational analysis). These jumps cause a systematic error in the estimation of mass changes from GRACE time-variable level 2 products, since GRACE-AOD1B mass variations are removed during the computation of GRACE level 2. In this short note, the potential impact of using an improved set of 6-hourly atmospheric de-aliasing products on the computations of linear trends as well as the amplitude of annual and semi-annual mass changes from GRACE is assessed. These improvements result from 1) employing a modified 3D integration approach (ITG3D), and 2) using long-term consistent atmospheric fields from the ECMWF reanalysis (ERA-Interim). The monthly averages of the new ITG3D-ERA-Interim de-aliasing products are then compared to the atmospheric part of GRACE-AOD1B, covering January 2003 to December 2010. These comparisons include the 33 world largest river basins along with Greenland and Antarctica ice sheets. The results indicate a considerable difference in total atmospheric mass derived from the two products over some of the mentioned regions. We suggest that future GRACE studies consider these through updating uncertainty budgets or by applying corrections to estimated trends and amplitudes/phases