3,365 research outputs found

    Warming Up Density Functional Theory

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    Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give insight into an enormous diversity of scientific problems, ranging from battery development to solar cell efficiency and far beyond. The success of this field has been driven by usefully accurate approximations based on known exact conditions and careful testing and validation. In the last decade, applications of DFT in a new area, warm dense matter, have exploded. DFT is revolutionizing simulations of warm dense matter including applications in controlled fusion, planetary interiors, and other areas of high energy density physics. Over the past decade or so, molecular dynamics calculations driven by modern density functional theory have played a crucial role in bringing chemical realism to these applications, often (but not always) with excellent agreement with experiment. This chapter summarizes recent work from our group on density functional theory at non-zero temperatures, which we call thermal DFT. We explain the relevance of this work in the context of warm dense matter, and the importance of quantum chemistry to this regime. We illustrate many basic concepts on a simple model system, the asymmetric Hubbard dimer

    Probing the interiors of the ice giants: Shock compression of water to 700 GPa and 3.8 g/ccm

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    Recently there has been tremendous increase in the number of identified extra-solar planetary systems. Our understanding of their formation is tied to exoplanet internal structure models, which rely upon equations of state of light elements and compounds like water. Here we present shock compression data for water with unprecedented accuracy that shows water equations of state commonly used in planetary modeling significantly overestimate the compressibility at conditions relevant to planetary interiors. Furthermore, we show its behavior at these conditions, including reflectivity and isentropic response, is well described by a recent first-principles based equation of state. These findings advocate this water model be used as the standard for modeling Neptune, Uranus, and "hot Neptune" exoplanets, and should improve our understanding of these types of planets.Comment: Accepted to Phys. Rev. Lett.; supplementary material attached including 2 figures and 2 tables; to view attachments, please download and extract the gzipped tar source file listed under "Other formats

    Parity Nonconservation in Neutron Resonances in 232Th,

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    Parity nonconservation (PNC) was measured for 24 p-wave resonances from 8 to 300 eV in 232Th by measuring the helicity dependence of the total neutron cross section for epithermal neutrons with an improved experimental system. Ten resonances show statistically significant parity violation. For these ten resonances the analyzing powers are all positive, thus confirming the previously observed sign correlation. The data are fit to the sum of two terms, a constant asymmetry and a fluctuating asymmetry. With this ansatz the root-mean-square PNC matrix element M=1.12 meV, which corresponds to a weak spreading widthΓw=4.7×10-7 eV. For the neighboring nuclide 238U there is no constant offset, suggesting that the sign correlation is specific to 232Th

    Parity Violation in Neutron Resonances in 107,109Ag

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    Parity nonconservation (PNC) was studied in p-wave resonances in Ag by measuring the helicity dependence of the neutron total cross section. Transmission measurements on natural Ag were performed in the energy range 32 to 422 eV with the time-of-flight method at the Manuel Lujan Neutron Scattering Center at Los Alamos National Laboratory. A total of 15 p-wave neutron resonances were studied in 107Ag and ninep-wave resonances in 109Ag. Statistically significant asymmetries were observed for eight resonances in 107Ag and for four resonances in109Ag. An analysis treating the PNC matrix elements as random variables yields a weak spreading width of Γw=(2.67-1.21+2.65)×10-7 eV for107Ag and Γw=(1.30-0.74+2.49)×10-7 eV for 109Ag

    Detection of chromosome aberrations in metaphase and interphase tumor cells by in situ hybridization using chromosome-specific library probes

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    Chromosome aberrations in two glioma cell lines were analyzed using biotinylated DNA library probes that specifically decorate chromosomes 1, 4, 7, 18 and 22 from pter to qter. Numerical changes, deletions and rearrangements of these chromosomes were radily visualized in metaphase spreads, as well as in early prophase and interphase nuclei. Complete chromosomes, deleted chromosomes and segments of translocated chromosomes were rapidly delineated in very complex karyotypes. Simultaneous hybridizations with additional subregional probes were used to further define aberrant chromosomes. Digital image analysis was used to quantitate the total complement of specific chromosomal DNAs in individual metaphase and interphase cells of each cell line. In spite of the fact that both glioma lines have been passaged in vitro for many years, an under-representation of chromosome 22 and an over-representation of chromosome 7 (specifically 7p) were observed. These observations agree with previous studies on gliomas. In addition, sequences of chromosome 4 were also found to be under-represented, especially in TC 593. These analyses indicate the power of these methods for pinpointing chromosome segments that are altered in specific types of tumors

    A review of tennis racket performance parameters

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    The application of advanced engineering to tennis racket design has influenced the nature of the sport. As a result, the International Tennis Federation has established rules to limit performance, with the aim of protecting the nature of the game. This paper illustrates how changes to the racket affect the player-racket system. The review integrates engineering and biomechanical issues related to tennis racket performance, covering the biomechanical characteristics of tennis strokes, tennis racket performance, the effect of racket parameters on ball rebound and biomechanical interactions. Racket properties influence the rebound of the ball. Ball rebound speed increases with frame stiffness and as string tension decreases. Reducing inter-string contacting forces increases rebound topspin. Historical trends and predictive modelling indicate swingweights of around 0.030–0.035 kg/m2 are best for high ball speed and accuracy. To fully understand the effect of their design changes, engineers should use impact conditions in their experiments, or models, which reflect those of actual tennis strokes. Sports engineers, therefore, benefit from working closely with biomechanists to ensure realistic impact conditions

    Differential cross sections for pion charge exchange on the proton at 27.5 MeV

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    We have measured pion single charge exchange differential cross sections on the proton at 27.5 MeV incident π\pi^- kinetic energy in the center of momentum angular range between 00^\circ and 5555^\circ. The extracted cross sections are compared with predictions of the standard pion-nucleon partial wave analysis and found to be in excellent agreement.Comment: ReVTeX v3.0 with aps.sty, 23 pages in e-print format, 7 PostScript Figures and 4 Tables, also available via anonymous ftp at ftp://helena.phys.virginia.edu/pub/preprints/scx.p

    California State Disability Insurance: Privatization Is the Answer to Employee Woes

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    Trim17, novel E3 ubiquitin-ligase, initiates neuronal apoptosis

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    Accumulating data indicate that the ubiquitin-proteasome system controls apoptosis by regulating the level and the function of key regulatory proteins. In this study, we identified Trim17, a member of the TRIM/RBCC protein family, as one of the critical E3 ubiquitin ligases involved in the control of neuronal apoptosis upstream of mitochondria. We show that expression of Trim17 is increased both at the mRNA and protein level in several in vitro models of transcription-dependent neuronal apoptosis. Expression of Trim17 is controlled by the PI3K/Akt/GSK3 pathway in cerebellar granule neurons (CGN). Moreover, the Trim17 protein is expressed in vivo, in apoptotic neurons that naturally die during post-natal cerebellar development. Overexpression of active Trim17 in primary CGN was sufficient to induce the intrinsic pathway of apoptosis in survival conditions. This pro-apoptotic effect was abolished in Bax(-/-) neurons and depended on the E3 activity of Trim17 conferred by its RING domain. Furthermore, knock-down of endogenous Trim17 and overexpression of dominant-negative mutants of Trim17 blocked trophic factor withdrawal-induced apoptosis both in CGN and in sympathetic neurons. Collectively, our data are the first to assign a cellular function to Trim17 by showing that its E3 activity is both necessary and sufficient for the initiation of neuronal apoptosis. Cell Death and Differentiation (2010) 17, 1928-1941; doi: 10.1038/cdd.2010.73; published online 18 June 201
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