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

Solving One Dimensional Scalar Conservation Laws by Particle Management

We present a meshfree numerical solver for scalar conservation laws in one space dimension. Points representing the solution are moved according to their characteristic velocities. Particle interaction is resolved by purely local particle management. Since no global remeshing is required, shocks stay sharp and propagate at the correct speed, while rarefaction waves are created where appropriate. The method is TVD, entropy decreasing, exactly conservative, and has no numerical dissipation. Difficulties involving transonic points do not occur, however inflection points of the flux function pose a slight challenge, which can be overcome by a special treatment. Away from shocks the method is second order accurate, while shocks are resolved with first order accuracy. A postprocessing step can recover the second order accuracy. The method is compared to CLAWPACK in test cases and is found to yield an increase in accuracy for comparable resolutions.Comment: 15 pages, 6 figures. Submitted to proceedings of the Fourth International Workshop Meshfree Methods for Partial Differential Equation

Progress in smooth particle hydrodynamics

Smooth Particle Hydrodynamics (SPH) is a meshless, Lagrangian numerical method for hydrodynamics calculations where calculational elements are fuzzy particles which move according to the hydrodynamic equations of motion. Each particle carries local values of density, temperature, pressure and other hydrodynamic parameters. A major advantage of SPH is that it is meshless, thus large deformation calculations can be easily done with no connectivity complications. Interface positions are known and there are no problems with advecting quantities through a mesh that typical Eulerian codes have. These underlying SPH features make fracture physics easy and natural and in fact, much of the applications work revolves around simulating fracture. Debris particles from impacts can be easily transported across large voids with SPH. While SPH has considerable promise, there are some problems inherent in the technique that have so far limited its usefulness. The most serious problem is the well known instability in tension leading to particle clumping and numerical fracture. Another problem is that the SPH interpolation is only correct when particles are uniformly spaced a half particle apart leading to incorrect strain rates, accelerations and other quantities for general particle distributions. SPH calculations are also sensitive to particle locations. The standard artificial viscosity treatment in SPH leads to spurious viscosity in shear flows. This paper will demonstrate solutions for these problems that they and others have been developing. The most promising is to replace the SPH interpolant with the moving least squares (MLS) interpolant invented by Lancaster and Salkauskas in 1981. SPH and MLS are closely related with MLS being essentially SPH with corrected particle volumes. When formulated correctly, JLS is conservative, stable in both compression and tension, does not have the SPH boundary problems and is not sensitive to particle placement. The other approach to solving SPH problems, pioneered by Randles and Libersky, is to use a different SPH equation and to renormalize the kernel gradient sums. Finally the authors present results using the SPH statistical fracture model (SPHSFM). It has been applied to a series of ball on plate impacts performed by Grady and Kipp. A description of the model and comparison with the experiments will be given

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

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

NK Cells Are Not Required for Spontaneous Autoimmune Diabetes in NOD Mice

NK cells have been shown to either promote or protect from autoimmune diseases. Several studies have examined the role of receptors preferentially expressed by NK cells in the spontaneous disease of NOD mice or the direct role of NK cells in acute induced disease models of diabetes. Yet, the role of NK cells in spontaneous diabetes has not been directly addressed. Here, we used the NOD.NK1.1 congenic mouse model to examine the role of NK cells in spontaneous diabetes. Significant numbers of NK cells were only seen in the pancreas of mice with disease. Pancreatic NK cells displayed an activated surface phenotype and proliferated more than NK cells from other tissues in the diseased mice. Nonetheless, depletion of NK cells had no effect on dendritic cell maturation or T cell proliferation. In spontaneous disease, the deletion of NK cells had no significant impact on disease onset. NK cells were also not required to promote disease induced by adoptively transferred pathogenic CD4+ T cells. Thus, NK cells are not required for spontaneous autoimmune diabetes in NOD mice