Relationships Between Atomic Diffusion Mechanisms and Ensemble Transport Coefficients in Crystalline Polymorphs

Ionic transport in conventional ionic solids is generally considered to proceed via independent diffusion events or "hops''. This assumption leads to well-known Arrhenius expressions for transport coefficients, and is equivalent to assuming diffusion is a Poisson process. Using molecular dynamics simulations of the low-temperature B1, B3, and B4 AgI polymorphs, we have compared rates of ion-hopping with corresponding Poisson distributions to test the assumption of independent hopping in these common structure-types. In all cases diffusion is a non-Poisson process, and hopping is strongly correlated in time. In B1 the diffusion coefficient can be approximated by an Arrhenius expression, though the physical significance of the parameters differs from that commonly assumed. In low temperature B3 and B4 diffusion is characterised by concerted motion of multiple ions in short closed loops. Diffusion coefficients can not be expressed in a simple Arrhenius form dependent on single-ion free-energies, and intrinsic diffusion must be considered a many-body process

Recursive Program Optimization Through Inductive Synthesis Proof Transformation

The research described in this paper involved developing transformation techniques which increase the efficiency of the noriginal program, the source, by transforming its synthesis proof into one, the target, which yields a computationally more efficient algorithm. We describe a working proof transformation system which, by exploiting the duality between mathematical induction and recursion, employs the novel strategy of optimizing recursive programs by transforming inductive proofs. We compare and contrast this approach with the more traditional approaches to program transformation, and highlight the benefits of proof transformation with regards to search, correctness, automatability and generality

Locality-Adaptive Parallel Hash Joins Using Hardware Transactional Memory

Previous work [1] has claimed that the best performing implementation of in-memory hash joins is based on (radix-)partitioning of the build-side input. Indeed, despite the overhead of partitioning, the benefits from increased cache-locality and synchronization free parallelism in the build-phase outweigh the costs when the input data is randomly ordered. However, many datasets already exhibit significant spatial locality (i.e., non-randomness) due to the way data items enter the database: through periodic ETL or trickle loaded in the form of transactions. In such cases, the first benefit of partitioning — increased locality — is largely irrelevant. In this paper, we demonstrate how hardware transactional memory (HTM) can render the other benefit, freedom from synchronization, irrelevant as well. Specifically, using careful analysis and engineering, we develop an adaptive hash join implementation that outperforms parallel radix-partitioned hash joins as well as sort-merge joins on data with high spatial locality. In addition, we show how, through lightweight (less than 1% overhead) runtime monitoring of the transaction abort rate, our implementation can detect inputs with low spatial locality and dynamically fall back to radix-partitioning of the build-side input. The result is a hash join implementation that is more than 3 times faster than the state-of-the-art on high-locality data and never more than 1% slower

Molecular Dynamics Simulation of Coherent Interfaces in Fluorite Heterostructures

The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport and defect distributions while explicitly accounting for ion-ion correlations and lattice effects, we have performed molecular dynamics simulations of a model coherent fluorite heterostructure without any extrinsic defects, with a difference in standard chemical potentials of mobile fluoride ions between phases induced by an external potential. Increasing the offset in fluoride ion standard chemical potentials across the internal interfaces decreases the activation energies for ionic conductivity and diffusion and strongly enhances fluoride ion mobilities and defect concentrations near the heterostructure interfaces. Non-charge-neutral "space-charge" regions, however, extend only a few atomic spacings from the interface, suggesting a continuum model may be inappropriate. Defect distributions are qualitatively inconsistent with the predictions of the continuum mean-field model, and indicate strong lattice-mediated defect-defect interactions. We identify an atomic-scale "Frenkel polarisation" mechanism for the interfacial enhancement in ionic mobility, where preferentially oriented associated Frenkel pairs form at the interface and promote local ion mobility via concerted diffusion processes

A 6-D Brane World Model

We consider a 6D space-time which is periodic in one of the extra dimensions and compact in the other. The periodic direction is defined by two 4-brane boundaries. Both static and non-static exact solutions, in which the internal spacetime has constant radius of curvature, are derived. In the case of static solutions, the brane tensions must be tuned as in the 5D Randall-Sundrum model, however, no additional fine-tuning is necessary between the brane tensions and the bulk cosmological constant. By further relaxing the sole fine-tuning of the model, we derive non-static solutions, describing de Sitter or Anti de Sitter 4D spacetimes, that allow for the fixing of the inter-brane distance and the accommodation of pairs of positive-negative and positive-positive tension branes. Finally, we consider the stability of the radion field in these configurations by employing small, time-dependent perturbations around the background solutions. In analogy with results drawn in 5 dimensions, the solutions describing a de Sitter 4D spacetime turn out to be unstable while those describing an Anti de Sitter geometry are shown to be stable.Comment: 22 pages, LaTeX file, no figure

The impact of water on free-falling bodies

Report discussed measures to cushion impact on body falling into water. Heavy loads are generated by impact and by pressures of water cavity collapsing onto the body

Modeling the physical properties in the ISM of the low-metallicity galaxy NGC4214

We present a model for the interstellar medium of NGC4214 with the objective to probe the physical conditions in the two main star-forming regions and their connection with the star formation activity of the galaxy. We used the spectral synthesis code Cloudy to model an HII region and the associated photodissociation region (PDR) to reproduce the emission of mid- and far-infrared fine-structure cooling lines from the Spitzer and Herschel space telescopes for these two regions. Input parameters of the model, such as elemental abundances and star formation history, are guided by earlier studies of the galaxy, and we investigated the effect of the mode in which star formation takes place (bursty or continuous) on the line emission. Furthermore, we tested the effect of adding pressure support with magnetic fields and turbulence on the line predictions. We find that this model can satisfactorily predict (within a factor of ~2) all observed lines that originate from the ionized medium ([SIV] 10.5um, [NeIII] 15.6um, [SIII] 18.7um, [SIII] 33.5um, and [OIII] 88um), with the exception of [NeII] 12.8um and [NII] 122um, which may arise from a lower ionization medium. In the PDR, the [OI] 63um, [OI] 145um, and [CII] 157um lines are matched within a factor of ~5 and work better when weak pressure support is added to the thermal pressure or when the PDR clouds are placed farther away from the HII regions and have covering factors lower than unity. Our models of the HII region agree with different evolutionary stages found in previous studies, with a more evolved, diffuse central region, and a younger, more compact southern region. However, the local PDR conditions are averaged out on the 175 pc scales that we probe and do not reflect differences observed in the star formation properties of the two regions.Comment: accepted for publication in A&

Effect of dispersion interactions on the properties of LiF in condensed phases

Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potential are derived on a purely non empirical, first-principles basis. For the dispersion, three cases are considered: a first one in which the dispersion parameters are set to zero and two others in which they are included, with different parameterizations. Various thermodynamic, structural and dynamic properties are calculated for the solid and liquid phases. The melting temperature is also obtained by direct coexistence simulations of the liquid and solid phases. Dispersion interactions appear to have an important effect on the density of both phases and on the melting point, although the liquid properties are not affected when simulations are performed in the NVT ensemble at the experimental density.Comment: 8 pages, 5 figure

Duramycin-induced calcium release in cancer cells

Introduction: Duramycin through binding with phosphatidylethanolamine (PE) has shown potential to be an effective anti-tumour agent. However its mode of action in relation to tumour cells is not fully understood. Methods: PE expression on the surface of a panel of cancer cell lines was analysed using duramycin and subsequent antibody labelling then analysed by flow cytometry. Cell viability was also assessed via flow cytometry using annexin V and propidium iodide (PI). Calcium ion (Ca²⁺) release by tumour cells in response to duramycin was determined by spectrofluorometry following incubation with Fluo-3, AM. Confocal microscopy was performed on the cancer cell line AsPC-1 to assess real time cell response to duramycin treatment. Results: Duramycin was able to detect cell surface PE expression on all 15 cancer cell lines screened, which was shown to be duramycin concentration dependent. However higher concentrations induced necrotic cell death. Duramycin induced calcium ion (Ca²⁺) release from the cancer cell lines also in a concentration and time dependent manner. Confocal microscopy showed an influx of PI into the cells over time and induced morphological changes. Conclusion: Duramycin induces Ca²⁺ release from cancer cell lines in a time and concentration dependent relationship