Consistent thermodynamic derivative estimates for tabular equations of state

Numerical simulations of compressible fluid flows require an equation of state (EOS) to relate the thermodynamic variables of density, internal energy, temperature, and pressure. A valid EOS must satisfy the thermodynamic conditions of consistency (derivation from a free energy) and stability (positive sound speed squared). When phase transitions are significant, the EOS is complicated and can only be specified in a table. For tabular EOS's such as SESAME from Los Alamos National Laboratory, the consistency and stability conditions take the form of a differential equation relating the derivatives of pressure and energy as functions of temperature and density, along with positivity constraints. Typical software interfaces to such tables based on polynomial or rational interpolants compute derivatives of pressure and energy and may enforce the stability conditions, but do not enforce the consistency condition and its derivatives. We describe a new type of table interface based on a constrained local least squares regression technique. It is applied to several SESAME EOS's showing how the consistency condition can be satisfied to round-off while computing first and second derivatives with demonstrated second-order convergence. An improvement of 14 orders of magnitude over conventional derivatives is demonstrated, although the new method is apparently two orders of magnitude slower, due to the fact that every evaluation requires solving an 11-dimensional nonlinear system.Comment: 29 pages, 9 figures, 16 references, submitted to Phys Rev

Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Comparison

Knowledge of the relative stabilities of alane (AlH3) complexes with electron donors is essential for identifying hydrogen storage materials for vehicular applications that can be regenerated by off-board methods; however, almost no thermodynamic data are available to make this assessment. To fill this gap, we employed the G4(MP2) method to determine heats of formation, entropies, and Gibbs free energies of formation for thirty-eight alane complexes with NH3-nRn (R = Me, Et; n = 0-3), pyridine, pyrazine, triethylenediamine (TEDA), quinuclidine, OH2-nRn (R = Me, Et; n = 0-2), dioxane, and tetrahydrofuran (THF). Monomer, bis, and selected dimer complex geometries were considered. Using these data, we computed the thermodynamics of the key formation and dehydrogenation reactions that would occur during hydrogen delivery and alane regeneration, from which trends in complex stability were identified. These predictions were tested by synthesizing six amine-alane complexes involving trimethylamine, triethylamine, dimethylethylamine, TEDA, quinuclidine, and hexamine, and obtaining upper limits of delta G for their formation from metallic aluminum. Combining these computational and experimental results, we establish a criterion for complex stability relevant to hydrogen storage that can be used to assess potential ligands prior to attempting synthesis of the alane complex. Based on this, we conclude that only a subset of the tertiary amine complexes considered and none of the ether complexes can be successfully formed by direct reaction with aluminum and regenerated in an alane-based hydrogen storage system.Comment: Accepted by the Journal of Physical Chemistry

Comparison of bird community indices for riparian restoration planning and monitoring

The use of a bird community index that characterizes ecosystem integrity is very attractive to conservation planners and habitat managers, particularly in the absence of any single focal species. In riparian areas of the western USA, several attempts at arriving at a community index signifying a functioning riparian bird community have been made previously, mostly resorting to expert opinions or national conservation rankings for species weights. Because extensive local and regional bird monitoring data were available for Nevada, we were able to develop three different indices that were derived empirically, rather than from expert opinion. We formally examined the use of three species weighting schemes in comparison with simple species richness, using different definitions of riparian species assemblage size, for the purpose of predicting community response to changes in vegetation structure from riparian restoration. For the three indices, species were weighted according to the following criteria: (1) the degree of riparian habitat specialization based on regional data, (2) the relative conservation ranking of landbird species, and (3) the degree to which a species is under-represented compared to the regional species pool for riparian areas. To evaluate the usefulness of these indices for habitat restoration planning and monitoring, we modeled them using habitat variables that are expected to respond to riparian restoration efforts, using data from 64 sampling sites in the Walker River Basin in Nevada and California. We found that none of the species-weighting schemes performed any better as an index for evaluating overall habitat condition than using species richness alone as a community index. Based on our findings, the use of a fairly complete list of 30–35 riparian specialists appears to be the best indicator group for predicting the response of bird communities to the restoration of riparian vegetation

Comparison of bird community indices for riparian restoration planning and monitoring

The use of a bird community index that characterizes ecosystem integrity is very attractive to conservation planners and habitat managers, particularly in the absence of any single focal species. In riparian areas of the western USA, several attempts at arriving at a community index signifying a functioning riparian bird community have been made previously, mostly resorting to expert opinions or national conservation rankings for species weights. Because extensive local and regional bird monitoring data were available for Nevada, we were able to develop three different indices that were derived empirically, rather than from expert opinion. We formally examined the use of three species weighting schemes in comparison with simple species richness, using different definitions of riparian species assemblage size, for the purpose of predicting community response to changes in vegetation structure from riparian restoration. For the three indices, species were weighted according to the following criteria: (1) the degree of riparian habitat specialization based on regional data, (2) the relative conservation ranking of landbird species, and (3) the degree to which a species is under-represented compared to the regional species pool for riparian areas. To evaluate the usefulness of these indices for habitat restoration planning and monitoring, we modeled them using habitat variables that are expected to respond to riparian restoration efforts, using data from 64 sampling sites in the Walker River Basin in Nevada and California. We found that none of the species-weighting schemes performed any better as an index for evaluating overall habitat condition than using species richness alone as a community index. Based on our findings, the use of a fairly complete list of 30–35 riparian specialists appears to be the best indicator group for predicting the response of bird communities to the restoration of riparian vegetation

CoSyR: a novel beam dynamics code for the modeling of synchrotron radiation effects

The self-consistent nonlinear dynamics of a relativistic charged particle beam interacting with its complete self-fields is a fundamental problem underpinning many of the accelerator design issues in high brightness beam applications, as well as the development of advanced accelerators. Particularly, synchrotron radiation induced effects in a magnetic dispersive beamline element can lead to collective beam instabilities and emittance growth. A novel beam dynamic code is developed based on a Lagrangian method for the calculation of the particles' radiation near-fields using wavefront/wavelet meshes via the Green's function of the Maxwell equations. These fields are then interpolated onto a moving mesh for dynamic update of the beam. This method allows radiation co-propagation and self-consistent interaction with the beam in the simulation at greatly reduced numerical errors. Multiple levels of parallelisms are inherent in this method and implemented in our code CoSyR to enable at-scale simulations of nonlinear beam dynamics on modern computing platforms using MPI, multi-threading, and GPUs. CoSyR has been used to evaluate the transverse and longitudinal coherent radiation effects on the beam and to investigate beam optics designs proposed for mitigation of beam brightness degradation in a magnetic bunch compressor. In this paper, the design of CoSyR, as well as the benchmark with other coherent synchrotron radiation models, are described and discussed.Comment: 17 pages, 14 figure

Visuo-spatial cognition in Williams syndrome: Reviewing and accounting for the strengths and weaknesses in performance

Individuals with Williams syndrome typically show relatively poor visuo-spatial abilities in comparison to stronger verbal skills. However, individuals' level of performance is not consistent across all visuo-spatial tasks. The studies assessing visuo-spatial functioning in Williams syndrome are critically reviewed, in order to provide a clear pattern of the relative difficulty of these tasks. This prompts a possible explanation of the variability in performance seen which focuses on the processing demands of some of these tasks. Individuals with Williams syndrome show an atypical processing style on tests of construction, which does not affect tests of perception

Integrating cancer survivors' experiences into UK cancer registries: design and development of the ePOCS system (electronic Patient-reported Outcomes from Cancer Survivors)

BACKGROUND: Understanding the psychosocial challenges of cancer survivorship, and identifying which patients experience ongoing difficulties, is a key priority. The ePOCS (electronic patient-reported outcomes from cancer survivors) project aims to develop and evaluate a cost-efficient, UK-scalable electronic system for collecting patient-reported outcome measures (PROMs), at regular post-diagnostic timepoints, and linking these with clinical data in cancer registries. METHODS: A multidisciplinary team developed the system using agile methods. Design entailed process mapping the system's constituent parts, data flows and involved human activities, and undertaking usability testing. Informatics specialists built new technical components, including a web-based questionnaire tool and tracking database, and established component-connecting data flows. Development challenges were overcome, including patient usability and data linkage and security. RESULTS: We have developed a system in which PROMs are completed online, using a secure questionnaire administration tool, accessed via a public-facing website, and the responses are linked and stored with clinical registry data. Patient monitoring and communications are semiautomated via a tracker database, and patient correspondence is primarily Email-based. The system is currently honed for clinician-led hospital-based patient recruitment. CONCLUSIONS: A feasibility test study is underway. Although there are possible challenges to sustaining and scaling up ePOCS, the system has potential to support UK epidemiological PROMs collection and clinical data linkage