Al/Cl2 molten salt battery

Molten salt battery has been developed with theoretical energy density of 5.2 j/kg (650 W-h/lb). Battery, which operates at 150 C, can be used in primary mode or as rechargeable battery. Battery has aluminum anode and chlorine cathode. Electrolyte is mixture of AlCl3, NaCl, and some alkali metal halide such as KCl

Mechanism of operation of the TFE-bonded gas-diffusion electrode

Mathematical analytical model predicts the performance of an electrode as a function of certain measurable physical characteristics. Concept assumes the catalyst particles form porous electrically conductive agglomerates which are completely flooded with electrolyte

An efficient implementation of Slater-Condon rules

Slater-Condon rules are at the heart of any quantum chemistry method as they allow to simplify $3N$-dimensional integrals as sums of 3- or 6-dimensional integrals. In this paper, we propose an efficient implementation of those rules in order to identify very rapidly which integrals are involved in a matrix element expressed in the determinant basis set. This implementation takes advantage of the bit manipulation instructions on x86 architectures that were introduced in 2008 with the SSE4.2 instruction set. Finding which spin-orbitals are involved in the calculation of a matrix element doesn't depend on the number of electrons of the system.Comment: 8 pages, 5 figure

Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions

The potential energy curve of the F$_2$ molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable (the first and second derivatives of the trial wavefunction need to be calculated at each step of FN-DMC), the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the so-called CIPSI approach (Configuration Interaction using a Perturbative Selection made Iteratively). Quite remarkably, the nodes of CIPSI wavefunctions are found to be systematically improved when increasing the number of selected determinants. To reduce the non-parallelism error of the potential energy curve a scheme based on the use of a $R$-dependent number of determinants is introduced. Numerical results show that improved FN-DMC energy curves for the F$_2$ molecule are obtained when employing CIPSI trial wavefunctions. Using the Dunning's cc-pVDZ basis set the FN-DMC energy curve is of a quality similar to that obtained with FCI/cc-pVQZ. A key advantage of using selected CI in FN-DMC is the possibility of improving nodes in a systematic and automatic way without resorting to a preliminary multi-parameter stochastic optimization of the trial wavefunction performed at the Variational Monte Carlo level as usually done in FN-DMC.Comment: 16 pages, 15 figure

Aluminum chlorine battery Quarterly report

High energy density battery based on aluminum and chlorine carbon electrode

Improving the Quality of the Input in the Term Structure Consistent Models

In finance, getting an accurate estimation of the term structure of interest rates is essential because this information is often used as input by other pricing financial models. In this paper, we point out the importance of selecting a suitable estimation of the term structure of interest rates. To show this fact, we use the Spanish Bond Market to estimate the initial interest rate and forward curves for one day, by using both McCulloch (1975) cubic polynomial splines, and Legendre's polynomials (Morini, 1998). We use these curves as input for pricing pure discount bonds with the Ho and Lee (1986) and Hull and White (1990) models. Then, we find the important result that using an inadequate interest rate curve affects dramatically the behaviour of the dynamic term structure models and, consequently, the estimation of the asset pricing modelsTerm structure of interest rates, dynamic consistent models

Moral anger, but not moral disgust, responds to intentionality

We propose that, when people judge moral situations, anger responds to the contextual cues of harm and intentionality. On the other hand, disgust responds uniquely to whether or not a bodily norm violation has occurred; its apparent response to harm and intent is entirely explained by the co-activation of anger. We manipulated intent, harm, and bodily norm violation (eating human flesh) within a vignette describing a scientific experiment. Participants then rated their anger, disgust, and moral judgment, as well as various appraisals. Anger responded independently of disgust to harm and intentionality, while disgust responded independently of anger only to whether or not the act violated the bodily norm of cannibalism. Theoretically relevant appraisals accounted for the effects of harm and intent on anger; however, appraisals of abnormality did not fully account for the effects of the manipulations on disgust. Our results show that anger and disgust are separately elicited by different cues in a moral situation