Mechanical and Structural Characterization of Semicrystalline Polyethylene under Tensile Deformation by Molecular Dynamics Simulations

We have studied tensile deformations of semicrystalline polyethylene (PE) with molecular dynamics simulations at two different strain rates and temperatures. Compared to earlier studies, the modeled systems were approximately 5 times larger, which allowed significantly larger strains up to about 120% to be examined. Two different modes of structural transformation of semicrystalline PE were observed at the higher temperature of 350 K, depending on the strain rate. At the faster strain rate of 5 × 10⁷ s⁻¹, cavitation in the noncrystalline region dominated, with little change in the crystalline region, resulting in monotonically declining stress with increasing strain after the yield point. However, in a small number of cases, significant deviations from the average stress–strain profile were observed that correlated with topological constraints, such as bridges and bridging entanglements connecting crystalline regions separated by the noncrystalline region, and destabilization of the crystalline region. At the slower strain rate of 5 × 10⁶ s⁻¹, we observed repeated melting/recrystallization events and significant oscillations in stress associated with variations of density in crystalline and noncrystalline regions and the displacement of polymer chains from crystalline to noncrystalline regions. When averaged over an ensemble of starting configurations for semicrystalline PE, the oscillations were found to be less coherent from microstate to microstate and offset one another. The postyield stress became notably smoother and began to resemble the plastic flow observed macroscopically, followed by stress hardening at the later stage of deformation. At the lower temperature of 250 K, cavity formation was the only mechanism observed, for both strain rates. The interplay between the thermodynamic stability of the crystalline region and the topological constraints imposed by bridges and entanglements in the noncrystalline region is crucial to understanding structural transformations of semicrystalline PE during tensile deformations.U.S. Army Research Laborator

The Chemical Compositions of Very Metal-Poor Stars HD 122563 and HD 140283; A View From the Infrared

From high resolution (R = 45,000), high signal-to-noise (S/N > 400) spectra gathered with the Immersion Grating Infrared Spectrograph (IGRINS) in the H and K photometric bands, we have derived elemental abundances of two bright, well-known metal-poor halo stars: the red giant HD 122563 and the subgiant HD 140283. Since these stars have metallicities approaching [Fe/H] = -3, their absorption features are generally very weak. Neutral-species lines of Mg, Si, S and Ca are detectable, as well as those of the light odd-Z elements Na and Al. The derived IR-based abundances agree with those obtained from optical-wavelength spectra. For Mg and Si the abundances from the infrared transitions are improvements to those derived from shorter wavelength data. Many useful OH and CO lines can be detected in the IGRINS HD 122563 spectrum, from which derived O and C abundances are consistent to those obtained from the traditional [O I] and CH features. IGRINS high resolutions H- and K-band spectroscopy offers promising ways to determine more reliable abundances for additional metal-poor stars whose optical features are either not detectable, or too weak, or are based on lines with analytical difficulties.Comment: Accepted for publication in ApJ (28 pages, 4 tables, 6 figures

Effect of Short Chain Branching on the Interlamellar Structure of Semicrystalline Polyethylene

We use molecular simulations with a united atom force field to examine the effect of short chain branching (SCB) on the noncrystalline, interlamellar structure typical of linear low density polyethylene (LLDPE). The model is predicated on a metastable thermodynamic equilibrium within the interlamellar space of the crystal stack and accounts explicitly for the various chain topologies (loops, tails, and bridges) therein. We examine three branched systems containing methyl, ethyl, and butyl side branches and compare our results to high density polyethylene (HDPE), without branches. We also compare results for two united atom force fields, PYS and TraPPE-UA, within the context of these simulations. In contrast to conventional wisdom, our simulations indicate that the thicknesses of the interfacial regions in systems with SCB are smaller than those observed for a linear polyethylene without branches and that branches are uniformly distributed throughout the interlamellar region. We find a prevalence of gauche states along the backbone due to the presence of branches and an abrupt decrease in the orientational order in the region immediately adjacent to the crystallite

Human DNA ligase III bridges two DNA ends to promote specific intermolecular DNA end joining

Mammalian DNA ligase III (LigIII) functions in both nuclear and mitochondrial DNA metabolism. In the nucleus, LigIII has functional redundancy with DNA ligase I whereas LigIII is the only mitochondrial DNA ligase and is essential for the survival of cells de-pendent upon oxidative respiration. The unique LigIII zinc finger (ZnF) domain is not required for catalytic activity but senses DNA strand breaks and stimulates intermolecular ligation of two DNAs by an unknown mechanism. Consistent with this activity, LigIII acts in an alternative pathway of DNA double strand break repair that buttresses canonical non-homologous end joining (NHEJ) and is manifest in NHEJ-defective cancer cells, but how LigIII acts in joining inter-molecular DNA ends versus nick ligation is unclear. To investigate how LigIII efficiently joins two DNAs, we developed a real-time, fluorescence-based as-say of DNA bridging suitable for high-throughput screening. On a nicked duplex DNA substrate, the results reveal binding competition between the ZnF and the oligonucleotide/oligosaccharide-binding do-main, one of three domains constituting the LigIII cat-alytic core. In contrast, these domains collaborate and are essential for formation of a DNA-bridging in-termediate by adenylated LigIII that positions a pair of blunt-ended duplex DNAs for efficient and specific intermolecular ligation

High-resolution near-IR Spectral mapping with H2_{2} and [Fe II] lines of Multiple Outflows around LkHα\alpha 234

We present a high-resolution, near-IR spectroscopic study of multiple outflows in the LkH$\alpha$ 234 star formation region using the Immersion GRating INfrared Spectrometer (IGRINS). Spectral mapping over the blueshifted emission of HH 167 allowed us to distinguish at least three separate, spatially overlapped, outflows in H${_2}$ and [Fe II] emission. We show that the H${_2}$ emission represents not a single jet, but complex multiple outflows driven by three known embedded sources: MM1, VLA 2, and VLA 3. There is a redshifted H${_2}$ outflow at a low velocity, \VLSR $<$ $+$50 {\kms}, with respect to the systemic velocity of \VLSR $=$ $-$11.5 {\kms}, that coincides with the H${_2}$O masers seen in earlier radio observations two arcseconds southwest of VLA 2. We found that the previously detected [Fe II] jet with $|$\VLSR$|$ $>$ 100 {\kms} driven by VLA 3B is also detected in H${_2}$ emission, and confirm that this jet has a position angle about 240$\degree$. Spectra of the redshifted knots at 14\arcsec$-$65\arcsec northeast of LkH$\alpha$ 234 are presented for the first time. These spectra also provide clues to the existence of multiple outflows. We detected high-velocity (50$-$120 {\kms}) H${_2}$ gas in the multiple outflows around LkH$\alpha$ 234. Since these gases move at speeds well over the dissociation velocity ($>$ 40 {\kms}), the emission must originate from the jet itself rather than H${_2}$ gas in the ambient medium. Also, position-velocity diagrams and excitation diagram indicate that emission from knot C in HH 167 come from two different phenomena, shocks and photodissociation.Comment: 32 pages, 12 figures, 2 tables, Accepted for publication in the Astrophysical Journa

Spatializing and Analyzing Digital Texts: Corpora, GIS, and Places

This paper argues for Geographical Text Analysis (GTA), a new approach based on combining techniques from corpus linguistics and Geographical Information Systems (GIS). First these allow a text to be converted into a GIS. Corpus linguistics allows place-names to be extracted from texts. These place-names can then be matched to a gazetteer to provide grid references which subsequently allow the place-names to be converted into a GIS layer. Once this has been done, GTA also allows the text to summarize and analyze the geographies within the texts. These approaches can be applied to very large bodies of text, potentially millions or billions of words. We argue that this approach does not replace close reading which is more commonly used in the study of texts. Instead it allows very large volumes of text to be summarized and the close reader’s attention to be drawn to the parts of the text that are most relevant to their interest in particular places or the themes associated with these places. The implications of this approach in relation to deep mapping and literary studies are discussed

Existence of maximal hypersurfaces in some spherically symmetric spacetimes

We prove that the maximal development of any spherically symmetric spacetime with collisionless matter (obeying the Vlasov equation) or a massless scalar field (obeying the massless wave equation) and possessing a constant mean curvature $S^1 \times S^2$ Cauchy surface also contains a maximal Cauchy surface. Combining this with previous results establishes that the spacetime can be foliated by constant mean curvature Cauchy surfaces with the mean curvature taking on all real values, thereby showing that these spacetimes satisfy the closed-universe recollapse conjecture. A key element of the proof, of interest in itself, is a bound for the volume of any Cauchy surface $\Sigma$ in any spacetime satisfying the timelike convergence condition in terms of the volume and mean curvature of a fixed Cauchy surface $\Sigma_0$ and the maximal distance between $\Sigma$ and $\Sigma_0$. In particular, this shows that any globally hyperbolic spacetime having a finite lifetime and obeying the timelike-convergence condition cannot attain an arbitrarily large spatial volume.Comment: 8 pages, REVTeX 3.

Grouping practices in the primary school: what influences change?

During the 1990s, there was considerable emphasis on promoting particular kinds of pupil grouping as a means of raising educational standards. This survey of 2000 primary schools explored the extent to which schools had changed their grouping practices in responses to this, the nature of the changes made and the reasons for those changes. Forty eight percent of responding schools reported that they had made no change. Twenty two percent reported changes because of the literacy hour, 2% because of the numeracy hour, 7% because of a combination of these and 21% for other reasons. Important influences on decisions about the types of grouping adopted were related to pupil learning and differentiation, teaching, the implementation of the national literacy strategy, practical issues and school self-evaluation