Thermodynamically stable lithium silicides and germanides from density-functional theory calculations

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations comprise structural optimisations on crystal structures obtained by swapping atomic species to Li-Si and Li-Ge from the X-Y structures in the International Crystal Structure Database, where X={Li,Na,K,Rb,Cs} and Y={Si,Ge,Sn,Pb}. To complement this at various Li-Si and Li-Ge stoichiometries, ab initio random structure searching (AIRSS) was also performed. Between the ground-state stoichiometries, including the recently found Li$_{17}$Si$_{4}$ phase, the average voltages were calculated, indicating that germanium may be a safer alternative to silicon anodes in LIB, due to its higher lithium insertion voltage. Calculations predict high-density Li$_1$Si$_1$ and Li$_1$Ge$_1$ $P4/mmm$ layered phases which become the ground state above 2.5 and 5 GPa respectively and reveal silicon and germanium's propensity to form dumbbells in the Li$_x$Si, $x=2.33-3.25$ stoichiometry range. DFT predicts the stability of the Li$_{11}$Ge$_6$ $Cmmm$, Li$_{12}$Ge$_7$ $Pnma$ and Li$_7$Ge$_3$ $P32_12$ phases and several new Li-Ge compounds, with stoichiometries Li$_5$Ge$_2$, Li$_{13}$Ge$_5$, Li$_8$Ge$_3$ and Li$_{13}$Ge$_4$.Comment: 10 pages, 5 figure

Inpatients’ perspectives of occupational therapy in acute mental health

Background Research into service users’ views of occupational therapy in acute mental health is extremely limited. This collaborative study between South West London and St George’s Mental Health NHS Trust and Brunel University (UK) obtained inpatients’ perspectives of occupational therapy. Methods Service users and occupational therapists were involved in designing a self-report questionnaire and, following training, in recruiting participants and collecting data. Results Sixty-four (28.6%) inpatients responded and most had met an occupational therapist who had explained the purpose of their intervention. The most frequent group interventions were arts and crafts, relaxation, community meetings, cookery, sports and gym, with the latter two rated as most beneficial. There was much less choice about individual goals and interventions. A highly significant and positive correlation was found between occupational therapy meeting the needs of individuals and it improving their daily functioning and quality of their admission. Conclusions Occupational therapists need to provide more individual interventions and more fully involve inpatients in deciding on individual goals. Group interventions, which are meaningful, relevant and with an occupational focus, are most beneficial. Further research examining the effectiveness of cookery and sport and gym and establishing the benefits of engaging in group and individual intervention on acute wards is warranted

IMAGING OF LOW REDSHIFT QSOs WITH WFPC2

Observations with the PC2 CCD of the Hubble Space Telescope are described of two bright QSOs of redshift ~0.3. 1403+434 is IR-bright and radio-quiet, and 2201+315 is radio-loud with extended structure. Exposures were taken with the F702W and F555W filters. The images are deconvolved on their own and combined with 0.5 arcsec ground-based images. Both host galaxies have the form and luminosity of bright ellipticals, with nuclei of 1-2 times higher luminosity. 1403+434 is strongly interacting while 2201+315 may be in later stages of a merger, both with a smaller companion. Both host galaxies have compact knots and other small-scale peculiar features. Some general remarks are made based on the total program sample of 6 QSOs.Comment: 11 pages, Plain TeX, 3 figures available from [email protected] To appear in the Astronomical Journal

Generation of cell lines to complement Adenovirus vectors using recombination-mediated cassette exchange

Background Adenovirus serotype 5 (Ad5) has many favourable characteristics for development as a gene therapy vector. However, the utility of current Ad5 vectors is limited by transient transgene expression, toxicity and immunogenicity. The most promising form of vector is the high capacity type, which is deleted for all viral genes. However, these vectors can only be produced to relatively low titres and with the aid of helper virus. Therefore a continuing challenge is the generation of more effective Ad5 vectors that can still be grown to high titres. Our approach is to generate complementing cell lines to support the growth of Ad5 vectors with novel late gene deficiencies. Results We have used LoxP/Cre recombination mediated cassette exchange (RMCE) to generate cell lines expressing Ad5 proteins encoded by the L4 region of the genome, the products of which play a pivotal role in the expression of Ad5 structural proteins. A panel of LoxP parent 293 cell lines was generated, each containing a GFP expression cassette under the control of a tetracycline-regulated promoter inserted at a random genome location; the cassette also contained a LoxP site between the promoter and GFP sequence. Clones displayed a variety of patterns of regulation, stability and level of GFP expression. Clone A1 was identified as a suitable parent for creation of inducible cell lines because of the tight inducibility and stability of its GFP expression. Using LoxP-targeted, Cre recombinase-mediated insertion of an L4 cassette to displace GFP from the regulated promoter in this parent clone, cell line A1-L4 was generated. This cell line expressed L4 100K, 22K and 33K proteins at levels sufficient to complement L4-33K mutant and L4-deleted viruses. Conclusions RMCE provides a method for rapid generation of Ad5 complementing cell lines from a pre-selected parental cell line, chosen for its desirable transgene expression characteristics. Parent cell lines can be selected for high or low gene expression, and for tight regulation, allowing viral protein expression to mirror that found during infection. Cell lines derived from a single parent will allow the growth of different vectors to be assessed without the complication of varying complementing protein expression

An experimental and theoretical investigation of deposition patterns from an agricultural airplane

A flight test program has been conducted with a representative agricultural airplane to provide data for validating a computer program model which predicts aerially applied particle deposition. Test procedures and the data from this test are presented and discussed. The computer program features are summarized, and comparisons of predicted and measured particle deposition are presented. Applications of the computer program for spray pattern improvement are illustrated

Research on gravitational mass sensors Quarterly progress report no. 1, 15 Oct. 1964 - 14 Jan. 1965

Lunar orbiter and deep space probe gravitational sensor for determining mass distribution of moon and asteroid

Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction

We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and convex hull diagrams is introduced which gives a graphical representation of the relative stabilities of point defects in a crystal and enables visualization of the changes in stability when the chemical potentials are altered. We have used this approach to study lithium and hydrogen impurities in silicon, which models aspects of the anode material in the recently-suggested lithium-ion batteries. We show that hydrogen may play a role in these anodes, finding that hydrogen atoms bind to three-atom lithium clusters in silicon, forming stable {H,3Li} and {2H,3Li} complexes, while the {H,2Li} complex is almost stable.Comment: (5 pages, 4 figures

INTERP3: A computer routine for linear interpolation of trivariate functions defined by nondistinct unequally spaced variables

A report on the computer routine INTERP3 is presented. The routine is designed to linearly interpolate a variable which is a function of three independent variables. The variables within the parameter arrays do not have to be distinct, or equally spaced, and the array variables can be in increasing or decreasing order

High-Temperature Processing of Solids Through Solar Nebular Bow Shocks: 3D Radiation Hydrodynamics Simulations with Particles

A fundamental, unsolved problem in Solar System formation is explaining the melting and crystallization of chondrules found in chondritic meteorites. Theoretical models of chondrule melting in nebular shocks has been shown to be consistent with many aspects of thermal histories inferred for chondrules from laboratory experiments; but, the mechanism driving these shocks is unknown. Planetesimals and planetary embryos on eccentric orbits can produce bow shocks as they move supersonically through the disk gas, and are one possible source of chondrule-melting shocks. We investigate chondrule formation in bow shocks around planetoids through 3D radiation hydrodynamics simulations. A new radiation transport algorithm that combines elements of flux-limited diffusion and Monte Carlo methods is used to capture the complexity of radiative transport around bow shocks. An equation of state that includes the rotational, vibrational, and dissociation modes of H$_2$ is also used. Solids are followed directly in the simulations and their thermal histories are recorded. Adiabatic expansion creates rapid cooling of the gas, and tail shocks behind the embryo can cause secondary heating events. Radiative transport is efficient, and bow shocks around planetoids can have luminosities $\sim$few$\times10^{-8}$ L$_{\odot}$. While barred and radial chondrule textures could be produced in the radiative shocks explored here, porphyritic chondrules may only be possible in the adiabatic limit. We present a series of predicted cooling curves that merit investigation in laboratory experiments to determine whether the solids produced by bow shocks are represented in the meteoritic record by chondrules or other solids.Comment: Accepted for publication in ApJ. Images have been resized to conform to arXiv limits, but are all readable upon adjusting the zoom. Changes from v1: Corrected typos discovered in proofs. Most changes are in the appendi