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Sample records for ab externo laser

  1. Ablation dynamics in laser sclerotomy ab externo

    NASA Astrophysics Data System (ADS)

    Brinkmann, Ralf; Droege, Gerit; Mohrenstecher, Dirk; Scheu, M.; Birngruber, Reginald

    1996-01-01

    Laser sclerostomy ab externo with flashlamp excited mid-IR laser systems emitting in the 2-3 micrometer spectral range is in phase II clinical trials. Although acutely high success rates were achieved, the restenosis rate after several months is about 40%. Laser pulses of several hundreds of microseconds, known to induce thermo-mechanical explosive evaporation were used for this procedure. We investigated the ablation dynamics in tissue and the cavitation bubble dynamics in water by means of an Er:YAG laser system to estimate the extent of mechanical damage zones in the sclera and in the anterior chamber, which may contribute to the clinical failure. We found substantial mechanical tissue deformation during the ablation process caused by the cavitation effects. Stress waves up to several bar generated by explosive evaporization were measured. The fast mechanical stretching and collapsing of the scleral tissue induced by cavitation resulted in tissue dissection as could be proved by flash photography and histology. The observed high restenosis might be a result of a subsequent enhanced wound healing process. Early fistula occlusions due to iris adherences, observed in about 20% of the clinical cases may be attributed to intraocular trauma induced by vapor bubble expansion through the anterior chamber after scleral perforation. An automatic feedback system minimizing adverse effects by steering and terminating the laser process during scleral fistulization is demonstrated. Moreover, a new approach in laser sclerostomy ab externo is presented using a cw-IR laser diode system emitting at the 1.94 micrometer mid-IR water absorption peak. This system was used in vitro and showed smaller damage zones compared to the pulsed laser radiation.

  2. Laser sclerostomy ab externo with the Erbium:YAG laser using a new flexible application system

    NASA Astrophysics Data System (ADS)

    Wetzel, Wolfgang; Scheu, M.; Brinkmann, Ralf; Birngruber, Reginald

    1992-08-01

    A fistula from the anterior chamber of the eye into the subconjunctival space can be created by laser application ab externo (laser sclerostomy). The success of the procedure mainly depends on the special application system. The pulsed Erbium-YAG laser (2940 nm) was used as the energy source. The laser energy was guided to the application system via a ZrFl fiber with low attenuation at this wavelength. Because this fiber cannot be used in direct contact to the sclera, an optical coupling unit transmitted the energy to a short quartz fiber. This fiber was inserted in a specially sharpened retractable cannula to guide it into the subconjunctival space. Then the laser energy could be applied directly to the sclera to form the fistula. The procedure was demonstrated in vivo using rabbit eyes. A working fistula with formation of a filtering bleb could be achieved. The trauma to the conjunctiva was as minimal as in a subconjunctival injection. The minor alteration of the conjunctiva in this procedure compared to traditional surgical methods like goniotrepanation or trabeculectomy may cause less scarification and therefore less failure.

  3. Ultrasound Biomicroscopy Comparison of Ab Interno and Ab Externo Intraocular Lens Scleral Fixation.

    PubMed

    Horiguchi, Lie; Garcia, Patricia Novita; Malavazzi, Gustavo Ricci; Allemann, Norma; Gomes, Rachel L R

    2016-01-01

    Purpose. To compare ab interno and ab externo scleral fixation of posterior chamber intraocular lenses (PCIOL) using ultrasound biomicroscopy (UBM). Methods. Randomized patients underwent ab externo or ab interno scleral fixation of a PCIOL. Ultrasound biomicroscopy was performed 3 to 6 months postoperatively, to determine PCIOL centration, IOL distance to the iris at 12, 3, 6, and 9 hours, and haptics placement in relation to the ciliary sulcus. Results. Fifteen patients were enrolled in the study. The ab externo technique was used in 7 eyes (46.6%) and the ab interno in 8 eyes (53.3%). In the ab externo technique, 14 haptics were located: 4 (28.57%) in the ciliary sulcus; 2 (14.28%) anterior to the sulcus; and 8 (57.14%) posterior to the sulcus, 6 in the ciliary body and 2 posterior to the ciliary body. In the ab interno group, 4 haptics (25.0%) were in the ciliary sulcus, 2 (12.50%) anterior to the sulcus, and 10 (75.0%) posterior to the sulcus, 4 in the ciliary body and 6 posterior to the ciliary body. Conclusions. Ab externo and ab interno scleral fixation techniques presented similar results in haptic placement. Ab externo technique presented higher vertical tilt when compared to the ab interno. PMID:27293878

  4. Ultrasound Biomicroscopy Comparison of Ab Interno and Ab Externo Intraocular Lens Scleral Fixation

    PubMed Central

    Horiguchi, Lie; Garcia, Patricia Novita; Malavazzi, Gustavo Ricci; Allemann, Norma

    2016-01-01

    Purpose. To compare ab interno and ab externo scleral fixation of posterior chamber intraocular lenses (PCIOL) using ultrasound biomicroscopy (UBM). Methods. Randomized patients underwent ab externo or ab interno scleral fixation of a PCIOL. Ultrasound biomicroscopy was performed 3 to 6 months postoperatively, to determine PCIOL centration, IOL distance to the iris at 12, 3, 6, and 9 hours, and haptics placement in relation to the ciliary sulcus. Results. Fifteen patients were enrolled in the study. The ab externo technique was used in 7 eyes (46.6%) and the ab interno in 8 eyes (53.3%). In the ab externo technique, 14 haptics were located: 4 (28.57%) in the ciliary sulcus; 2 (14.28%) anterior to the sulcus; and 8 (57.14%) posterior to the sulcus, 6 in the ciliary body and 2 posterior to the ciliary body. In the ab interno group, 4 haptics (25.0%) were in the ciliary sulcus, 2 (12.50%) anterior to the sulcus, and 10 (75.0%) posterior to the sulcus, 4 in the ciliary body and 6 posterior to the ciliary body. Conclusions. Ab externo and ab interno scleral fixation techniques presented similar results in haptic placement. Ab externo technique presented higher vertical tilt when compared to the ab interno. PMID:27293878

  5. Visual outcome and complications in Ab-externo scleral fixation IOL in aphakia in pediatric age group

    PubMed Central

    Ahmed Bhutto, Isra; Qadir Kazi, Ghulam; Mahar, P.S; Ahmed Qidwai, Umair

    2013-01-01

    Objective: To assess the visual outcome and complications in patients after Ab-externo scleral fixation of intraocular lens in pediatric age group (15 years or less). Methods: This quasi experimental study was conducted at Isra Postgraduate Institute of Ophthalmology, Al-Ibrahim Eye Hospital, Karachi, from January 2012 to December 2012. All cases included were worked up according to the protocol. All patients underwent Ab-externo scleral fixation of IOL under general anesthesia. Patients were followed up at 1stday, 1stweek, 1stmonth, 2ndmonth and 3rdmonth. Complete eye examination including best-corrected visual acuity and complications were noted on each visit. Results: Thirty patients were included in the study, with mean age of 8.6 years (±3.93569). Most of the patients, 20 (66.7%), had visual acuities of 6/18 or better. No complication was seen in 18 (60%) of the patients intra operatively while soft eye was observed in 7 (23.3%) of the patients. Another complication noted was vitreous hemorrhage, which was seen in 5 (16.7%) patients. Most common post-operative complication was Uveitis followed by astigmatism. Lens dislocation and iris abnormalities were seen in only one patient. Most of the patients showed significant visual improvement after surgery. Conclusion: Ab-externo scleral fixation of an IOL was found to be safe and showed favorable postoperative results with fewer complications. PMID:24353665

  6. Ab-Externo AAV-Mediated Gene Delivery to the Suprachoroidal Space Using a 250 Micron Flexible Microcatheter

    PubMed Central

    Peden, Marc C.; Min, Jeff; Meyers, Craig; Lukowski, Zachary; Li, Qiuhong; Boye, Sanford L.; Levine, Monica; Hauswirth, William W.; Ratnakaram, Ramakrishna; Dawson, William; Smith, Wesley C.; Sherwood, Mark B.

    2011-01-01

    Background The current method of delivering gene replacement to the posterior segment of the eye involves a three-port pars plana vitrectomy followed by injection of the agent through a 37-gauge cannula, which is potentially wrought with retinal complications. In this paper we investigate the safety and efficacy of delivering adeno-associated viral (AAV) vector to the suprachoroidal space using an ab externo approach that utilizes an illuminated microcatheter. Methods 6 New Zealand White rabbits and 2 Dutch Belted rabbits were used to evaluate the ab externo delivery method. sc-AAV5-smCBA-hGFP vector was delivered into the suprachoroidal space using an illuminated iTrackTM 250A microcatheter. Six weeks after surgery, the rabbits were sacrificed and their eyes evaluated for AAV transfection using immunofluorescent antibody staining of GFP. Results Immunostaining of sectioned and whole-mounted eyes demonstrated robust transfection in all treated eyes, with no fluorescence in untreated control eyes. Transfection occurred diffusely and involved both the choroid and the retina. No apparent adverse effects caused by either the viral vector or the procedure itself could be seen either clinically or histologically. Conclusions The ab externo method of delivery using a microcatheter was successful in safely and effectively delivering a gene therapy agent to the suprachoroidal space. This method presents a less invasive alternative to the current method of virally vectored gene delivery. PMID:21347253

  7. Comparison of ab externo trabeculotomy in primary open-angle glaucoma and uveitic glaucoma: long-term outcomes

    PubMed Central

    William, Antony; Spitzer, Martin S; Doycheva, Deshka; Dimopoulos, Spyridon; Leitritz, Martin Alexander; Voykov, Bogomil

    2016-01-01

    Background The aim of this study was to compare the long-term outcomes of ab externo trabeculotomy in primary open-angle glaucoma (POAG) and uveitic glaucoma (UG). Design This was a retrospective single-center case series study. Participants Twenty eyes of 17 patients with POAG and 22 eyes of 18 patients with UG were included in this study. Patients and methods The medical records of all consecutive patients with POAG and UG who underwent ab externo trabeculotomy since 2004 were reviewed. Main outcome measure The main outcome measure was change in median intraocular pressure (IOP). Success was defined as IOP ≤21 mmHg (success 1) and IOP ≤21 mmHg and at least 25% reduction from baseline (success 2). Results In the POAG group, the median IOP decreased significantly from 22 mmHg (95% CI 21–25 mmHg; n=20) at baseline to 14 mmHg (95% CI 12–16; n=13) after 4 years, P<0.001. In the UG group, the median IOP decreased significantly from 27 mmHg (95% CI 24.5–30.5 mmHg; n=22) at baseline to 12 mmHg (95% CI 9–15 mmHg; n=15) after 4 years, P<0.001. Seven eyes in the UG group failed within the first year after surgery compared to none in the POAG group. Of these, four eyes had Fuchs’ uveitis syndrome and two had granulomatous uveitis. No sight-threatening complications occurred in both POAG and UG groups. Conclusion Ab externo trabeculotomy effectively reduced IOP in both UG and POAG groups. However, the success rates in the UG group were significantly lower due to the high failure rate in patients with Fuchs’ uveitis syndrome and granulomatous uveitis. The procedure demonstrated a high safety profile in both UG and POAG patients. PMID:27284237

  8. Simplified ab externo fixation technique to treat late dislocation of scleral-sutured polymethyl methacrylate intraocular lenses.

    PubMed

    Lyu, J; Zhao, P-Q

    2016-05-01

    PurposeWe report a simplified ab externo scleral fixation technique to manage the late dislocation of scleral-sutured polymethyl methacrylate (PMMA) intraocular lenses (IOLs) in the absence of capsule support.Materials and methodsThe technique was performed on five eyes of five patients. Symmetrical scleral pocket tunnels without conjunctival peritomy were created. An anterior vitrectomy via a limbal approach with an anterior chamber infusion or a 3-port pars plana vitrectomy was performed to rescue the dislocated IOL. A long straight suture needle and 23-gauge vitreoretinal forceps were used to conveniently reposition the IOL and loop sutures through the IOL positioning eyelets without externalizing IOL haptics. The outside suture knots were buried under the roof of the scleral tunnels.ResultsThe patients were followed for 5-14 months after surgery. All the operated eyes quickly recovered with negligible corneal endothelial cell loss and mild inflammation. Visual acuity improvement and IOL centration were achieved in all eyes with no major complications.ConclusionThe simplified ab externo scleral fixation technique offers an effective and minimally invasive surgical alternative to salvage dislocated previously scleral-sutured PMMA IOLs. PMID:26795420

  9. Viscocanalostomy versus trabeculotomy ab externo in primary congenital glaucoma: 1‐year follow‐up of a prospective controlled pilot study

    PubMed Central

    Noureddin, B' N; El‐Haibi, C P; Cheikha, A; Bashshur, Z F

    2006-01-01

    Aim To study the effectiveness of viscocanalostomy in patients with primary congenital glaucoma of the isolated trabecular dysgenesis category and compare it with trabeculotomy ab externo. Methods Eight patients with bilateral primary congenital glaucoma were enrolled in the study. After establishing the diagnosis, the more severely affected eye was randomly selected to undergo either trabeculotomy ab externo or viscocanalostomy, whereas the second eye underwent the other surgery 2 weeks after the first. The patients were examined on day 1, week 1, week 4 and thereafter every 4 weeks. Intraocular pressure (IOP) and corneal diameter measurements were obtained at week 1, month 6 and at the last reported follow‐up. The paired‐sample's Student's t test was applied for statistical analysis. Results The mean (standard deviation (SD)) follow‐up period was 12.5 (1.86) months. Preoperative IOP of eyes undergoing trabeculotomy (34.0 (2.6) mm Hg) and that of eyes undergoing viscocanalostomy (32.3 (4.1) mm Hg) showed no significant difference (p>0.1). A drop in IOP was noted in both groups at week 1, month 6 and at the last follow‐up visit (p<0.001). Similarly, a decrease in the postoperative vertical and horizontal corneal diameters was noted in the two study groups. Conclusion Viscocanalostomy proved to be as effective as trabeculotomy ab externo in lowering IOP. Moreover, it is likely to be a good surgical alternative with a higher long‐term success rate in eyes with more aggressive disease. PMID:16837543

  10. A comparison of the characteristics of excimer and femtosecond laser ablation of acrylonitrile butadiene styrene (ABS)

    NASA Astrophysics Data System (ADS)

    See, Tian Long; Liu, Zhu; Li, Lin; Zhong, Xiang Li

    2016-02-01

    This paper presents an investigation on the ablation characteristics of excimer laser (λ = 248 nm, τ = 15 ns) and femtosecond laser (λ = 800 nm, τ = 100 fs) on ABS polymer sheets. The laser-material interaction parameters (ablation threshold, optical penetration depth and incubation factor) and the changes in material chemical properties were evaluated and compared between the two lasers. The work shows that the ablation threshold and effective optical penetration depth values are dependent on the wavelength of laser beam (photon energy) and the pulse width. The ablation threshold value is lower for the excimer laser ablation of ABS (Fth = 0.087 J/cm2) than that for the femtosecond laser ablation of ABS (Fth = 1.576 J/cm2), demonstrating a more dominating role of laser wavelength than the pulse width in influencing the ablation threshold. The ablation depth versus the logarithmic scale of laser fluence shows two linear regions for the fs laser ablation, not previously known for polymers. The effective optical penetration depth value is lower for excimer laser ablation (α-1 = 223 nm) than that for femtosecond laser ablation (α-1 = 2917 nm). The ablation threshold decreases with increasing number of pulses (NOP) due to the chain scission process that shortens the polymeric chains, resulting in a weaker polymeric configuration and the dependency is governed by the incubation factor. Excimer laser treatment of ABS eliminates the Cdbnd C bond completely through the chain scission process whereas Cdbnd C bond is partially eliminated through the femtosecond laser treatment due to the difference in photon energy of the two laser beams. A reduction in the Cdbnd C bond through the chain scission process creates free radical carbons which then form crosslinks with each other or react with oxygen, nitrogen and water in air producing oxygen-rich (Csbnd O and Cdbnd O bond) and nitrogen-rich (Csbnd N) functional groups.

  11. Ab initio multimode linewidth theory for arbitrary inhomogeneous laser cavities

    NASA Astrophysics Data System (ADS)

    Pick, A.; Cerjan, A.; Liu, D.; Rodriguez, A. W.; Stone, A. D.; Chong, Y. D.; Johnson, S. G.

    2015-06-01

    We present a multimode laser-linewidth theory for arbitrary cavity structures and geometries that contains nearly all previously known effects and also finds new nonlinear and multimode corrections, e.g., a correction to the α factor due to openness of the cavity and a multimode Schawlow-Townes relation (each linewidth is proportional to a sum of inverse powers of all lasing modes). Our theory produces a quantitatively accurate formula for the linewidth, with no free parameters, including the full spatial degrees of freedom of the system. Starting with the Maxwell-Bloch equations, we handle quantum and thermal noise by introducing random currents whose correlations are given by the fluctuation-dissipation theorem. We derive coupled-mode equations for the lasing-mode amplitudes and obtain a formula for the linewidths in terms of simple integrals over the steady-state lasing modes.

  12. Properties of metals during the heating by intense laser irradiation using ab initio simulations

    NASA Astrophysics Data System (ADS)

    Holst, Bastian; Recoules, Vanina; Torrent, Marc; Mazevet, Stephane

    2011-10-01

    Ultrashort laser pulses irradiating a target heat the electrons to very high temperatures. In contrast, the ionic lattice is unaffected on the time scale of the laser pulse since the heat capacity of electrons is much smaller than that of the lattice. This non-equilibrium system can be described as a composition of two subsystems: one consisting of hot electrons and the other of an ionic lattice at low temperature. We studied the effect of this intense electronic excitations on the optical properties of gold using ab initio simulations. We additionally use ab initio linear response to compute the phonon spectrum and the electron-phonon coupling constant within Density Functional Theory for several electronic temperatures of few eV. LULI, Ecole Polytechnique, CNRS, CEA, UPMC, 91128 Palaiseau, France.

  13. Empirical Modeling and Multi-Response Optimization of Laser Transmission Welding of Polycarbonate to ABS

    NASA Astrophysics Data System (ADS)

    Acherjee, Bappa; Kuar, Arunanshu S.; Mitra, Souren; Misra, Dipten

    2015-09-01

    In present research, laser transmission welding of polycarbonate to ABS has been investigated through empirical modeling. The effect of laser power, welding speed, stand-off distance and clamp pressure on weld strength and track width is investigated using the empirical models developed by response surface methodology. Laser power and stand-off distance have shown the dominant effect on the weld strength and track width, respectively. Numerical and graphical optimization schemes are used to find out the optimal welding conditions which satisfy multiple objectives, simultaneously. The optimal welding parameter combinations are presented in favors of high welding strength and low track width. Overlay graphs are plotted by superimposing the contours for the various response surfaces. Optimal solutions are found that would improve the weld quality within the selected range of process parameters.

  14. Steady-state ab initio theory of lasers with injected signals

    NASA Astrophysics Data System (ADS)

    Cerjan, Alexander; Stone, A. Douglas

    2014-07-01

    We present an ab initio treatment of the steady-state of lasers with injected signals that describes a regime, valid for microlasers, in which the locking transition is dominated by cross saturation and spatial hole burning. The theory goes beyond standard approaches and treats multimode lasing with injected signals and finds the possibility of partially locked states and as well as repulsion of the free-running frequencies from the injected signal. The theory agrees well with exact integration of the full wave and matter equations for the system. It can also describe accurately complex modern lasers structures and is applied to the example of deformed disk lasers. We show that in the case of a one-dimensional cavity in the locked or regenerative amplifier regime the theory reduces to an improved version of the Adler equations in the appropriate limit.

  15. Scalable numerical approach for the steady-state ab initio laser theory

    NASA Astrophysics Data System (ADS)

    Esterhazy, S.; Liu, D.; Liertzer, M.; Cerjan, A.; Ge, L.; Makris, K. G.; Stone, A. D.; Melenk, J. M.; Johnson, S. G.; Rotter, S.

    2014-08-01

    We present an efficient and flexible method for solving the non-linear lasing equations of the steady-state ab initio laser theory. Our strategy is to solve the underlying system of partial differential equations directly, without the need of setting up a parametrized basis of constant flux states. We validate this approach in one-dimensional as well as in cylindrical systems, and demonstrate its scalability to full-vector three-dimensional calculations in photonic-crystal slabs. Our method paves the way for efficient and accurate simulations of microlasers which were previously inaccessible.

  16. Experimental and ab initio investigations of microscopic properties of laser-shocked Ge-doped ablator

    NASA Astrophysics Data System (ADS)

    Huser, G.; Recoules, V.; Ozaki, N.; Sano, T.; Sakawa, Y.; Salin, G.; Albertazzi, B.; Miyanishi, K.; Kodama, R.

    2015-12-01

    Plastic materials (CH) doped with mid-Z elements are used as ablators in inertial confinement fusion (ICF) capsules and in their surrogates. Hugoniot equation of state (EOS) and electronic properties of CH doped with germanium (at 2.5% and 13% dopant fractions) are investigated experimentally up to 7 Mbar using velocity and reflectivity measurements of shock fronts on the GEKKO laser at Osaka University. Reflectivity and temperature measurements were updated using a quartz standard. Shocked quartz reflectivity was measured at 532 and 1064 nm. Theoretical investigation of shock pressure and reflectivity was then carried out by ab initio simulations using the quantum molecular dynamics (QMD) code abinit and compared with tabulated average atom EOS models. We find that shock states calculated by QMD are in better agreement with experimental data than EOS models because of a more accurate description of ionic structure. We finally discuss electronic properties by comparing reflectivity data to a semiconductor gap closure model and to QMD simulations.

  17. Impact of oxygen on the 300-K isotherm of Laser Megajoule ablator using ab initio simulation

    NASA Astrophysics Data System (ADS)

    Colin-Lalu, P.; Recoules, V.; Salin, G.; Huser, G.

    2015-11-01

    The ablator material for inertial confinement fusion (ICF) capsules on the Laser Mégajoule is a glow-discharge polymer (GDP) plastic. Its equation of state (EOS) is of primary importance for the design of such capsules, since it has direct consequences on shock timing and is essential to mitigate hydrodynamic instabilities. Using ab initio molecular dynamics (AIMD), we have investigated the 300-K isotherm of amorphous CH1.37O0.08 plastic, whose structure is close to GDP plastic. The 300-K isotherm, which is often used as a cold curve within tabular EOS, is an important contribution of the EOS in the multimegabar pressure range. AIMD results are compared to analytic models within tabular EOS, pointing out large discrepancies. In addition, we show that the effect of oxygen decreases 300-K isotherm pressure by 10%-15%. The implication of these observations is the ability to improve ICF target performance, which is essential to achieve fusion ignition.

  18. Experimental and ab initio investigations of microscopic properties of laser-shocked Ge-doped ablator.

    PubMed

    Huser, G; Recoules, V; Ozaki, N; Sano, T; Sakawa, Y; Salin, G; Albertazzi, B; Miyanishi, K; Kodama, R

    2015-12-01

    Plastic materials (CH) doped with mid-Z elements are used as ablators in inertial confinement fusion (ICF) capsules and in their surrogates. Hugoniot equation of state (EOS) and electronic properties of CH doped with germanium (at 2.5% and 13% dopant fractions) are investigated experimentally up to 7 Mbar using velocity and reflectivity measurements of shock fronts on the GEKKO laser at Osaka University. Reflectivity and temperature measurements were updated using a quartz standard. Shocked quartz reflectivity was measured at 532 and 1064 nm. Theoretical investigation of shock pressure and reflectivity was then carried out by ab initio simulations using the quantum molecular dynamics (QMD) code abinit and compared with tabulated average atom EOS models. We find that shock states calculated by QMD are in better agreement with experimental data than EOS models because of a more accurate description of ionic structure. We finally discuss electronic properties by comparing reflectivity data to a semiconductor gap closure model and to QMD simulations. PMID:26764839

  19. Impact of oxygen on the 300-K isotherm of Laser Megajoule ablator using ab initio simulation.

    PubMed

    Colin-Lalu, P; Recoules, V; Salin, G; Huser, G

    2015-11-01

    The ablator material for inertial confinement fusion (ICF) capsules on the Laser Mégajoule is a glow-discharge polymer (GDP) plastic. Its equation of state (EOS) is of primary importance for the design of such capsules, since it has direct consequences on shock timing and is essential to mitigate hydrodynamic instabilities. Using ab initio molecular dynamics (AIMD), we have investigated the 300-K isotherm of amorphous CH(1.37)O(0.08) plastic, whose structure is close to GDP plastic. The 300-K isotherm, which is often used as a cold curve within tabular EOS, is an important contribution of the EOS in the multimegabar pressure range. AIMD results are compared to analytic models within tabular EOS, pointing out large discrepancies. In addition, we show that the effect of oxygen decreases 300-K isotherm pressure by 10%-15%. The implication of these observations is the ability to improve ICF target performance, which is essential to achieve fusion ignition. PMID:26651799

  20. Ab initio and experimental studies of glow-discharge polymer used in Laser MégaJoule capsules

    NASA Astrophysics Data System (ADS)

    Colin-Lalu, Pierre; Huser, Gaël; Recoules, Vanina; Salin, Gwenael; CEA DAM DIF Team

    2015-06-01

    Equations of state tables used in Initial Confinement Fusion capsule design tools are highly dependent on the cold curve in the multimegabar range. Original ab-initio molecular dynamic simulations were performed to get accurate cold curves of glow-discharge polymer (GDP) plastics. Furthermore the effect of oxygen absorption by GDP structure is studied on the cold curve, as well as its impact on the Hugoniot curves. Results are compared with Hugoniot experimental data obtained in a recent experiment at the LULI2000 laser facility in France. This study leads to improve equation of states knowledge of ablator materials, which is of primary importance for NIF and LMJ experiments.

  1. Laser transmission welding of Acrylonitrile-Butadiene-Styrene (ABS) using a tailored high power diode-laser optical fiber coupled system

    NASA Astrophysics Data System (ADS)

    Rodríguez-Vidal, E.; Quintana, I.; Etxarri, J.; Otaduy, D.; González, F.; Moreno, F.

    2012-06-01

    Laser transmission welding (LTW) of polymers is a direct bonding technique which is already used in different industrial applications sectors such as automobile, microfluidic, electronic and biomedicine. This technique offers several advantages over conventional methods, especially when a local deposition of energy and minimum thermal distortions are required. In LTW one of the polymeric materials needs to be transparent to the laser wavelength and the second part needs to be designed to be absorbed in IR spectrum. This report presents a study of laser weldability of ABS (acrylonitrile/butadiene/styrene) filled with two different concentrations of carbon nanotubes (0.01% and 0.05% CNTs). These additives are used as infrared absorbing components in the laser welding process, affecting the thermal and optical properties of the material and, hence, the final quality of the weld seam. A tailored laser system has been designed to obtain high quality weld seams with widths between 0.4 and 1.0mm. It consists of two diode laser bars (50W per bar) coupled into an optical fiber using a non-imaging solution: equalization of the beam quality factor (M2) in the slow and fast axes by a pair of micro step-mirrors. The beam quality factor has been analyzed at different laser powers with the aim to guarantee a coupling efficiency to the multimode optical fiber. The power scaling is carried out by means of multiplexing polarization technique. The analysis of energy balance and beam quality is performed in two linked steps: first by means ray tracing simulations (ZEMAX®) and second, by validation. Quality of the weld seams is analyzed in terms of the process parameters (welding speed, laser power and clamping pressure) by visual and optical microscope inspections. The optimum laser power range for three different welding speeds is determinate meanwhile the clamping pressure is held constant. Additionally, the corresponding mechanical shear tests were carried out to analyze the

  2. AB138. Experience on thulium laser treatment in transurethral resection of bladder tumor

    PubMed Central

    Gan, Xiuguo; An, Ruihua

    2016-01-01

    Objective To study the safety and efficacy of thulium laser treatment of bladder cancer. Methods Thulium laser surgery system was used for the treatment of 45 cases of bladder cancer patients, including 33 cases of single tumor, 12 cases of multiple tumors. Tumor diameter were 5–25 mm. Tumor pathology were bladder transitional cell carcinoma, clinical stage at T1–T2. Results All the surgery was successfully completion. Operation time was 10–35 minutes. Blood loss was 0–5 mL. None of bladder has perforation, water intoxication, urinary leakage or postoperative bleeding. All of the patients had received immediate intravesical chemotherapy within 0.5 hours, and to maintain bladder chemotherapy. All had catheter indwelled 5 to 7 days. Patients were followed up 1 year, no recurrence of the surgical area. Conclusions Thulium laser surgery system for the transurethral treatment of bladder cancer within stage T2 is safe and effective.

  3. H3PAgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations.

    PubMed

    Stephens, Susanna L; Tew, David P; Walker, Nicholas R; Legon, Anthony C

    2016-07-28

    The new compound H3PAgI has been synthesized in the gas phase by means of the reaction of laser-ablated silver metal with a pulse of gas consisting of a dilute mixture of ICF3 and PH3 in argon. Ground-state rotational spectra were detected and assigned for the two isotopologues H3P(107)AgI and H3P(109)AgI in their natural abundance by means of a chirped-pulse, Fourier-transform, microwave spectrometer. Both isotopologues exhibit rotational spectra of the symmetric-top type, analysis of which led to accurate values of the rotational constant B0, the quartic centrifugal distortion constants DJ and DJK, and the iodine nuclear quadrupole coupling constant χaa(I) = eQqaa. Ab initio calculations at the explicitly-correlated level of theory CCSD(T)(F12*)/aug-cc-pVDZ confirmed that the atoms PAg-I lie on the C3 axis in that order. The experimental rotational constants were interpreted to give the bond lengths r0(PAg) = 2.3488(20) Å and r0(Ag-I) = 2.5483(1) Å, in good agreement with the equilibrium lengths of 2.3387 Å and 2.5537 Å, respectively, obtained in the ab initio calculations. Measures of the strength of the interaction of PH3 and AgI (the dissociation energy De for the process H3PAgI = H3P + AgI and the intermolecular stretching force constant FPAg) are presented and are interpreted to show that the order of binding strength is H3PHI < H3PICl < H3PAgI for these metal-bonded molecules and their halogen-bonded and hydrogen-bonded analogues. PMID:27354204

  4. Ab initio calculation of the thermodynamic properties of InSb under intense laser irradiation

    SciTech Connect

    Feng, ShiQuan; Cheng, XinLu; Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064 ; Zhao, JianLing; Zhang, Hong

    2013-07-28

    In this paper, phonon spectra of InSb at different electronic temperatures are presented. Based on the phonon dispersion relationship, we further perform a theoretical investigation of the thermodynamic properties of InSb under intense laser irradiation. The phonon entropy, phonon heat capacity, and phonon contribution to Helmholtz free energy and internal energy of InSb are calculated as functions of temperature at different electronic temperatures. The abrupt change in the phonon entropy- temperature curve from T{sub e} = 0.75 to 1.0 eV provides an indication of InSb undergoing a phase transition from solid to liquid. It can be considered as a collateral evidence of non-thermal melting for InSb under intense electronic excitation effect.

  5. High Power Picosecond Laser Surface Micro-texturing of H13 Tool Steel and Pattern Replication onto ABS Plastics via Injection Moulding

    NASA Astrophysics Data System (ADS)

    Otanocha, Omonigho B.; Li, Lin; Zhong, Shan; Liu, Zhu

    2016-03-01

    H13 tool steels are often used as dies and moulds for injection moulding of plastic components. Certain injection moulded components require micro-patterns on their surfaces in order to modify the physical properties of the components or for better mould release to reduce mould contamination. With these applications it is necessary to study micro-patterning to moulds and to ensure effective pattern transfer and replication onto the plastic component during moulding. In this paper, we report an investigation into high average powered (100 W) picosecond laser interactions with H13 tool steel during surface micro-patterning (texturing) and the subsequent pattern replication on ABS plastic material through injection moulding. Design of experiments and statistical modelling were used to understand the influences of laser pulse repetition rate, laser fluence, scanning velocity, and number of scans on the depth of cut, kerf width and heat affected zones (HAZ) size. The characteristics of the surface patterns are analysed. The process parameter interactions and significance of process parameters on the processing quality and efficiency are characterised. An optimum operating window is recommended. The transferred geometry is compared with the patterns generated on the dies. A discussion is made to explain the characteristics of laser texturing and pattern replication on plastics.

  6. Optical-induced electrical current in diamond switched by femtosecond-attosecond laser pulses by ab initio simulations

    NASA Astrophysics Data System (ADS)

    Gao, L. L.; Wang, F.; Jiang, L.; Qu, L. T.; Lu, Y. F.

    2016-01-01

    The electric current has been switched in diamond by a dual-laser field with an attosecond pulse train and a femtosecond laser, respectively serving to excite and drive electrons. The optical-induced current is simulated by the developed method based on the time-dependent density functional theory. The electric current is induced within several attoseconds with the diamond’s conductivity increased by 16~23 orders of magnitude. Our work opens the way to extending electronic signal processing from the present gigahertz domain into the exahertz domain.

  7. Spatial distribution of rare-earth ions and GaS4 tetrahedra in chalcogenide glasses studied via laser spectroscopy and ab initio molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Lee, T. H.; Simdyankin, S. I.; Hegedus, J.; Heo, J.; Elliott, S. R.

    2010-03-01

    The spatial distribution of Nd3+ ions and GaS4 tetrahedral units in Nd-doped Ge-As-Ga-S glasses has been studied by laser spectroscopy and ab initio molecular dynamics (MD) simulations. A sharp increase in Nd3+ fluorescence intensities and lifetimes was observed with increasing Ga content, and attributed to the formation of tightly bound Nd3+ clusters in Ga-free glasses and the subsequent dissolution of such clusters upon Ga doping. A large modification in Nd3+ sites was also identified from low-temperature site-selective excitation spectra, suggesting preferential spatial correlations between Nd3+ and GaS4 tetrahedra even at low Ga-doping levels. MD simulations of these materials in the liquid state showed a tendency for Ga cluster formation as well as spatial correlations between Nd and Ga atoms consistent with the experimental results. On the basis of this result, a comprehensive structural model for Nd- and Ga-doped sulfide glasses is proposed.

  8. Remembering AB

    NASA Astrophysics Data System (ADS)

    Belyayev, S. T.

    2013-06-01

    In 1947 I became a second-year student at Moscow State University's Physics and Engineering Department, where a part of the week's classes were taught at base organizations. Our group's base was the future Kurchatov Institute, at that time known as the mysterious "Laboratory N^circ 2," and later as LIPAN. . Besides group lectures and practical work at the experimental laboratories, we also had access to the general seminars which Igor Vasilyevich Kurchatov tried to hold, with Leonid Vasilyevich Groshev filling in when he was absent. At the seminar, theorists spoke as welcome co-presenters and commentators. In 1949 I felt ready to approach A. B. Migdal to ask if I could transfer to his theoretical sector. In response, he suggested a number of simple qualitative problems, which I then successfully solved. (Incidentally, AB used the very same "introductory problems" for screening many generations of students.) So I wound up among AB's students. From 1952 on (for 10 years) I also served as an employee of the Migdal Sector. My memoirs here are mainly inspired by these years of constant communication with AB. After my departure for Novosibirsk in 1962, although our meetings still took place, they became occasional....

  9. BH2 revisited: New, extensive measurements of laser-induced fluorescence transitions and ab initio calculations of near-spectroscopic accuracy

    NASA Astrophysics Data System (ADS)

    Sunahori, Fumie X.; Gharaibeh, Mohammed; Clouthier, Dennis J.; Tarroni, Riccardo

    2015-05-01

    The spectroscopy of gas phase BH2 has not been explored experimentally since the pioneering study of Herzberg and Johns in 1967. In the present work, laser-induced fluorescence (LIF) spectra of the A ˜ 2 B 1 ( Π u ) - X ˜ 2A1 band system of 11BH2, 10BH2, 11BD2, and 10BD2 have been observed for the first time. The free radicals were "synthesized" by an electric discharge through a precursor mixture of 0.5% diborane (B2H6 or B2D6) in high pressure argon at the exit of a pulsed valve. A total of 67 LIF bands have been measured and rotationally analyzed, 62 of them previously unobserved. These include transitions to a wide variety of excited state bending levels, to several stretch-bend combination levels, and to three ground state levels which gain intensity through Renner-Teller coupling to nearby excited state levels. As an aid to vibronic assignment of the spectra, very high level hybrid ab initio potential energy surfaces were built starting from the coupled cluster singles and doubles with perturbative triples (CCSD(T))/aug-cc-pV5Z level of theory for this seven-electron system. In an effort to obtain the highest possible accuracy, the potentials were corrected for core correlation, extrapolation to the complete basis set limit, electron correlation beyond CCSD(T), and diagonal Born-Oppenheimer effects. The spin-rovibronic states of the various isotopologues of BH2 were calculated for energies up to 22 000 cm-1 above the X ˜ (000) level without any empirical adjustment of the potentials or fitting to experimental data. The agreement with the new LIF data is excellent, approaching near-spectroscopic accuracy (a few cm-1) and has allowed us to understand the complicated spin-rovibronic energy level structure even in the region of strong Renner-Teller resonances.

  10. BH2 revisited: New, extensive measurements of laser-induced fluorescence transitions and ab initio calculations of near-spectroscopic accuracy.

    PubMed

    Sunahori, Fumie X; Gharaibeh, Mohammed; Clouthier, Dennis J; Tarroni, Riccardo

    2015-05-01

    The spectroscopy of gas phase BH2 has not been explored experimentally since the pioneering study of Herzberg and Johns in 1967. In the present work, laser-induced fluorescence (LIF) spectra of the Ã(2)B1(Πu)-X̃ (2)A1 band system of (11)BH2, (10)BH2, (11)BD2, and (10)BD2 have been observed for the first time. The free radicals were "synthesized" by an electric discharge through a precursor mixture of 0.5% diborane (B2H6 or B2D6) in high pressure argon at the exit of a pulsed valve. A total of 67 LIF bands have been measured and rotationally analyzed, 62 of them previously unobserved. These include transitions to a wide variety of excited state bending levels, to several stretch-bend combination levels, and to three ground state levels which gain intensity through Renner-Teller coupling to nearby excited state levels. As an aid to vibronic assignment of the spectra, very high level hybrid ab initio potential energy surfaces were built starting from the coupled cluster singles and doubles with perturbative triples (CCSD(T))/aug-cc-pV5Z level of theory for this seven-electron system. In an effort to obtain the highest possible accuracy, the potentials were corrected for core correlation, extrapolation to the complete basis set limit, electron correlation beyond CCSD(T), and diagonal Born-Oppenheimer effects. The spin-rovibronic states of the various isotopologues of BH2 were calculated for energies up to 22 000 cm(-1) above the X̃ (000) level without any empirical adjustment of the potentials or fitting to experimental data. The agreement with the new LIF data is excellent, approaching near-spectroscopic accuracy (a few cm(-1)) and has allowed us to understand the complicated spin-rovibronic energy level structure even in the region of strong Renner-Teller resonances. PMID:25956095

  11. Exoneración legal de enlace externo | Smokefree Español

    Cancer.gov

    Esta notificación gráfica significa que usted esta dejando el sitio en la red de Smokefree.gov y yendo a un sitio en red que no es del gobierno federal. Este sitio externo en la red provee información adicional que es consistente con el propósito buscado de los sitios de la red de Smokefree.gov. Smokefree.gov no puede garantizar la certeza de un sitio en la red que no es del gobierno federal.

  12. 193 nm excimer laser sclerostomy in pseudophakic patients with advanced open angle glaucoma.

    PubMed Central

    Allan, B D; van Saarloos, P P; Cooper, R L; Constable, I J

    1994-01-01

    A modified open mask system incorporating an en face air jet to dry the target area during ablation and a conjunctival plication mechanism, which allows ab externo delivery of the 193 nm excimer laser without prior conjunctival dissection, has been developed to form small bore sclerostomies accurately and atraumatically. Full thickness sclerostomies, and sclerostomies guarded by a smaller internal ostium can be created. A pilot therapeutic trial was conducted in pseudophakic patients with advanced open angle glaucoma. Six full thickness sclerostomies (200 microns and 400 microns diameter) and three guarded sclerostomies were created in nine patients by 193 nm excimer laser ablation (fluence per pulse 400 mJ/cm2, pulse rate 16 Hz, air jet pressure intraocular pressure +25 mm Hg). After 6 months' follow up, intraocular pressure was controlled (< or = 16 mm Hg) in eight of the nine patients (6/9 without medication). Early postoperative complications included hyphaema (trace--2.5 mm) (6/9), temporary fibrinous sclerostomy occlusion (4/9), profound early hypotony (all patients without fibrinous occlusion), and suprachoroidal haemorrhage in one case. Conjunctival laser wounds were self sealing. Small bore laser sclerostomy procedures are functionally equivalent to conventional full thickness procedures, producing early postoperative hypotony, with an increased risk of suprachoroidal haemorrhage in association with this. Further research is required to improve control over internal guarding in excimer laser sclerostomy before clinical trials of this technique can safely proceed. Images PMID:8148335

  13. Lasers.

    ERIC Educational Resources Information Center

    Schewe, Phillip F.

    1981-01-01

    Examines the nature of laser light. Topics include: (1) production and characteristics of laser light; (2) nine types of lasers; (3) five laser techniques including holography; (4) laser spectroscopy; and (5) laser fusion and other applications. (SK)

  14. A prototype transition-metal olefin complex C2H4⋯AgCl synthesised by laser ablation and characterised by rotational spectroscopy and ab initio methods

    NASA Astrophysics Data System (ADS)

    Stephens, Susanna L.; Tew, David P.; Mikhailov, Victor A.; Walker, Nicholas R.; Legon, Anthony C.

    2011-07-01

    C2H4⋯Ag-Cl has been synthesised in the gas phase in a pulsed-jet, Fourier-transform microwave spectrometer by the reaction of laser-ablated metallic silver with carbon tetrachloride to give AgCl, which subsequently reacts with ethene to give the complex. The ground-state rotational spectra of six isotopologues (C2H4⋯107Ag35Cl, C2H4⋯109Ag35Cl, C2H4⋯107Ag37Cl, C2H4⋯109Ag37Cl, 13C2H4⋯107Ag35Cl, and 13C2H4⋯109Ag35Cl) were recorded and analysed to give rotational constants A0, B0, and C0, centrifugal distortion constants ΔJ and ΔJK, and Cl nuclear quadrupole coupling constants χaa(Cl) and χbb(Cl) - χcc(Cl). These spectroscopic constants were interpreted in terms of a geometry for C2H4⋯Ag-Cl of C2V symmetry in which the AgCl molecule lies along the C2 axis of ethene that is perpendicular to the C2H4 plane. The Ag atom forms a bond to the midpoint (*) of the ethene π bond. A partial rs-geometry and a r0-geometry were determined, with the values r(*⋯Ag) = 2.1719(9) Å, r(C-C) = 1.3518(4) Å, and r(Ag-Cl) = 2.2724(8) Å obtained in the latter case. The C-C bond lengthens on formation of the complex. Detailed ab initio calculations carried out at the CCSD(T)/cc-pVQZ level of theory give results in good agreement with experiment and also reveal that the ethene molecule undergoes a small angular distortion. The distortion is such that the four H atoms move in a direction away from Ag but remain coplanar. The two C atoms are no longer contained in this plane, however. The electric charge redistribution when C2H4⋯Ag-Cl is formed and the strength of the π⋯Ag bond are discussed.

  15. BH{sub 2} revisited: New, extensive measurements of laser-induced fluorescence transitions and ab initio calculations of near-spectroscopic accuracy

    SciTech Connect

    Sunahori, Fumie X.; Gharaibeh, Mohammed; Clouthier, Dennis J.; Tarroni, Riccardo

    2015-05-07

    The spectroscopy of gas phase BH{sub 2} has not been explored experimentally since the pioneering study of Herzberg and Johns in 1967. In the present work, laser-induced fluorescence (LIF) spectra of the A{sup ~} {sup 2}B{sub 1}(Π{sub u})−X{sup ~2}A{sub 1} band system of {sup 11}BH{sub 2}, {sup 10}BH{sub 2}, {sup 11}BD{sub 2}, and {sup 10}BD{sub 2} have been observed for the first time. The free radicals were “synthesized” by an electric discharge through a precursor mixture of 0.5% diborane (B{sub 2}H{sub 6} or B{sub 2}D{sub 6}) in high pressure argon at the exit of a pulsed valve. A total of 67 LIF bands have been measured and rotationally analyzed, 62 of them previously unobserved. These include transitions to a wide variety of excited state bending levels, to several stretch-bend combination levels, and to three ground state levels which gain intensity through Renner-Teller coupling to nearby excited state levels. As an aid to vibronic assignment of the spectra, very high level hybrid ab initio potential energy surfaces were built starting from the coupled cluster singles and doubles with perturbative triples (CCSD(T))/aug-cc-pV5Z level of theory for this seven-electron system. In an effort to obtain the highest possible accuracy, the potentials were corrected for core correlation, extrapolation to the complete basis set limit, electron correlation beyond CCSD(T), and diagonal Born-Oppenheimer effects. The spin-rovibronic states of the various isotopologues of BH{sub 2} were calculated for energies up to 22 000 cm{sup −1} above the X{sup ~} (000) level without any empirical adjustment of the potentials or fitting to experimental data. The agreement with the new LIF data is excellent, approaching near-spectroscopic accuracy (a few cm{sup −1}) and has allowed us to understand the complicated spin-rovibronic energy level structure even in the region of strong Renner-Teller resonances.

  16. 193-nm excimer laser sclerostomy using a modified open mask delivery system in rhesus monkeys with experimental glaucoma.

    PubMed

    Allan, B D; van Saarloos, P P; Cooper, R L; Keogh, E J; Constable, I J

    1993-11-01

    Excimer laser sclerostomy is a new glaucoma filtration procedure in which the argon fluoride excimer laser at 193 nm is delivered ab externo through a modified open mask system incorporating an en-face air jet to dry the target area and preserve hemostasis during ablation and a conjunctival plication mechanism, which allows the conjunctival and scleral wounds created by through-and-through ablation to separate once the mask is removed. No preparatory dissection of the conjunctiva is required. Five 200-microns and five 500-microns sclerostomies were formed by ablation at a pulse repetition rate of 20 Hz and a fluence per pulse of 400 mJ/cm2 in fellow eyes of five rhesus monkeys with experimental glaucoma. Overall, seven of the ten eyes attained a functional result, with intraocular pressures remaining below 21 mmHg for 6 +/- 1 days and rising to the pre-operative level after 10 +/- 3 days without adjunctive antifibroblast medication. The duration of filtration for 200-microns and 500-microns sclerostomies was similar, and parallels that previously observed for posterior lip sclerectomy in the same animal model. The three eyes with no functional result all had incorrectly positioned sclerostomies. Choroidal detachment and significant shallowing of the anterior chamber did not occur. Excimer laser sclerostomy appears to be a viable technique for filtration, provided that mask placement is accurate. PMID:8258402

  17. Memories of AB

    NASA Astrophysics Data System (ADS)

    Vaks, V. G.

    2013-06-01

    I had the good fortune to be a student of A. B. Migdal - AB, as we called him in person or in his absence - and to work in the sector he headed at the Kurchatov Institute, along with his other students and my friends, including Vitya Galitsky, Spartak Belyayev and Tolya Larkin. I was especially close with AB in the second half of the 1950s, the years most important for my formation, and AB's contribution to this formation was very great. To this day, I've often quoted AB on various occasions, as it's hard to put things better or more precisely than he did; I tell friends stories heard from AB, because these stories enhance life as AB himself enhanced it; my daughter is named Tanya after AB's wife Tatyana Lvovna, and so on. In what follows, I'll recount a few episodes in my life in which AB played an important or decisive role, and then will share some other memories of AB...

  18. AB178. Holmium laser resection of the distal ureter and bladder cuff during radical nephroureterectomy for patients with pelvis or ureteral cancer

    PubMed Central

    Ge, Yongchao

    2016-01-01

    Objective To explore the feasibility of transurethral resection for the distal ureter and bladder cuff in radical nephroureterectomy for the treatment of upper urinary tract urothelial carcinoma (UUT-UC). Methods A total of 76 patients with renal pelvic carcinoma or upper tract urothelial carcinoma during July 2003 to December 2011 were retrospective analyzed. All patients were divided into two groups according to doctor’s suggestion and their wishes. Thirty-six patients of them received excision of the distal ureter and bladder cuff by transurethral Holmium laser (cystoscopy group) combined with open nephroureterectomy, and 40 patients of them underwent open surgery (open surgery group).The operation time, postoperative activity time, and postoperative hospital stay in the two groups were compared. Results All operations were completed successfully in both groups. Compared with Open Surgery Group, the operation time [(177.2±36.9) vs. (229.6±28.1) min, t=−7.004, P=0.000], postoperative activity time [(2.7±0.7) vs. (4.1±1.0) d, t=−6.802, P=0.000] and hospital stay [(6.9±1.0) vs. (8.6±1.5) d, t=−5.448, P=0.000] of cystoscopy group were shorter. No recurrence or metastasis was observed from a follow-up of 6–120 months (median=32 months) in the two groups. Conclusions Transurethral surgery is superior to traditional open surgery in trauma degree and postoperative recovery time. Transurethral Holmium laser resection of the distal ureter and bladder cuff is a minimally invasive and safety technique in the nephroureterectomy for the treatment of UTUC.

  19. AB070. Comparison of photoselective vaporization versus holmium laser enucleation for treatment of benign prostate hyperplasia in a small prostate volume

    PubMed Central

    Bae, Woong Jin; Bashraheel, Fahad; Choi, Sae Woong; Kim, Su Jin; Yoon, Byung Il; Kim, Sae Woong

    2016-01-01

    Objective Photoselective vaporization of the prostate (PVP) using GreenLight and Holmium laser enucleation of the prostate (HoLEP) is an important surgical technique for management of benign prostate hyperplasia (BPH). We aimed to compare the effectiveness and safety of PVP using a 120 W GreenLight laser with HoLEP in a small prostate volume. Methods Patients who underwent PVP or HoLEP surgery for BPH at our institutions were reviewed from May 2009 to December 2014 in this retrospective study. Among them, patients with prostate volumes <40 mL based on preoperative trans-rectal ultrasonography were included in this study. Peri-operative and post-operative parameters—such as International Prostate Symptom Score (IPSS), quality of life (QoL), maximum urinary flow rate (Qmax), post-void residual urine volume (PVR), and complications—were compared between the groups. Results PVP was performed in 176 patients and HoLEP in162 patients. Preoperative demographic data were similar in both groups, with the exception of PVR. Operative time and catheter duration did not show significant difference. Significant improvements compared to preoperative values were verified at the postoperative evaluation in both groups in terms of IPSS, QoL, Qmax, and PVR. Comparison of the postoperative parameters between the PVP and HoLEP groups demonstrated no significant difference, with the exception of IPSS voiding subscore at one month postoperatively (5.9 vs. 3.8, P<0.001). There was no significant difference in postoperative complications between the two groups. Conclusions Our data suggest that PVP and HoLEP are efficient and safe surgical treatment options for patients with small prostate volume.

  20. Long-term outcomes of a pseudo 360-degree trabeculotomy ab externo technique for congenital glaucoma at children’s medical center

    PubMed Central

    Saltzmann, Robert M; Reinecke, Steven; Lin, Xihui; Cavanagh, H Dwight; Whitson, Jess T

    2012-01-01

    Purpose To quantify the long-term outcomes of congenital glaucoma and surgical success rates following pseudo 360-degree trabeculotomy surgery at Children’s Medical Center in Dallas. Patients and methods An International Classification of Diseases (ICD-9) database was utilized for a retrospective chart review. Thirty-eight eyes of 24 who underwent primary trabeculotomy with a pseudo 360-degree technique between June 1, 1992 and December 31, 2005 were studied. Results Mean age at the time of trabeculotomy was 11.1 ± 3.0 months, with seven eyes operated on after 1 year of age. Mean follow-up was 85.1 ± 9.0 months. Mean intraocular pressure (IOP) at the time of glaucoma diagnosis was 32.7 ± 1.1 mmHg, and final mean IOP for all eyes (after trabeculotomy and any additional surgery and/or glaucoma medications) was 17.9 ± 0.8 mmHg. With trabeculotomy and medication alone, mean final IOP was 19.9 ± 1.1 mmHg, with a mean drop in IOP of 12.5 ± 1.4 mmHg. Surgical success, defined by adequate IOP control, was achieved in 30 eyes (78.96%) at most recent follow-up. Kaplan–Meier analysis demonstrated 5- and 10-year survival probabilities of 93.1% and 66.8%, respectively. Seventeen eyes (44.7% of all eyes) achieved complete success, meaning IOP control <21 mmHg without additional medical therapy. All seventeen had primary congenital glaucoma (PCG); no eyes with aphakic glaucoma (AG) or Sturge–Weber syndrome (SWS) achieved complete success. Seven eyes (18.4%) failed primary trabeculotomy. Mean time to failure was 46.9 ± 8.6 months. Eyes with SWS had a significantly higher failure rate (P = 0.009) and a 5.81 relative risk of failure (P = 0.026). Conclusions Our long-term trabeculotomy success rates for congenital glaucoma compare favorably with existing reports in the literature. Eyes with AG and SWS may warrant consideration of alternative primary surgical methods, or closer postoperative surveillance. PMID:22654494

  1. Omega-AB

    2007-05-01

    A hierarchical, modular modeling environment for hybrid simulations of sequential-modular, systems dynamics, discrete-event, and agent-based paradigms Omega-AB models contain a hierarchically-defined module tree that specifies the execution logic for the simulation, and a multi-network graph that defines the environment within which the simulation occurs. Modules are the fundamental buildinig blocks of an Omega-AB model and can define anything from a basic mathematical operation to a complex behavioral response model. Modules rely on the "plug-in" conceptmore » which allows developers to build independent module libraries that are gathered, linked, and instantiated by the Omega-AB engine at run time. Inter-module communication occurs through two complimentary systems: pull-based "ports" for general computation patterns and push-based "plugs" for event processing. The simulation environment is an abstract graph of nodes and links. Agents (module sub-trees headed up by an Agent module) reside at nodes and relate to their neighbors through typed links. To facilitate the construction and visualization of complex, interacting networks with dramatically different structure, Omega-AB provides a system for organizing the nodes into hierarchica trees that describe "slices" of the overall network.« less

  2. ABS plastic RPCs

    SciTech Connect

    Ables, E.; Bionta, R.; Olson, H.; Ott, L.; Parker, E.; Wright, D.; Wuest, C

    1996-02-01

    After investigating a number of materials, we discovered that an ABS plastic doped with a conducting polymer performs well as the resistive electrode in a narrow gap RPC (resistive plate chamber). Operating in the streamer mode, we find efficiencies of 90-96% with low noise and low strip multiplicities. We have also studied a variety of operating gases and found that a mixture containing SF{sub 6}, a non-ozone depleting gas, argon and isobutane gives good streamer mode performance, even with isobutane concentrations of 20% or less.

  3. AB 1725: A Comprehensive Analysis.

    ERIC Educational Resources Information Center

    California Community Colleges, Sacramento. Board of Governors.

    A summary and analysis is provided of California Assembly Bill (AB) 1725, a reform bill that provides new direction and support for the state's community colleges. The analysis addresses each of the eight sections of the bill: (1) mission, highlighting reforms related to mission statements, transfer core curriculum, remedial limits, articulation…

  4. Molecular parameters for weakly bound 2g(aa, ab) and {0}_{u}^{-}(ab) states of molecular iodine and dipole moment functions of transitions to these states

    NASA Astrophysics Data System (ADS)

    Baturo, V. V.; Cherepanov, I. N.; Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.

    2016-06-01

    Weakly bound valence states of 2g symmetry, correlating with the I(2 P 3/2) + I(2 P 3/2) (aa) and I(2 P 3/2) + I(2 P 1/2) (ab) dissociation limits, as well as {0}u-(ab) state, were studied using vibrationally resolved luminescence spectra corresponding to transitions from δ2u(3 P 2) and g {0}g-(3 P 1) ion-pair states, in molecular iodine, respectively, populated using a three-step three-color laser excitation scheme. Spectroscopic constants and potential energy curves of the valence states are determined for the first time. Dipole moment functions of δ2u → 2g(aa, ab) and g {0}g- → {0}u-(ab) transitions are found to exponentially decrease.

  5. AB INITIO AND CALPHAD THERMODYNAMICS OF MATERIALS

    SciTech Connect

    Turchi, P A

    2004-04-14

    Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The other way, more involved, is the assessment of ab initio thermodynamics {acute a} la CALPHAD. It will be shown how these results can be used within CALPHAD to predict the equilibrium properties of multi-component alloys.

  6. Ab initio nuclear structure theory

    NASA Astrophysics Data System (ADS)

    Negoita, Gianina Alina

    Ab initio no core methods have become major tools for understanding the properties of light nuclei based on realistic nucleon-nucleon (NN) and three-nucleon (NNN) interactions. A brief description is provided for the inter-nucleon interactions that fit two-body scattering and bound state data, as well as NNN interactions. Major new progress, including the goal of applying these interactions to solve for properties of nuclei, is limited by convergence issues. That is, with the goal of obtaining high precision solutions of the nuclear many-body Hamiltonian with no core methods (all nucleons treated on the same footing), one needs to proceed to very large basis spaces to achieve a convergence pattern suitable for extrapolation to the exact result. This thesis investigates (1) the similarity renormalization group (SRG) approach to soften the interaction, while preserving its phase shift properties, and (2) adoption of a realistic basis space using Woods-Saxon (WS) single-particle wavefunctions. Both have their advantages and limitations, discussed here. For (1), SRG was demonstrated by applying it to a realistic NN interaction, JISP16, in a harmonic oscillator (HO) representation. The degree of interaction softening achieved through a regulator parameter is examined. For (2), new results are obtained with the realistic JISP16 NN interaction in ab initio calculations of light nuclei 4He, 6He and 12C, using a WS basis optimized to minimize the ground-state energy within the truncated no core shell model. These are numerically-intensive many-body calculations. Finally, to gain insight into the potential for no core investigations of heavier nuclei, an initial investigation was obtained for the odd mass A = 47 - 49 region nuclei straddling 48Ca. The motivation for selecting these nuclei stems from the aim of preparing for nuclear double beta-decay studies of 48Ca. In these heavier systems, phenomenological additions to the realistic NN interaction determined by previous

  7. Ab initio phonon limited transport

    NASA Astrophysics Data System (ADS)

    Verstraete, Matthieu

    We revisit the thermoelectric (TE) transport properties of two champion materials, PbTe and SnSe, using fully first principles methods. In both cases the performance of the material is due to subtle combinations of structural effects, scattering, and phase space reduction. In PbTe anharmonic effects are completely opposite to the predicted quasiharmonic evolution of phonon frequencies and to frequently (and incorrectly) cited extrapolations of experiments. This stabilizes the material at high T, but also tends to enhance its thermal conductivity, in a non linear manner, above 600 Kelvin. This explains why PbTe is in practice limited to room temperature applications. SnSe has recently been shown to be the most efficient TE material in bulk form. This is mainly due to a strongly enhanced carrier concentration and electrical conductivity, after going through a phase transition from 600 to 800 K. We calculate the transport coefficients as well as the defect concentrations ab initio, showing excellent agreement with experiment, and elucidating the origin of the double phase transition as well as the new charge carriers. AH Romero, EKU Gross, MJ Verstraete, and O Hellman PRB 91, 214310 (2015) O. Hellman, IA Abrikosov, and SI Simak, PRB 84 180301 (2011)

  8. A spinor boson AB chain

    NASA Astrophysics Data System (ADS)

    Cruz Reyes, Greis Julieth; Franco, Roberto; Silva Valencia, Jereson; Universidad Santo Tomas Collaboration; Universidad Nacional de Colombia Collaboration

    Recent research is focused on superlattices arising from optical lattices, which allow a tunable environment. Experimentally bosons present transitions from superfluid to Mott insulator by changing the energy offset in the unit cell [Nat. Commun. 5:5735 (2014)]. Many studies displayed that ground state of spinless boson systems on superlattices present superfluid, Mott insulator and an additional CDW phase created by the energy shift between the sites into the unit cell [Phys. Rev. A 83, 053621 (2011)]. The first confinement methods were magnetic traps, which freezes the spin; with optical lattices the grade of freedom of spin plays an important role. We consider bosons with spin S =1 on a superlattice made by two sites with energy offset per unit cell (AB chain). The Hamiltonian that describes the system is the Bose-Hubbard model with the superlattice potential (W) and the exchange interaction (V) parameters. This model supports CDW, Mott insulator and superfluid phases. For W near to U, with V =0, Mott phase disappears, but for V increasing, a new CDW appears due to the spin interaction, while the half-integer CDW decrease. These results are widely different from spinless boson, where the CDW phases are stables.

  9. Ab inito investigation of hydrodesulferization

    SciTech Connect

    Tilson, J.L.; Marshall, C.L.; Brenner, J.R.

    1997-12-31

    We utilize MPP and vector computers to model the interaction of large sulfur-containing species bonded with hydrodesulfurization (HDS) catalysts. This work is made possible by the availability large aggregate memory, parallel computers. The ability of modern non-traditional computers to solve large-scale scientific problems has been demonstrated. This success is accomplished, in part, by access to portable low- and user-level software tools which exhibit good control over NUMA. ab initio SCF methods are used to characterize the energies of adsorption of poly-aromatic, sulfur-containing hydrocarbons onto a series of molecular-based models of MoS2. These hydrocarbon include thiophene (TP), benzothiophene (BT) and dibenzothiophene (DBT) which are representative of heavy crude feedstocks. Our work attempts to ascertain if a consistent model of adsorption onto a MoS2 surface exists and to determine how the electronic and steric configuration of each species affect their energies of interaction with the metal surface.

  10. GINGA Observations of AB Doradus

    NASA Astrophysics Data System (ADS)

    Vilhu, O.; Tsuru, T.; Collier Cameron, A.

    We report GINGA observations of the pre main sequence star AB Doradus (HD 36705), performed during 8 - 12 January, 1990. Some rotational modulation might be present. four X-ray flares were detected. Three of these events were similar to the EINSTEIN HRI-flare (Vilhu and Linsky, 1987), with decay times around 25 min. The last flare had long rise and decay times (100 min), resembling the EXOSAT flares observed by Collier Cameron et.al. (1988). The mean flare spectrum can be fitted by a thermal bremstrahlung with temperature 5.0 keV, or by a power-law model with photon index 2.2. The 3 upper limit of the Iron line equivalent width in the flare spectrum is 1 keV, weaker than predicted by thermal models. This Iron line anomaly was first discussed in the case of UX Ari by Tsuru et. al. (1989). However, normal equivalent widths can be derived from several EXOSAT spectra of active cool stars (Pallavicini and Tagliaferri, 1990). We discuss the possibility that the continuum from non-thermal electrons (producing also the microwave emission) could occasionally lower the apparent equivalent width. The mechanism works for reasonably low magnetic field strengths and electon power-law indexes. However, a large population of non-thermal electrons is needed (comparable to the thermal one). Stronger magnetic fields could explain the radio emission with less electrons, but then the non-thermal X-ray continuum remains small.

  11. The B AB AR detector

    NASA Astrophysics Data System (ADS)

    Aubert, B.; Bazan, A.; Boucham, A.; Boutigny, D.; De Bonis, I.; Favier, J.; Gaillard, J.-M.; Jeremie, A.; Karyotakis, Y.; Le Flour, T.; Lees, J. P.; Lieunard, S.; Petitpas, P.; Robbe, P.; Tisserand, V.; Zachariadou, K.; Palano, A.; Chen, G. P.; Chen, J. C.; Qi, N. D.; Rong, G.; Wang, P.; Zhu, Y. S.; Eigen, G.; Reinertsen, P. L.; Stugu, B.; Abbott, B.; Abrams, G. S.; Amerman, L.; Borgland, A. W.; Breon, A. B.; Brown, D. N.; Button-Shafer, J.; Clark, A. R.; Dardin, S.; Day, C.; Dow, S. F.; Fan, Q.; Gaponenko, I.; Gill, M. S.; Goozen, F. R.; Gowdy, S. J.; Gritsan, A.; Groysman, Y.; Hernikl, C.; Jacobsen, R. G.; Jared, R. C.; Kadel, R. W.; Kadyk, J.; Karcher, A.; Kerth, L. T.; Kipnis, I.; Kluth, S.; Kral, J. F.; Lafever, R.; LeClerc, C.; Levi, M. E.; Lewis, S. A.; Lionberger, C.; Liu, T.; Long, M.; Luo, L.; Lynch, G.; Luft, P.; Mandelli, E.; Marino, M.; Marks, K.; Matuk, C.; Meyer, A. B.; Minor, R.; Mokhtarani, A.; Momayezi, M.; Nyman, M.; Oddone, P. J.; Ohnemus, J.; Oshatz, D.; Patton, S.; Pedrali-Noy, M.; Perazzo, A.; Peters, C.; Pope, W.; Pripstein, M.; Quarrie, D. R.; Rasson, J. E.; Roe, N. A.; Romosan, A.; Ronan, M. T.; Shelkov, V. G.; Stone, R.; Strother, P. D.; Telnov, A. V.; von der Lippe, H.; Weber, T. F.; Wenzel, W. A.; Zizka, G.; Bright-Thomas, P. G.; Hawkes, C. M.; Kirk, A.; Knowles, D. J.; O'Neale, S. W.; Watson, A. T.; Watson, N. K.; Deppermann, T.; Koch, H.; Krug, J.; Kunze, M.; Lewandowski, B.; Peters, K.; Schmuecker, H.; Steinke, M.; Andress, J. C.; Barlow, N. R.; Bhimji, W.; Chevalier, N.; Clark, P. J.; Cottingham, W. N.; De Groot, N.; Dyce, N.; Foster, B.; Mass, A.; McFall, J. D.; Wallom, D.; Wilson, F. F.; Abe, K.; Hearty, C.; McKenna, J. A.; Thiessen, D.; Camanzi, B.; Harrison, T. J.; McKemey, A. K.; Tinslay, J.; Antohin, E. I.; Blinov, V. E.; Bukin, A. D.; Bukin, D. A.; Buzykaev, A. R.; Dubrovin, M. S.; Golubev, V. B.; Ivanchenko, V. N.; Kolachev, G. M.; Korol, A. A.; Kravchenko, E. A.; Mikhailov, S. F.; Onuchin, A. P.; Salnikov, A. A.; Serednyakov, S. I.; Skovpen, Yu. I.; Telnov, V. I.; Yushkov, A. N.; Booth, J.; Lankford, A. J.; Mandelkern, M.; Pier, S.; Stoker, D. P.; Zioulas, G.; Ahsan, A.; Arisaka, K.; Buchanan, C.; Chun, S.; Faccini, R.; MacFarlane, D. B.; Prell, S. A.; Rahatlou, Sh.; Raven, G.; Sharma, V.; Burke, S.; Callahan, D.; Campagnari, C.; Dahmes, B.; Hale, D.; Hart, P. A.; Kuznetsova, N.; Kyre, S.; Levy, S. L.; Long, O.; Lu, A.; May, J.; Richman, J. D.; Verkerke, W.; Witherell, M.; Yellin, S.; Beringer, J.; DeWitt, J.; Dorfan, D. E.; Eisner, A. M.; Frey, A.; Grillo, A. A.; Grothe, M.; Heusch, C. A.; Johnson, R. P.; Kroeger, W.; Lockman, W. S.; Pulliam, T.; Rowe, W.; Sadrozinski, H.; Schalk, T.; Schmitz, R. E.; Schumm, B. A.; Seiden, A.; Spencer, E. N.; Turri, M.; Walkowiak, W.; Wilder, M.; Williams, D. C.; Chen, E.; Dubois-Felsmann, G. P.; Dvoretskii, A.; Hanson, J. E.; Hitlin, D. G.; Kolomensky, Yu. G.; Metzler, S.; Oyang, J.; Porter, F. C.; Ryd, A.; Samuel, A.; Weaver, M.; Yang, S.; Zhu, R. Y.; Devmal, S.; Geld, T. L.; Jayatilleke, S.; Jayatilleke, S. M.; Mancinelli, G.; Meadows, B. T.; Sokoloff, M. D.; Bloom, P.; Broomer, B.; Erdos, E.; Fahey, S.; Ford, W. T.; Gaede, F.; van Hoek, W. C.; Johnson, D. R.; Michael, A. K.; Nauenberg, U.; Olivas, A.; Park, H.; Rankin, P.; Roy, J.; Sen, S.; Smith, J. G.; Wagner, D. L.; Blouw, J.; Harton, J. L.; Krishnamurthy, M.; Soffer, A.; Toki, W. H.; Warner, D. W.; Wilson, R. J.; Zhang, J.; Brandt, T.; Brose, J.; Dahlinger, G.; Dickopp, M.; Dubitzky, R. S.; Eckstein, P.; Futterschneider, H.; Kocian, M. L.; Krause, R.; Müller-Pfefferkorn, R.; Schubert, K. R.; Schwierz, R.; Spaan, B.; Wilden, L.; Behr, L.; Bernard, D.; Bonneaud, G. R.; Brochard, F.; Cohen-Tanugi, J.; Ferrag, S.; Fouque, G.; Gastaldi, F.; Matricon, P.; Mora de Freitas, P.; Renard, C.; Roussot, E.; T'Jampens, S.; Thiebaux, C.; Vasileiadis, G.; Verderi, M.; Anjomshoaa, A.; Bernet, R.; Di Lodovico, F.; Muheim, F.; Playfer, S.; Swain, J. E.; Falbo, M.; Bozzi, C.; Dittongo, S.; Folegani, M.; Piemontese, L.; Ramusino, A. C.; Treadwell, E.; Anulli, F.; Baldini-Ferroli, R.; Calcaterra, A.; de Sangro, R.; Falciai, D.; Finocchiaro, G.; Patteri, P.; Peruzzi, I. M.; Piccolo, M.; Xie, Y.; Zallo, A.; Bagnasco, S.; Buzzo, A.; Contri, R.; Crosetti, G.; Fabbricatore, P.; Farinon, S.; Lo Vetere, M.; Macri, M.; Minutoli, S.; Monge, M. R.; Musenich, R.; Pallavicini, M.; Parodi, R.; Passaggio, S.; Pastore, F. C.; Patrignani, C.; Pia, M. G.; Priano, C.; Robutti, E.; Santroni, A.; Bartoldus, R.; Dignan, T.; Hamilton, R.; Mallik, U.; Cochran, J.; Crawley, H. B.; Fischer, P. A.; Lamsa, J.; McKay, R.; Meyer, W. T.; Rosenberg, E. I.; Albert, J. N.; Beigbeder, C.; Benkebil, M.; Breton, D.; Cizeron, R.; Du, S.; Grosdidier, G.; Hast, C.; Höcker, A.; Lacker, H. M.; LePeltier, V.; Lutz, A. M.

    2002-02-01

    B AB AR, the detector for the SLAC PEP-II asymmetric e +e - B Factory operating at the ϒ(4 S) resonance, was designed to allow comprehensive studies of CP-violation in B-meson decays. Charged particle tracks are measured in a multi-layer silicon vertex tracker surrounded by a cylindrical wire drift chamber. Electromagnetic showers from electrons and photons are detected in an array of CsI crystals located just inside the solenoidal coil of a superconducting magnet. Muons and neutral hadrons are identified by arrays of resistive plate chambers inserted into gaps in the steel flux return of the magnet. Charged hadrons are identified by d E/d x measurements in the tracking detectors and by a ring-imaging Cherenkov detector surrounding the drift chamber. The trigger, data acquisition and data-monitoring systems, VME- and network-based, are controlled by custom-designed online software. Details of the layout and performance of the detector components and their associated electronics and software are presented.

  12. Collective rotation from ab initio theory

    NASA Astrophysics Data System (ADS)

    Caprio, M. A.; Maris, P.; Vary, J. P.; Smith, R.

    2015-08-01

    Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments and electromagnetic transitions. In this review, NCCI calculations of 7-9Be are used to illustrate and explore ab initio rotational structure, and the resulting predictions for rotational band properties are compared with experiment. We highlight the robustness of ab initio rotational predictions across different choices for the internucleon interaction.

  13. Ab Initio Study of Polonium

    SciTech Connect

    Zabidi, Noriza Ahmad; Kassim, Hasan Abu; Shrivastava, Keshav N.

    2008-05-20

    Polonium is the only element with a simple cubic (sc) crystal structure. Atoms in solid polonium sit at the corners of a simple cubic unit cell and no where else. Polonium has a valence electron configuration 6s{sup 2}6p{sup 4} (Z = 84). The low temperature {alpha}-phase transforms into the rhombohedral (trigonal) {beta} structure at {approx}348 K. The sc {alpha}-Po unit cell constant is a = 3.345 A. The beta form of polonium ({beta}-Po) has the lattice parameters, a{sub R} = 3.359 A and a rhombohedral angle 98 deg. 13'. We have performed an ab initio electronic structure calculation by using the density functional theory. We have performed the calculation with and without spin-orbit (SO) coupling by using both the LDA and the GGA for the exchange-correlations. The k-points in a simple cubic BZ are determined by R (0.5, 0.5, 0.5), {gamma} (0, 0, 0), X (0.5, 0, 0), M (0.5, 0.5, 0) and {gamma} (0, 0, 0). Other directions of k-points are {gamma} (0, 0, 0), X (0.5, 0, 0), R (0.5, 0.5, 0.5) and {gamma} (0, 0, 0). The SO splittings of p states at the {gamma} point in the GGA+SO scheme for {alpha}-Po are 0.04 eV and 0.02 eV while for the {beta}-Po these are 0.03 eV and 0.97 eV. We have also calculated the vibrational spectra for the unit cells in both the structures. We find that exchanging of a Po atom by Pb atom produces several more bands and destabilizes the {beta} phase.

  14. Ab initio investigation of light-induced relativistic spin-flip effects in magneto-optics

    NASA Astrophysics Data System (ADS)

    Mondal, Ritwik; Berritta, Marco; Carva, Karel; Oppeneer, Peter M.

    2015-05-01

    Excitation of a metallic ferromagnet such as Ni with an intensive femtosecond laser pulse causes an ultrafast demagnetization within approximately 300 fs. It was proposed that the ultrafast demagnetization measured in femtosecond magneto-optical experiments could be due to relativistic light-induced processes. We perform an ab initio investigation of the influence of relativistic effects on the magneto-optical response of Ni. To this end, first, we develop a response theory formulation of the additional appearing ultrarelativistic terms in the Foldy-Wouthuysen transformed Dirac Hamiltonian due to the electromagnetic field, and second, we compute the influence of relativistic light-induced spin-flip transitions on the magneto-optics. Our ab initio calculations of relativistic spin-flip optical excitations predict that these can give only a very small contribution (≤0.1 %) to the laser-induced magnetization change in Ni.

  15. Preliminary clinical results with the ISL laser

    NASA Astrophysics Data System (ADS)

    Hoppeler, Thomas; Gloor, Balder

    1992-08-01

    The ISL laser (Intelligent Surgical Lasers, Inc.), a Nd:YLF picosecond pulse laser, is currently being used under investigational device exemption to perform microsurgery of the anterior segment of the eye. At different study sites procedures for cataract fragmentation and iridotomy, as well as for posterior capsulotomy after cataract surgery, are under evaluation. Other potential applications include: sclerostomy ab interno, the cutting of membranes in the anterior and posterior segment of the eye; corneal incisions; and corneal intrastromal effects. We discuss various clinically relevant aspects of the use of this picosecond laser. An overview of different computer controlled laser patterns is given.

  16. Ab interno trabeculectomy: patient selection and perspectives.

    PubMed

    Vinod, Kateki; Gedde, Steven J

    2016-01-01

    Ab interno trabeculectomy is one among several recently introduced minimally invasive glaucoma surgeries that avoid a conjunctival incision and full-thickness sclerostomy involved in traditional glaucoma surgery. Ablation of the trabecular meshwork and inner wall of Schlemm's canal is performed in an arcuate fashion via a clear corneal incision, alone or in combination with phacoemulsification cataract surgery. Intraocular pressure reduction following ab interno trabeculectomy is limited by resistance in distal outflow pathways and generally stabilizes in the mid-to-high teens. Relief of medication burden has been demonstrated by some studies. A very low rate of complications, most commonly transient hyphema and intraocular pressure elevations in the immediate postoperative period, have been reported. However, available data are derived from small retrospective and prospective case series. Randomized, controlled trials are needed to better elucidate the potential merits of ab interno trabeculectomy in the combined setting versus phacoemulsification cataract surgery alone and to compare it with other minimally invasive glaucoma surgeries. PMID:27574396

  17. MELCOR 1.8.2 assessment: Aerosol experiments ABCOVE AB5, AB6, AB7, and LACE LA2

    SciTech Connect

    Souto, F.J.; Haskin, F.E.; Kmetyk, L.N.

    1994-10-01

    The MELCOR computer code has been used to model four of the large-scale aerosol behavior experiments conducted in the Containment System Test Facility (CSTF) vessel. Tests AB5, AB6 and AB7 of the ABCOVE program simulate the dry aerosol conditions during a hypothetical severe accident in an LMFBR. Test LA2 of the LACE program simulates aerosol behavior in a condensing steam environment during a postulated severe accident in an LWR with failure to isolate the containment. The comparison of code results to experimental data show that MELCOR is able to correctly predict most of the thermal-hydraulic results in the four tests. MELCOR predicts reasonably well the dry aerosol behavior of the ABCOVE tests, but significant disagreements are found in the aerosol behavior modelling for the LA2 experiment. These results tend to support some of the concerns about the MELCOR modelling of steam condensation onto aerosols expressed in previous works. During these analyses, a limitation in the MELCOR input was detected for the specification of the aerosol parameters for more than one component. A Latin Hypercube Sampling (LHS) sensitivity study of the aerosol dynamic constants is presented for test AB6. The study shows the importance of the aerosol shape factors in the aerosol deposition behavior, and reveals that MELCOR input/output processing is highly labor intensive for uncertainty and sensitivity analyses based on LHS.

  18. Characterization of mAb dimers reveals predominant dimer forms common in therapeutic mAbs.

    PubMed

    Plath, Friederike; Ringler, Philippe; Graff-Meyer, Alexandra; Stahlberg, Henning; Lauer, Matthias E; Rufer, Arne C; Graewert, Melissa A; Svergun, Dmitri; Gellermann, Gerald; Finkler, Christof; Stracke, Jan O; Koulov, Atanas; Schnaible, Volker

    2016-07-01

    The formation of undesired high molecular weight species such as dimers is an important quality attribute for therapeutic monoclonal antibody formulations. Therefore, the thorough understanding of mAb dimerization and the detailed characterization mAb dimers is of great interest for future pharmaceutical development of therapeutic antibodies. In this work, we focused on the analyses of different mAb dimers regarding size, surface properties, chemical identity, overall structure and localization of possible dimerization sites. Dimer fractions of different mAbs were isolated to a satisfactory purity from bulk material and revealed 2 predominant overall structures, namely elongated and compact dimer forms. The elongated dimers displayed one dimerization site involving the tip of the Fab domain. Depending on the stress applied, these elongated dimers are connected either covalently or non-covalently. In contrast, the compact dimers exhibited non-covalent association. Several interaction points were detected for the compact dimers involving the hinge region or the base of the Fab domain. These results indicate that mAb dimer fractions are rather complex and may contain more than one kind of dimer. Nevertheless, the overall appearance of mAb dimers suggests the existence of 2 predominant dimeric structures, elongated and compact, which are commonly present in preparations of therapeutic mAbs. PMID:27031922

  19. On the Strain Rate Sensitivity of Abs and Abs Plus Fused Deposition Modeling Parts

    NASA Astrophysics Data System (ADS)

    Vairis, A.; Petousis, M.; Vidakis, N.; Savvakis, K.

    2016-06-01

    In this work the effect of strain rate on the tensile strength of fused deposition modeling parts built with Acrylonitrile-butadiene-styrene (ABS) and ABS plus material is presented. ASTM D638-02a specimens were built with ABS and ABS plus and they were tested on a Schenck Trebel Co. tensile test machine at three different test speeds, equal, lower, and higher to the test speed required by the ASTM D638-02a standard. The experimental tensile strength results were compared and evaluated. The fracture surfaces of selected specimens were examined with a scanning electron microscope, to determine failure mode of the filament strands. It was found that, as the test speed increases, specimens develop higher tensile strength and have higher elastic modulus. Specimens tested in the highest speed of the experiment had on average about 10% higher elastic modulus and developed on average about 11% higher tensile strength.

  20. Rapid digestion of Cry34Ab1 and Cry35Ab1 in simulated gastric fluid.

    PubMed

    Herman, Rod A; Schafer, Barry W; Korjagin, Valerie A; Ernest, April D

    2003-11-01

    Two genes were identified in Bacillus thuringiensis Berliner (Bt) that code for the proteins that comprise a Cry34Ab1/Cry35Ab1 binary insecticidal crystal protein. Maize, Zea mays L., plants have been transformed to express the Cry34Ab1/Cry35Ab1 proteins, and as a result, these plants are resistant to attack by western corn rootworm, Diabrotica virgifera virgifera LeConte, a major pest in the Midwestern corn-growing area of the U.S.A. As part of the safety assessment for the proteins, digestibility studies were conducted. Digestion experiments with both proteins demonstrated rapid degradation in simulated gastric fluid, comparable to other registered plant-incorporated protectants. Quantitative and qualitative approaches for determining digestibility are illustrated. PMID:14582981

  1. Laser Technology.

    ERIC Educational Resources Information Center

    Gauger, Robert

    1993-01-01

    Describes lasers and indicates that learning about laser technology and creating laser technology activities are among the teacher enhancement processes needed to strengthen technology education. (JOW)

  2. Ab initio theory for ultrafast magnetization dynamics with a dynamic band structure

    NASA Astrophysics Data System (ADS)

    Mueller, B. Y.; Haag, M.; Fähnle, M.

    2016-09-01

    Laser-induced modifications of magnetic materials on very small spatial dimensions and ultrashort timescales are a promising field for novel storage and spintronic devices. Therefore, the contribution of electron-electron spin-flip scattering to the ultrafast demagnetization of ferromagnets after an ultrashort laser excitation is investigated. In this work, the dynamical change of the band structure resulting from the change of the magnetization in time is taken into account on an ab initio level. We find a large influence of the dynamical band structure on the magnetization dynamics and we illustrate the thermalization and relaxation process after laser irradiation. Treating the dynamical band structure yields a demagnetization comparable to the experimental one.

  3. Ab initio infrared and Raman spectra

    NASA Astrophysics Data System (ADS)

    Fredkin, Donald R.; Komornicki, Andrew; White, Steven R.; Wilson, Kent R.

    1983-06-01

    We discuss several ways in which molecular absorption and scattering spectra can be computed ab initio, from the fundamental constants of nature. These methods can be divided into two general categories. In the first, or sequential, type of approach, one first solves the electronic part of the Schrödinger equation in the Born-Oppenheimer approximation, mapping out the potential energy, dipole moment vector (for infrared absorption) and polarizability tensor (for Raman scattering) as functions of nuclear coordinates. Having completed the electronic part of the calculation, one then solves the nuclear part of the problem either classically or quantum mechanically. As an example of the sequential ab initio approach, the infrared and Raman rotational and vibrational-rotational spectral band contours for the water molecule are computed in the simplest rigid rotor, normal mode approximation. Quantum techniques are used to calculate the necessary potential energy, dipole moment, and polarizability information at the equilibrium geometry. A new quick, accurate, and easy to program classical technique involving no reference to Euler angles or special functions is developed to compute the infrared and Raman band contours for any rigid rotor, including asymmetric tops. A second, or simultaneous, type of ab initio approach is suggested for large systems, particularly those for which normal mode analysis is inappropriate, such as liquids, clusters, or floppy molecules. Then the curse of dimensionality prevents mapping out in advance the complete potential, dipole moment, and polarizability functions over the whole space of nuclear positions of all atoms, and a solution in which the electronic and nuclear parts of the Born-Oppenheimer approximation are simultaneously solved is needed. A quantum force classical trajectory (QFCT) molecular dynamic method, based on linear response theory, is described, in which the forces, dipole moment, and polarizability are computed quantum

  4. Hybrid Laser-Arc Welding Tanks Steels

    NASA Astrophysics Data System (ADS)

    Turichin, G.; Tsibulskiy, I.; Kuznetsov, M.; Akhmetov, A.; Klimova-Korsmik, O.

    2016-04-01

    The results investigate hybrid laser-arc welding of high strength steels using design responsible metallic construction and the highest strength body of vehicles. Welds from modern high strength steels grade Hardox 400, Hardox 450, Armox 600T and AB were created. High power fiber laser LS-15 with output 15 kW and arc rectifier VDU - 1500 DC were used in the experiment. Results of the metallographic research and mechanical tests are presented.

  5. Understanding lasers

    SciTech Connect

    Gibilisco, S.

    1989-01-01

    Covering all different types of laser applications-Gibilisco offers an overview of this fascinating phenomenon of light. Here he describes what lasers are and how they work and examines in detail the different kinds of lasers in use today. Topics of particular interest include: the way lasers work; the different kinds of lasers; infrared, ultraviolet and x-ray lasers; use of lasers in industry and manufacturing; use of lasers for long-distance communications; fiberoptic communications; the way laser shows work; the reality of Star Wars; lasers in surgical and medical applications; and holography and the future of laser technology.

  6. Collective rotation from ab initio theory

    NASA Astrophysics Data System (ADS)

    Caprio, Mark A.; Maris, Pieter; Vary, James P.

    2015-10-01

    The challenge of ab initio nuclear theory is to quantitatively predict the complex and highly-correlated behavior of the nuclear many-body system, starting from the underlying internucleon interactions. We may now seek to understand the wealth of nuclear collective phenomena through ab initio approaches. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments, and electromagnetic transitions. In this talk, the intrinsic structure of these bands is discussed, and the predicted rotational bands are compared to experiment. Supported by the US DOE under Award Nos. DE-FG02-95ER-40934, DESC0008485 (SciDAC/NUCLEI), and DE-FG02-87ER40371 and the US NSF under Award No. 0904782. Computational resources provided by NERSC (US DOE Contract No. DE-AC02-05CH11231).

  7. Ab initio infrared and Raman spectra

    NASA Technical Reports Server (NTRS)

    Fredkin, D. R.; White, S. R.; Wilson, K. R.; Komornicki, A.

    1983-01-01

    It is pointed out that with increased computer power and improved computational techniques, such as the gradients developed in recent years, it is becoming practical to compute spectra ab initio, from the fundamental constants of nature, for systems of increasing complexity. The present investigation has the objective to explore several possible ab initio approaches to spectra, giving particular attention to infrared and nonresonance Raman. Two approaches are discussed. The sequential approach, in which first the electronic part and then later the nuclear part of the Born-Oppenheimer approximation is solved, is appropriate for small systems. The simultaneous approach, in which the electronic and nuclear parts are solved at the same time, is more appropriate for many-atom systems. A review of the newer quantum gradient techniques is provided, and the infrared and Raman spectral band contours for the water molecule are computed.

  8. Interaction of vermiculite with Katamin AB

    SciTech Connect

    Veksler, V.I.; Makashev, Yu.A.; Mikhailova, V.N.; Aleksandrova, E.M.; Vinogradova, I.A.

    1986-12-10

    Vermiculite can interact with quaternary ammonium salts to form organmineral compounds in the ion-exchange adsorption of these salts from waste water. This paper investigates this interaction between vermiculite and Katamin AB, a commercial cationic surfactant consisting of an aqueous solution of alkylbenyldimethylammonium chloride homologs. It is shown that ion exchange and molecular sorption occur simultaneously during the interaction and that vermiculite is a highly effective adsorbent in process water purification.

  9. Ab initio vel ex eventu. II

    NASA Astrophysics Data System (ADS)

    Thiessen, P. A.; Treder, H.-J.

    Jedes initium wird durch experimenta crucis zum eventus. Jedes theoretisch interpretierbare ex-eventu-Resultat führt auf ein neues Initium. Gerade dies ist die gemeinsame Aussage von Atomistik, Quantenmechanik und Relativitätstheorie.Translated AbstractAb initio vel ex eventu. IIEvery initium becomes an eventus by experimenta crucis. Every theoretically interpretable ex-eventu result leads to a new initium. Right this is the joint assertion of atomism, quantum mechanics, and relativity.

  10. Photonic Molecule Lasers Revisited

    NASA Astrophysics Data System (ADS)

    Gagnon, Denis; Dumont, Joey; Déziel, Jean-Luc; Dubé, Louis J.

    2014-05-01

    Photonic molecules (PMs) formed by coupling two or more optical resonators are ideal candidates for the fabrication of integrated microlasers, photonic molecule lasers. Whereas most calculations on PM lasers have been based on cold-cavity (passive) modes, i.e. quasi-bound states, a recently formulated steady-state ab initio laser theory (SALT) offers the possibility to take into account the spectral properties of the underlying gain transition, its position and linewidth, as well as incorporating an arbitrary pump profile. We will combine two theoretical approaches to characterize the lasing properties of PM lasers: for two-dimensional systems, the generalized Lorenz-Mie theory will obtain the resonant modes of the coupled molecules in an active medium described by SALT. Not only is then the theoretical description more complete, the use of an active medium provides additional parameters to control, engineer and harness the lasing properties of PM lasers for ultra-low threshold and directional single-mode emission. We will extend our recent study and present new results for a number of promising geometries. The authors acknowledge financial support from NSERC (Canada) and the CERC in Photonic Innovations of Y. Messaddeq.

  11. Ab initio Bogoliubov coupled cluster theory

    NASA Astrophysics Data System (ADS)

    Signoracci, Angelo; Hagen, Gaute; Duguet, Thomas

    2014-09-01

    Coupled cluster (CC) theory has become a standard method in nuclear theory for realistic ab initio calculations of medium mass nuclei, but remains limited by its requirement of a Slater determinant reference state which reasonably approximates the nuclear system of interest. Extensions of the method, such as equation-of-motion CC, permit the calculation of nuclei with one or two nucleons added or removed from a doubly magic core, yet still only a few dozen nuclei are accessible with modern computational restrictions. In order to extend the applicability of ab initio methods to open-shell systems, the superfluid nature of nuclei must be taken into account. By utilizing Bogoliubov algebra and employing spontaneous symmetry breaking with respect to particle number conservation, superfluid systems can be treated by a single reference state. An ab initio theory to include correlations on top of a Bogoliubov reference state has been developed in the guise of standard CC theory. The formalism and first results of this Bogoliubov coupled cluster theory will be presented to demonstrate the applicability of the method.

  12. Ab interno trabeculectomy: patient selection and perspectives

    PubMed Central

    Vinod, Kateki; Gedde, Steven J

    2016-01-01

    Ab interno trabeculectomy is one among several recently introduced minimally invasive glaucoma surgeries that avoid a conjunctival incision and full-thickness sclerostomy involved in traditional glaucoma surgery. Ablation of the trabecular meshwork and inner wall of Schlemm’s canal is performed in an arcuate fashion via a clear corneal incision, alone or in combination with phacoemulsification cataract surgery. Intraocular pressure reduction following ab interno trabeculectomy is limited by resistance in distal outflow pathways and generally stabilizes in the mid-to-high teens. Relief of medication burden has been demonstrated by some studies. A very low rate of complications, most commonly transient hyphema and intraocular pressure elevations in the immediate postoperative period, have been reported. However, available data are derived from small retrospective and prospective case series. Randomized, controlled trials are needed to better elucidate the potential merits of ab interno trabeculectomy in the combined setting versus phacoemulsification cataract surgery alone and to compare it with other minimally invasive glaucoma surgeries. PMID:27574396

  13. Ab-inition melting curve of titanium

    NASA Astrophysics Data System (ADS)

    Stutzmann, Vincent; Bouchet, Johann; Bottin, Francois

    2014-03-01

    Thermodynamical properties of titanium are of great interest for aerospace and aviation industries and many studies are done in order to understand its behaviour under pressure (P) and temperature (T) : phase transitions at low T, melting curve at high T and P. In this work we compute the first ab-initio melting curve of titanium. This one is obtained with the Abinit package using DFT, in the GGA approximation, and in the framework of the projector augmented wave method (PAW). At first, we perform ground state calculations and study the five allotropic phases of titanium. Two PAW atomic data are generated with two different cutoff radius. The larger one gives results near previews ab-initio calculations, whereas the smaller one gives results near all electron calculation. Using the second PAW atomic data and performing ab-initio molecular dynamic simulations, we then compute the melting curve of titanium with three different methods. Results show relevance of our calculations, but also discrepencies with experimental data.

  14. Undoing Gender Through Legislation and Schooling: the Case of AB 537 and AB 394 IN California, USA

    NASA Astrophysics Data System (ADS)

    Knotts, Greg

    2009-11-01

    This article investigates California laws AB 537: The Student Safety and Violence Prevention Act of 2000, and the recently enacted AB 394: Safe Place to Learn Act. Both demand that gender identity and sexual orientation be added to the lexicon of anti-harassment protection in public education. However, despite these progressive measures, schools have an unconscious acceptance of heteronormativity and gendered norms, which undermines both the spirit and language of these laws. This paper examines how California schools can both change standard practices and realise the transformative social change that laws like AB 537 and AB 394 can instigate. I assert that the systemic implementation of these laws, through the adoption, enforcement and evaluation of existing AB 537 Task Force Recommendations, is necessary for their success. My second assertion is that AB 537 and AB 394 have the potential to change and reconstitute gender-based and heteronormative standards at school sites.

  15. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of...

  16. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of...

  17. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of...

  18. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of...

  19. Ab initio melting curve of osmium

    NASA Astrophysics Data System (ADS)

    Burakovsky, L.; Burakovsky, N.; Preston, D. L.

    2015-11-01

    The melting curve of osmium up to a pressure P of 500 GPa is obtained from an extensive suite of ab initio quantum molecular dynamics (QMD) simulations using the Z method. The ab initio P =0 melting point of Os is 3370 ±75 K; this range encompasses all of the available data in the literature and corroborates the conclusion of J. W. Arblaster [Platinum Metals Rev. 49, 166 (2005)], 10.1595/147106705X70264 that the melting temperature of pure Os is 3400 ±50 K and that the 3300 K typically quoted in the literature is the melting point of impure Os. The T =0 equation of state (EOS) of Os and the P dependence of the optimized c /a ratio for the hexagonal unit cell, both to pressures ˜900 GPa, are obtained in the ab initio approach as validation of its use. Although excellent agreement with the available experimental data (P ≲80 GPa) is found, it is the third-order Birch-Murnaghan EOS with B0'=5 rather than the more widely accepted B0'=4 that describes the QMD data to higher pressures, in agreement with the more recent experimental EOS by Godwal et al. The theoretical melting curve of Os obtained earlier by Joshi et al. is shown to be inconsistent with our QMD results, and the possible reason for this discrepancy is suggested. Regularities in the melting curves of Os and five other third-row transition metals (Ta, W, Re, Pt, Au) could be used to estimate the currently unknown melting curves of Hf and Ir.

  20. New challenges to medicare beneficiary access to mAbs

    PubMed Central

    Wilson, Andrew

    2009-01-01

    Precision binding of monoclonal antibodies (mAbs) to biological targets, their relative clinical success, and expansion of indications following initial approval, are distinctive clinical features. The relatively high cost of mAbs, together with the absence of a regulatory pathway to generics, stand out as distinctive economic features. Based on both literature review and primary data collection we enumerated mAb original approvals, supplemental indications and off-label uses, assessed payer formulary management of mAbs, and determined new challenges to Medicare beneficiary access to mAbs. We found that the FDA has approved 22 mAbs and 30 supplemental indications pertaining to the originally approved mAbs. In addition, there are 46 off-label use citations in officially recognized pharmaceutical compendia. Across Part B carriers and Part D plans, we found considerable variation in terms of coverage and conditions of reimbursement related to on- and off-label uses of mAbs. Our results point to four major challenges facing mAb developers, health care providers, Medicare beneficiaries, payers and policymakers. These include administrative price controls, coverage variation, projected shift from physician- to self-administered mAbs, and comparative effectiveness. We suggest more systematic use of “coverage with evidence development” as a means of optimally addressing these challenges. PMID:20046575

  1. Ab initio quantum chemistry: Methodology and applications

    PubMed Central

    Friesner, Richard A.

    2005-01-01

    This Perspective provides an overview of state-of-the-art ab initio quantum chemical methodology and applications. The methods that are discussed include coupled cluster theory, localized second-order Moller–Plesset perturbation theory, multireference perturbation approaches, and density functional theory. The accuracy of each approach for key chemical properties is summarized, and the computational performance is analyzed, emphasizing significant advances in algorithms and implementation over the past decade. Incorporation of a condensed-phase environment by means of mixed quantum mechanical/molecular mechanics or self-consistent reaction field techniques, is presented. A wide range of illustrative applications, focusing on materials science and biology, are discussed briefly. PMID:15870212

  2. Testing Distributed ABS System with Fault Injection

    NASA Astrophysics Data System (ADS)

    Trawczyński, Dawid; Sosnowski, Janusz; Gawkowski, Piotr

    The paper deals with the problem of adapting software implemented fault injection technique (SWIFI) to evaluate dependability of reactive microcontroller systems. We present an original methodology of disturbing controller operation and analyzing fault effects taking into account reactions of the controlled object and the impact of the system environment. Faults can be injected randomly (in space and time) or targeted at the most sensitive elements of the controller to check it at high stresses. This approach allows identifying rarely encountered problems, usually missed in classical approaches. The developed methodology has been used successfully to verify dependability of ABS system. Experimental results are commented in the paper.

  3. Ab initio non-relativistic spin dynamics

    SciTech Connect

    Ding, Feizhi; Goings, Joshua J.; Li, Xiaosong; Frisch, Michael J.

    2014-12-07

    Many magnetic materials do not conform to the (anti-)ferromagnetic paradigm where all electronic spins are aligned to a global magnetization axis. Unfortunately, most electronic structure methods cannot describe such materials with noncollinear electron spin on account of formally requiring spin alignment. To overcome this limitation, it is necessary to generalize electronic structure methods and allow each electron spin to rotate freely. Here, we report the development of an ab initio time-dependent non-relativistic two-component spinor (TDN2C), which is a generalization of the time-dependent Hartree-Fock equations. Propagating the TDN2C equations in the time domain allows for the first-principles description of spin dynamics. A numerical tool based on the Hirshfeld partitioning scheme is developed to analyze the time-dependent spin magnetization. In this work, we also introduce the coupling between electron spin and a homogenous magnetic field into the TDN2C framework to simulate the response of the electronic spin degrees of freedom to an external magnetic field. This is illustrated for several model systems, including the spin-frustrated Li{sub 3} molecule. Exact agreement is found between numerical and analytic results for Larmor precession of hydrogen and lithium atoms. The TDN2C method paves the way for the ab initio description of molecular spin transport and spintronics in the time domain.

  4. Ab initio non-relativistic spin dynamics

    NASA Astrophysics Data System (ADS)

    Ding, Feizhi; Goings, Joshua J.; Frisch, Michael J.; Li, Xiaosong

    2014-12-01

    Many magnetic materials do not conform to the (anti-)ferromagnetic paradigm where all electronic spins are aligned to a global magnetization axis. Unfortunately, most electronic structure methods cannot describe such materials with noncollinear electron spin on account of formally requiring spin alignment. To overcome this limitation, it is necessary to generalize electronic structure methods and allow each electron spin to rotate freely. Here, we report the development of an ab initio time-dependent non-relativistic two-component spinor (TDN2C), which is a generalization of the time-dependent Hartree-Fock equations. Propagating the TDN2C equations in the time domain allows for the first-principles description of spin dynamics. A numerical tool based on the Hirshfeld partitioning scheme is developed to analyze the time-dependent spin magnetization. In this work, we also introduce the coupling between electron spin and a homogenous magnetic field into the TDN2C framework to simulate the response of the electronic spin degrees of freedom to an external magnetic field. This is illustrated for several model systems, including the spin-frustrated Li3 molecule. Exact agreement is found between numerical and analytic results for Larmor precession of hydrogen and lithium atoms. The TDN2C method paves the way for the ab initio description of molecular spin transport and spintronics in the time domain.

  5. Quantum phases of AB 2 fermionic chains

    NASA Astrophysics Data System (ADS)

    Murcia-Correa, L. S.; Franco, R.; Silva-Valencia, J.

    2016-02-01

    A fermionic chain is a one-dimensional system with fermions that interact locally and can jump between sites in the lattice, in particular an AB n chain type, where A and B are sites that exhibit a difference in energy level of Δ and site B is repeated n-times, such that the unit cell has n +1 sites. A limit case of this model, called the ionic Hubbard model (n = 1), has been widely studied due to its interesting physics and applications. In this paper, we study the ground state of an AB 2 chain, which describes the material R 4[Pt 2(P 2O5H2)4X] · nH 2 O. Specifically, we consider a filling with two electrons per unit cell, and using the density matrix renormalization group method we found that the system exhibits the band insulator and Mott correlated insulator phases, as well as an intermediate phase between them. For couplings of Δ = 2,10 and 20, we estimate the critical points that separate these phases through the structure factor and the energy gap in the sector of charge and spin, finding that the position of the critical point rises as a function of Δ.

  6. Longitudinal wheel slip during ABS braking

    NASA Astrophysics Data System (ADS)

    Hartikainen, Lassi; Petry, Frank; Westermann, Stephan

    2015-02-01

    Anti-lock braking system (ABS) braking tests with two subcompact passenger cars were performed on dry and wet asphalt, as well as on snow and ice surfaces. The operating conditions of the tyres in terms of wheel slip were evaluated using histograms of the wheel slip data. The results showed different average slip levels for different road surfaces. It was also found that changes in the tyre tread stiffness affected the slip operating range through a modification of the slip value at which the maximum longitudinal force is achieved. Variation of the tyre footprint length through modifications in the inflation pressure affected the slip operating range as well. Differences in the slip distribution between vehicles with different brake controllers were also observed. The changes in slip operating range in turn modified the relative local sliding speeds between the tyre and the road. The results highlight the importance of the ABS controller's ability to adapt to changing slip-force characteristics of tyres and provide estimates of the magnitude of the effects of different tyre and road operating conditions.

  7. Ab Initio Neutron Drops with Chiral Hamiltonians

    NASA Astrophysics Data System (ADS)

    Potter, Hugh; Maris, Pieter; Vary, James

    2015-04-01

    Ab initio calculations for neutron drops are of interest for insights into neutron-rich nuclei and neutron star matter, and for examining the neutron-only sector of nucleon-nucleon and 3-nucleon interactions. I present ab initio results calculated using the no-core shell model with 2- and 3-body chiral Hamiltonians for neutron drops up to 20 neutrons confined in a 10 MeV harmonic trap. I discuss ground state energies, internal energies, radii, and evidence for pairing. In addition, excitation energies can be used to investigate the spin-orbit splittings in the p-shell and sd -shell. Prior Green's Function Monte Carlo calculations using the Argonne v8' potential with added 3-nucleon forces serve as a comparison. Supported by DOE Grants DESC0008485 (SciDAC/NUCLEI), DE-FG02-87ER40371, and NSF Grant 0904782; computational resources provided by the Oak Ridge Leadership Computing Facility (DOE Office of Science Contract DE-AC05-00OR22725) under an INCITE award.

  8. Change in inertial confinement fusion implosions upon using an ab initio multiphase DT equation of state.

    PubMed

    Caillabet, L; Canaud, B; Salin, G; Mazevet, S; Loubeyre, P

    2011-09-01

    Improving the description of the equation of state (EOS) of deuterium-tritium (DT) has recently been shown to change significantly the gain of an inertial confinement fusion target [S. X. Hu et al., Phys. Rev. Lett. 104, 235003 (2010)]. Here we use an advanced multiphase EOS, based on ab initio calculations, to perform a full optimization of the laser pulse shape with hydrodynamic simulations starting from 19 K in DT ice. The thermonuclear gain is shown to be a robust estimate over possible uncertainties of the EOS. Two different target designs are discussed, for shock ignition and self-ignition. In the first case, the areal density and thermonuclear energy can be recovered by slightly increasing the laser energy. In the second case, a lower in-flight adiabat is needed, leading to a significant delay (3 ns) in the shock timing of the implosion. PMID:22026681

  9. Ab initio determination of the instability growth rate of warm dense beryllium-deuterium interface

    NASA Astrophysics Data System (ADS)

    Wang, Cong; Li, Zi; Li, DaFang; Zhang, Ping

    2015-10-01

    Accurate knowledge about the interfacial unstable growth is of great importance in inertial confinement fusion. During implosions, the deuterium-tritium capsule is driven by laser beams or X-rays to access the strongly coupled and partially degenerated warm dense matter regime. At this stage, the effects of dissipative processes, such as diffusion and viscosity, have significant impact on the instability growth rates. Here, we present ab initio molecular dynamics simulations to determine the equations of state and the transport coefficients. Several models are used to estimate the reduction in the growth rate dispersion curves of Rayleigh-Taylor and Richtmyer-Meshkov instabilities with considering the presence of these dissipative effects. We show that these instability growth rates are effectively reduced when considering diffusion. The findings provide significant insights into the microscopic mechanism of the instability growth at the ablator-fuel interface and will refine the models used in the laser-driven hydrodynamic instability experiments.

  10. Ab initio determination of the instability growth rate of warm dense beryllium-deuterium interface

    SciTech Connect

    Wang, Cong; Zhang, Ping; Li, Zi; Li, DaFang

    2015-10-15

    Accurate knowledge about the interfacial unstable growth is of great importance in inertial confinement fusion. During implosions, the deuterium-tritium capsule is driven by laser beams or X-rays to access the strongly coupled and partially degenerated warm dense matter regime. At this stage, the effects of dissipative processes, such as diffusion and viscosity, have significant impact on the instability growth rates. Here, we present ab initio molecular dynamics simulations to determine the equations of state and the transport coefficients. Several models are used to estimate the reduction in the growth rate dispersion curves of Rayleigh-Taylor and Richtmyer-Meshkov instabilities with considering the presence of these dissipative effects. We show that these instability growth rates are effectively reduced when considering diffusion. The findings provide significant insights into the microscopic mechanism of the instability growth at the ablator-fuel interface and will refine the models used in the laser-driven hydrodynamic instability experiments.

  11. Dissipation of alignment in CO2 gas: A comparison between ab initio predictions and experiments

    NASA Astrophysics Data System (ADS)

    Hartmann, J.-M.; Boulet, C.; Vieillard, T.; Chaussard, F.; Billard, F.; Faucher, O.; Lavorel, B.

    2013-07-01

    We present comparisons between measurements and ab initio calculations of the dissipation of the nonadiabatic laser-induced alignment in pure CO2 and CO2-He gas mixtures. The experiments were made for pressures between 2 and 20 bars at 295 K by using short non-resonant linearly polarized laser pulses for alignment and probe. The calculations are carried, free of any adjusted parameter, using refined intermolecular potentials and a requantized Classical Molecular Dynamics Simulations approach presented previously but not yet confronted to experiments. The results demonstrate that the model accurately reproduces the decays with time of both the transient revivals and "permanent" component of the alignment. The significant differences observed between the behaviors resulting from CO2-CO2 and CO2-He collisions are also well predicted by the model.

  12. Ab initio no core full configuration approach for light nuclei

    NASA Astrophysics Data System (ADS)

    Kim, Youngman; Shin, Ik Jae; Maris, Pieter; Vary, James P.; Forssén, Christian; Rotureau, Jimmy

    2014-07-01

    Comprehensive understanding of the structure and reactions of light nuclei poses theoretical and computational challenges. Still, a number of ab initio approaches have been developed to calculate the properties of atomic nuclei using fundamental interactions among nucleons. Among them, we work with the ab initio no core full configuration (NCFC) method and ab initio no core Gamow Shell Model (GSM). We first review these approaches and present some recent results.

  13. Ab initio no core full configuration approach for light nuclei

    NASA Astrophysics Data System (ADS)

    Kim, Youngman; Shin, Ik Jae; Maris, Pieter; Vary, James P.; Forssén, Christian; Rotureau, Jimmy

    2015-10-01

    Comprehensive understanding of the structure and reactions of light nuclei poses theoretical and computational challenges. Still, a number of ab initio approaches have been developed to calculate the properties of atomic nuclei using fundamental interactions among nucleons. Among them, we work with the ab initio no core full configuration (NCFC) method and ab initio no core Gamow Shell Model (GSM). We first review these approaches and present some recent results.

  14. Laser-Bioplasma Interaction: The Blood Type Transmutation Induced by Multiple Ultrashort Wavelength Laser Beams

    NASA Astrophysics Data System (ADS)

    Stefan, V. Alexander

    2015-11-01

    The interaction of ultrashort wavelength multi laser beams with the flowing blood thin films leads to the transmutation of the blood types A, B, and AB into O type. This is a novel mechanism of importance for the transfusion medicine. Laser radiation is in resonance with the eigen-frequency modes of the antigen proteins and forces the proteins to parametrically oscillate until they get kicked out from the surface. The stripping away of antigens is done by the scanning-multiple-lasers of a high repetition rate in the blue-purple frequency domain. The guiding-lasers are in the red-green frequency domain. The laser force, (parametric interaction with the antigen eigen-oscillation), upon the antigen protein molecule must exceed its weight. The scanning laser beam is partially reflected as long as the antigen(s) is not eliminated. The process of the protein detachment can last a few minutes. Supported by Nikola Tesla Labs., Stefan University.

  15. Guiding ab initio calculations by alchemical derivatives.

    PubMed

    to Baben, M; Achenbach, J O; von Lilienfeld, O A

    2016-03-14

    We assess the concept of alchemical transformations for predicting how a further and not-tested change in composition would change materials properties. This might help to guide ab initio calculations through multidimensional property-composition spaces. Equilibrium volumes, bulk moduli, and relative lattice stability of fcc and bcc 4d transition metals Zr, Nb, Mo, Tc, Ru, Rh, Pd, and Ag are calculated using density functional theory. Alchemical derivatives predict qualitative trends in lattice stability while equilibrium volumes and bulk moduli are predicted with less than 9% and 28% deviation, respectively. Predicted changes in equilibrium volume and bulk moduli for binary and ternary mixtures of Rh-Pd-Ag are in qualitative agreement even for predicted bulk modulus changes as large as +100% or -50%. Based on these results, it is suggested that alchemical transformations could be meaningful for enhanced sampling in the context of virtual high-throughput materials screening projects. PMID:26979677

  16. Ab initio determination of light hadron masses.

    PubMed

    Dürr, S; Fodor, Z; Frison, J; Hoelbling, C; Hoffmann, R; Katz, S D; Krieg, S; Kurth, T; Lellouch, L; Lippert, T; Szabo, K K; Vulvert, G

    2008-11-21

    More than 99% of the mass of the visible universe is made up of protons and neutrons. Both particles are much heavier than their quark and gluon constituents, and the Standard Model of particle physics should explain this difference. We present a full ab initio calculation of the masses of protons, neutrons, and other light hadrons, using lattice quantum chromodynamics. Pion masses down to 190 mega-electron volts are used to extrapolate to the physical point, with lattice sizes of approximately four times the inverse pion mass. Three lattice spacings are used for a continuum extrapolation. Our results completely agree with experimental observations and represent a quantitative confirmation of this aspect of the Standard Model with fully controlled uncertainties. PMID:19023076

  17. Discovering chemistry with an ab initio nanoreactor

    DOE PAGESBeta

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S.; Martínez, Todd J.

    2014-11-02

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provides detailed physical insight. While theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor – a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor we show new pathways for glycine synthesis frommore » primitive compounds proposed to exist on the early Earth, providing new insight into the classic Urey-Miller experiment. Ultimately, these results highlight the emergence of theoretical and computational chemistry as a tool for discovery in addition to its traditional role of interpreting experimental findings.« less

  18. Ab initio molar volumes and Gaussian radii.

    PubMed

    Parsons, Drew F; Ninham, Barry W

    2009-02-12

    Ab initio molar volumes are calculated and used to derive radii for ions and neutral molecules using a spatially diffuse model of the electron distribution with Gaussian spread. The Gaussian radii obtained can be used for computation of nonelectrostatic ion-ion dispersion forces that underlie Hofmeister specific ion effects. Equivalent hard-sphere radii are also derived, and these are in reasonable agreement with crystalline ionic radii. The Born electrostatic self-energy is derived for a Gaussian model of the electronic charge distribution. It is shown that the ionic volumes used in electrostatic calculations of strongly hydrated cosmotropic ions ought best to include the first hydration shell. Ionic volumes for weakly hydrated chaotropic metal cations should exclude electron overlap (in electrostatic calculations). Spherical radii are calculated as well as nonisotropic ellipsoidal radii for nonspherical ions, via their nonisotropic static polarizability tensors. PMID:19140766

  19. Discovering chemistry with an ab initio nanoreactor

    NASA Astrophysics Data System (ADS)

    Martinez, Todd

    Traditional approaches for modeling chemical reaction networks such as those involved in combustion have focused on identifying individual reactions and using theoretical approaches to explore the underlying mechanisms. Recent advances involving graphical processing units (GPUs), commodity products developed for the videogaming industry, have made it possible to consider a distinct approach wherein one attempts to discover chemical reactions and mechanisms. We provide a brief summary of these developments and then discuss the concept behind the ``ab initio nanoreactor'' which explores the space of possible chemical reactions and molecular species for a given stoichiometry. The nanoreactor concept is exemplified with an example to the Urey-Miller reaction network which has been previously advanced as a potential model for prebiotic chemistry. We briefly discuss some of the future directions envisioned for the development of this nanoreactor concept.

  20. Discovering chemistry with an ab initio nanoreactor

    PubMed Central

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S.; Martínez, Todd J.

    2014-01-01

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provides detailed physical insight. While theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor – a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, providing new insight into the classic Urey-Miller experiment. These results highlight the emergence of theoretical and computational chemistry as a tool for discovery in addition to its traditional role of interpreting experimental findings. PMID:25411881

  1. Guiding ab initio calculations by alchemical derivatives

    NASA Astrophysics Data System (ADS)

    to Baben, M.; Achenbach, J. O.; von Lilienfeld, O. A.

    2016-03-01

    We assess the concept of alchemical transformations for predicting how a further and not-tested change in composition would change materials properties. This might help to guide ab initio calculations through multidimensional property-composition spaces. Equilibrium volumes, bulk moduli, and relative lattice stability of fcc and bcc 4d transition metals Zr, Nb, Mo, Tc, Ru, Rh, Pd, and Ag are calculated using density functional theory. Alchemical derivatives predict qualitative trends in lattice stability while equilibrium volumes and bulk moduli are predicted with less than 9% and 28% deviation, respectively. Predicted changes in equilibrium volume and bulk moduli for binary and ternary mixtures of Rh-Pd-Ag are in qualitative agreement even for predicted bulk modulus changes as large as +100% or -50%. Based on these results, it is suggested that alchemical transformations could be meaningful for enhanced sampling in the context of virtual high-throughput materials screening projects.

  2. Discovering chemistry with an ab initio nanoreactor.

    PubMed

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S; Martínez, Todd J

    2014-12-01

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. Although theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor--a highly accelerated first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor, we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, which provide new insight into the classic Urey-Miller experiment. These results highlight the emergence of theoretical and computational chemistry as a tool for discovery, in addition to its traditional role of interpreting experimental findings. PMID:25411881

  3. Discovering chemistry with an ab initio nanoreactor

    NASA Astrophysics Data System (ADS)

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S.; Martínez, Todd J.

    2014-12-01

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. Although theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor—a highly accelerated first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor, we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, which provide new insight into the classic Urey-Miller experiment. These results highlight the emergence of theoretical and computational chemistry as a tool for discovery, in addition to its traditional role of interpreting experimental findings.

  4. Ab Initio Modeling of Molecular Radiation

    NASA Technical Reports Server (NTRS)

    Jaffe, Richard; Schwenke, David

    2014-01-01

    Radiative emission from excited states of atoms and molecules can comprise a significant fraction of the total heat flux experienced by spacecraft during atmospheric entry at hypersonic speeds. For spacecraft with ablating heat shields, some of this radiative flux can be absorbed by molecular constituents in the boundary layer that are formed by the ablation process. Ab initio quantum mechanical calculations are carried out to predict the strengths of these emission and absorption processes. This talk will describe the methods used in these calculations using, as examples, the 4th positive emission bands of CO and the 1g+ 1u+ absorption in C3. The results of these calculations are being used as input to NASA radiation modeling codes like NeqAir, HARA and HyperRad.

  5. Discovering chemistry with an ab initio nanoreactor

    SciTech Connect

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S.; Martínez, Todd J.

    2014-11-02

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provides detailed physical insight. While theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor – a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, providing new insight into the classic Urey-Miller experiment. Ultimately, these results highlight the emergence of theoretical and computational chemistry as a tool for discovery in addition to its traditional role of interpreting experimental findings.

  6. Ab Initio Calculation of the Hoyle State

    SciTech Connect

    Epelbaum, Evgeny; Krebs, Hermann; Lee, Dean; Meissner, Ulf-G.

    2011-05-13

    The Hoyle state plays a crucial role in the helium burning of stars heavier than our Sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a half century ago nuclear theorists have not yet uncovered the nature of this state from first principles. In this Letter we report the first ab initio calculation of the low-lying states of carbon-12 using supercomputer lattice simulations and a theoretical framework known as effective field theory. In addition to the ground state and excited spin-2 state, we find a resonance at -85(3) MeV with all of the properties of the Hoyle state and in agreement with the experimentally observed energy.

  7. Ab initio alpha-alpha scattering

    NASA Astrophysics Data System (ADS)

    Elhatisari, Serdar; Lee, Dean; Rupak, Gautam; Epelbaum, Evgeny; Krebs, Hermann; Lähde, Timo A.; Luu, Thomas; Meißner, Ulf-G.

    2015-12-01

    Processes such as the scattering of alpha particles (4He), the triple-alpha reaction, and alpha capture play a major role in stellar nucleosynthesis. In particular, alpha capture on carbon determines the ratio of carbon to oxygen during helium burning, and affects subsequent carbon, neon, oxygen, and silicon burning stages. It also substantially affects models of thermonuclear type Ia supernovae, owing to carbon detonation in accreting carbon-oxygen white-dwarf stars. In these reactions, the accurate calculation of the elastic scattering of alpha particles and alpha-like nuclei—nuclei with even and equal numbers of protons and neutrons—is important for understanding background and resonant scattering contributions. First-principles calculations of processes involving alpha particles and alpha-like nuclei have so far been impractical, owing to the exponential growth of the number of computational operations with the number of particles. Here we describe an ab initio calculation of alpha-alpha scattering that uses lattice Monte Carlo simulations. We use lattice effective field theory to describe the low-energy interactions of protons and neutrons, and apply a technique called the ‘adiabatic projection method’ to reduce the eight-body system to a two-cluster system. We take advantage of the computational efficiency and the more favourable scaling with system size of auxiliary-field Monte Carlo simulations to compute an ab initio effective Hamiltonian for the two clusters. We find promising agreement between lattice results and experimental phase shifts for s-wave and d-wave scattering. The approximately quadratic scaling of computational operations with particle number suggests that it should be possible to compute alpha scattering and capture on carbon and oxygen in the near future. The methods described here can be applied to ultracold atomic few-body systems as well as to hadronic systems using lattice quantum chromodynamics to describe the interactions of

  8. Ab initio alpha-alpha scattering.

    PubMed

    Elhatisari, Serdar; Lee, Dean; Rupak, Gautam; Epelbaum, Evgeny; Krebs, Hermann; Lähde, Timo A; Luu, Thomas; Meißner, Ulf-G

    2015-12-01

    Processes such as the scattering of alpha particles ((4)He), the triple-alpha reaction, and alpha capture play a major role in stellar nucleosynthesis. In particular, alpha capture on carbon determines the ratio of carbon to oxygen during helium burning, and affects subsequent carbon, neon, oxygen, and silicon burning stages. It also substantially affects models of thermonuclear type Ia supernovae, owing to carbon detonation in accreting carbon-oxygen white-dwarf stars. In these reactions, the accurate calculation of the elastic scattering of alpha particles and alpha-like nuclei--nuclei with even and equal numbers of protons and neutrons--is important for understanding background and resonant scattering contributions. First-principles calculations of processes involving alpha particles and alpha-like nuclei have so far been impractical, owing to the exponential growth of the number of computational operations with the number of particles. Here we describe an ab initio calculation of alpha-alpha scattering that uses lattice Monte Carlo simulations. We use lattice effective field theory to describe the low-energy interactions of protons and neutrons, and apply a technique called the 'adiabatic projection method' to reduce the eight-body system to a two-cluster system. We take advantage of the computational efficiency and the more favourable scaling with system size of auxiliary-field Monte Carlo simulations to compute an ab initio effective Hamiltonian for the two clusters. We find promising agreement between lattice results and experimental phase shifts for s-wave and d-wave scattering. The approximately quadratic scaling of computational operations with particle number suggests that it should be possible to compute alpha scattering and capture on carbon and oxygen in the near future. The methods described here can be applied to ultracold atomic few-body systems as well as to hadronic systems using lattice quantum chromodynamics to describe the interactions of

  9. 12 CFR Appendixes A-B to Part 334 - [Reserved

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 4 2010-01-01 2010-01-01 false A Appendixes A-B to Part 334 Banks and Banking FEDERAL DEPOSIT INSURANCE CORPORATION REGULATIONS AND STATEMENTS OF GENERAL POLICY FAIR CREDIT REPORTING Appendixes A-B to Part 334...

  10. AB1402: Design-Build Project Guidelines. 2002 Edition.

    ERIC Educational Resources Information Center

    California State Dept. of Education, Sacramento. Div. of School Facilities Planning.

    Assembly Bill (AB) 1402 authorized California's school districts to enter into design-build contracts for projects with design and construction costs exceeding $10 million. These guidelines are intended to accomplish the following purposes: (1) inform school districts of the design-build process under AB 1402; (2) help school districts to…

  11. 10 CFR Appendices A-B to Subpart F... - [Reserved

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 3 2014-01-01 2014-01-01 false A Appendices A-B to Subpart F of Part 430 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ENERGY CONSERVATION PROGRAM FOR CONSUMER PRODUCTS Reserved Appendices A-B to Subpart F of Part...

  12. 10 CFR Appendices A-B to Subpart F... - [Reserved

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 3 2012-01-01 2012-01-01 false A Appendices A-B to Subpart F of Part 430 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ENERGY CONSERVATION PROGRAM FOR CONSUMER PRODUCTS Reserved Appendices A-B to Subpart F of Part 430...

  13. 10 CFR Appendices A-B to Subpart F... - [Reserved

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 3 2013-01-01 2013-01-01 false A Appendices A-B to Subpart F of Part 430 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ENERGY CONSERVATION PROGRAM FOR CONSUMER PRODUCTS Reserved Appendices A-B to Subpart F of Part 430...

  14. Towards Accurate Ab Initio Predictions of the Spectrum of Methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

  15. History of California's AB 1725 and Its Major Provisions.

    ERIC Educational Resources Information Center

    Livingston, Tab

    This paper addresses the history of California's Assembly Bill 1725 (AB 1725) legislation and describes its major provisions. Signed in 1988 by Governor George Deukmejian, AB 1725's focus is to emphasize the new role of California community colleges as postsecondary institutions committed to transferring students, offering remedial courses, and…

  16. 7 CFR Exhibits A-B to Subpart G... - [Reserved

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 12 2013-01-01 2013-01-01 false A Exhibits A-B to Subpart G to Part 1822 Agriculture Regulations of the Department of Agriculture (Continued) RURAL HOUSING SERVICE, RURAL BUSINESS-COOPERATIVE..., Procedures, and Authorizations Exhibits A-B to Subpart G to Part 1822...

  17. Undoing Gender through Legislation and Schooling: The Case of AB 537 and AB 394 in California, USA

    ERIC Educational Resources Information Center

    Knotts, Greg

    2009-01-01

    This article investigates California laws AB 537: The Student Safety and Violence Prevention Act of 2000, and the recently enacted AB 394: Safe Place to Learn Act. Both demand that gender identity and sexual orientation be added to the lexicon of anti-harassment protection in public education. However, despite these progressive measures, schools…

  18. Effects of Cry1F and Cry34Ab1/35Ab1 on storage pests

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Two crystalline protoxins from Bacillus thuringiensis (Bt), Cry1Fa1 and Cry34Ab1/Cry35Ab1 (Cry1F, Cry34/35), were evaluated for efficacy against lepidopteran and coleopteran storage pests. Cry1F was tested against the lepidopterans Sitotroga cerealella (Angoumois grain moth) and colonies of the lep...

  19. Photo-induced athermal phase transitions of HgX (X = S, Se, Te) by ab initio study

    NASA Astrophysics Data System (ADS)

    Da-hua, Ren; Xin-lu, Cheng; Hong, Zhang

    2016-07-01

    Ab initio calculations of lattice constants, lattice stabilities of HgX (X = S, Se, Te) at different electronic temperatures (T e) have been performed within the density functional theory (DFT). We find that the lattice constants of HgX increase and the phonon frequencies reduce as T e increases. Especially the transverse-acoustic (TA) phonon frequencies of HgX gradually become negative with the elevation of the electron temperature. That is to say ultrafast intense laser induces lattice instabilities of HgX and athermal melting appears for the increase of laser intensity. What is more, with the X atom number increasing, the critical electronic temperatures of HgX are decreased in sequence. This result would be helpful for understanding the athermal melting processes for femtosecond laser micromachining. Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11176020).

  20. Ab Initio Theoretical Investigation of the Frequency Comb Structure in the XUV Regime via High Harmonic Generation

    NASA Astrophysics Data System (ADS)

    Carrera, Juan J.; Son, Sang-Kil; Chu, Shih-I.

    2007-06-01

    We present an ab initio quantum investigation of the frequency comb structure formed within each high harmonic generation (HHG) power spectrum driven by a train of equal- spacing short laser pulses. The HHG power spectrum of atomic hydrogen is calculated by solving the time-dependent Schr"o dinger equation accurately and efficiently by means of the time- dependent generalized pseudospectral method. We found that the frequency comb structure is preserved within each harmonic. In addition, the repetition frequency of the comb laser depends upon the pulse separation τ and the spectral width of each individual comb fringe is inversely proportional to the number of pulses (n) used. However, the global HHG power spectrum pattern depends only upon the laser frequency and intensity used and is not sensitive to the τ and n parameters. Finally, the frequency comb structure persists even in the presence of appreciable ionization.

  1. Structural and biophysical characterization of Bacillus thuringiensis insecticidal proteins Cry34Ab1 and Cry35Ab1.

    PubMed

    Kelker, Matthew S; Berry, Colin; Evans, Steven L; Pai, Reetal; McCaskill, David G; Wang, Nick X; Russell, Joshua C; Baker, Matthew D; Yang, Cheng; Pflugrath, J W; Wade, Matthew; Wess, Tim J; Narva, Kenneth E

    2014-01-01

    Bacillus thuringiensis strains are well known for the production of insecticidal proteins upon sporulation and these proteins are deposited in parasporal crystalline inclusions. The majority of these insect-specific toxins exhibit three domains in the mature toxin sequence. However, other Cry toxins are structurally and evolutionarily unrelated to this three-domain family and little is known of their three dimensional structures, limiting our understanding of their mechanisms of action and our ability to engineer the proteins to enhance their function. Among the non-three domain Cry toxins, the Cry34Ab1 and Cry35Ab1 proteins from B. thuringiensis strain PS149B1 are required to act together to produce toxicity to the western corn rootworm (WCR) Diabrotica virgifera virgifera Le Conte via a pore forming mechanism of action. Cry34Ab1 is a protein of ∼14 kDa with features of the aegerolysin family (Pfam06355) of proteins that have known membrane disrupting activity, while Cry35Ab1 is a ∼44 kDa member of the toxin_10 family (Pfam05431) that includes other insecticidal proteins such as the binary toxin BinA/BinB. The Cry34Ab1/Cry35Ab1 proteins represent an important seed trait technology having been developed as insect resistance traits in commercialized corn hybrids for control of WCR. The structures of Cry34Ab1 and Cry35Ab1 have been elucidated to 2.15 Å and 1.80 Å resolution, respectively. The solution structures of the toxins were further studied by small angle X-ray scattering and native electrospray ion mobility mass spectrometry. We present here the first published structure from the aegerolysin protein domain family and the structural comparisons of Cry34Ab1 and Cry35Ab1 with other pore forming toxins. PMID:25390338

  2. Structural and Biophysical Characterization of Bacillus thuringiensis Insecticidal Proteins Cry34Ab1 and Cry35Ab1

    PubMed Central

    Kelker, Matthew S.; Berry, Colin; Evans, Steven L.; Pai, Reetal; McCaskill, David G.; Wang, Nick X.; Russell, Joshua C.; Baker, Matthew D.; Yang, Cheng; Pflugrath, J. W.; Wade, Matthew; Wess, Tim J.; Narva, Kenneth E.

    2014-01-01

    Bacillus thuringiensis strains are well known for the production of insecticidal proteins upon sporulation and these proteins are deposited in parasporal crystalline inclusions. The majority of these insect-specific toxins exhibit three domains in the mature toxin sequence. However, other Cry toxins are structurally and evolutionarily unrelated to this three-domain family and little is known of their three dimensional structures, limiting our understanding of their mechanisms of action and our ability to engineer the proteins to enhance their function. Among the non-three domain Cry toxins, the Cry34Ab1 and Cry35Ab1 proteins from B. thuringiensis strain PS149B1 are required to act together to produce toxicity to the western corn rootworm (WCR) Diabrotica virgifera virgifera Le Conte via a pore forming mechanism of action. Cry34Ab1 is a protein of ∼14 kDa with features of the aegerolysin family (Pfam06355) of proteins that have known membrane disrupting activity, while Cry35Ab1 is a ∼44 kDa member of the toxin_10 family (Pfam05431) that includes other insecticidal proteins such as the binary toxin BinA/BinB. The Cry34Ab1/Cry35Ab1 proteins represent an important seed trait technology having been developed as insect resistance traits in commercialized corn hybrids for control of WCR. The structures of Cry34Ab1 and Cry35Ab1 have been elucidated to 2.15 Å and 1.80 Å resolution, respectively. The solution structures of the toxins were further studied by small angle X-ray scattering and native electrospray ion mobility mass spectrometry. We present here the first published structure from the aegerolysin protein domain family and the structural comparisons of Cry34Ab1 and Cry35Ab1 with other pore forming toxins. PMID:25390338

  3. ABS_PDv14.0 beta

    2008-07-30

    ABS_PD stands for Adaptive Background Suppression and Peak Detection algorithm. This algorithm uses an iterative process to simultaneously estimate the background and identify peaks in signals where the bakground is slowly varying relative to the peaks to be detected. This is sone on an automated manner. The algorithm can be applied to many physical processes where the desired signal is superimposed on a background. The main advantage of this algorithm is that the background canmore » be variable and doesn't have to be known. All that is required is that a set of basis function,s capa ble of representing the background, needs to be defined. Depending on the signals to be processed, the basis functions can be as simple as low order polynomials. The current algorithm has polynomials built-in and allows for additional basis functions to be defined by the user. An additional advantage is that the algorithm does not use any derivatives in detection of peaks and thus allows for analysis of noisy data. The noise level in the data is automatically taken into account when setting thresholds for peak detection.« less

  4. Phonocatalysis. An ab initio simulation experiment

    NASA Astrophysics Data System (ADS)

    Kim, Kwangnam; Kaviany, Massoud

    2016-06-01

    Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation of XeF6 on h-BN surface leads to formation of XeF4 and two surface F/h-BN bonds. The reaction pathway and energies are evaluated, and the sorption and reaction emitted/absorbed phonons are identified through spectral analysis of the surface atomic motion. Due to large bandgap, the atomic vibration (phonon) energy transfer channels dominate and among them is the match between the F/h-BN covalent bond stretching and the optical phonons. We show that the chemisorbed dissociation (the pathway activation ascent) requires absorption of large-energy optical phonons. Then using progressively heavier isotopes of B and N atoms, we show that limiting these high-energy optical phonons inhibits the chemisorbed dissociation, i.e., controllable phonocatalysis.

  5. Ab initio two-component Ehrenfest dynamics

    NASA Astrophysics Data System (ADS)

    Ding, Feizhi; Goings, Joshua J.; Liu, Hongbin; Lingerfelt, David B.; Li, Xiaosong

    2015-09-01

    We present an ab initio two-component Ehrenfest-based mixed quantum/classical molecular dynamics method to describe the effect of nuclear motion on the electron spin dynamics (and vice versa) in molecular systems. The two-component time-dependent non-collinear density functional theory is used for the propagation of spin-polarized electrons while the nuclei are treated classically. We use a three-time-step algorithm for the numerical integration of the coupled equations of motion, namely, the velocity Verlet for nuclear motion, the nuclear-position-dependent midpoint Fock update, and the modified midpoint and unitary transformation method for electronic propagation. As a test case, the method is applied to the dissociation of H2 and O2. In contrast to conventional Ehrenfest dynamics, this two-component approach provides a first principles description of the dynamics of non-collinear (e.g., spin-frustrated) magnetic materials, as well as the proper description of spin-state crossover, spin-rotation, and spin-flip dynamics by relaxing the constraint on spin configuration. This method also holds potential for applications to spin transport in molecular or even nanoscale magnetic devices.

  6. Ab Initio Studies of Calcium Carbonate Hydration.

    PubMed

    Lopez-Berganza, Josue A; Diao, Yijue; Pamidighantam, Sudhakar; Espinosa-Marzal, Rosa M

    2015-11-25

    Ab initio simulations of large hydrated calcium carbonate clusters are challenging due to the existence of multiple local energy minima. Extensive conformational searches around hydrated calcium carbonate clusters (CaCO3·nH2O for n = 1-18) were performed to find low-energy hydration structures using an efficient combination of Monte Carlo searches, density-functional tight binding (DFTB+) method, and density-functional theory (DFT) at the B3LYP level, or Møller-Plesset perturbation theory at the MP2 level. This multilevel optimization yields several low-energy structures for hydrated calcium carbonate. Structural and energetics analysis of the hydration of these clusters revealed a first hydration shell composed of 12 water molecules. Bond-length and charge densities were also determined for different cluster sizes. The solvation of calcium carbonate in bulk water was investigated by placing the explicitly solvated CaCO3·nH2O clusters in a polarizable continuum model (PCM). The findings of this study provide new insights into the energetics and structure of hydrated calcium carbonate and contribute to the understanding of mechanisms where calcium carbonate formation or dissolution is of relevance. PMID:26505205

  7. Ab initio two-component Ehrenfest dynamics

    SciTech Connect

    Ding, Feizhi; Goings, Joshua J.; Liu, Hongbin; Lingerfelt, David B.; Li, Xiaosong

    2015-09-21

    We present an ab initio two-component Ehrenfest-based mixed quantum/classical molecular dynamics method to describe the effect of nuclear motion on the electron spin dynamics (and vice versa) in molecular systems. The two-component time-dependent non-collinear density functional theory is used for the propagation of spin-polarized electrons while the nuclei are treated classically. We use a three-time-step algorithm for the numerical integration of the coupled equations of motion, namely, the velocity Verlet for nuclear motion, the nuclear-position-dependent midpoint Fock update, and the modified midpoint and unitary transformation method for electronic propagation. As a test case, the method is applied to the dissociation of H{sub 2} and O{sub 2}. In contrast to conventional Ehrenfest dynamics, this two-component approach provides a first principles description of the dynamics of non-collinear (e.g., spin-frustrated) magnetic materials, as well as the proper description of spin-state crossover, spin-rotation, and spin-flip dynamics by relaxing the constraint on spin configuration. This method also holds potential for applications to spin transport in molecular or even nanoscale magnetic devices.

  8. Laser ignition

    DOEpatents

    Early, James W.; Lester, Charles S.

    2002-01-01

    In the apparatus of the invention, a first excitation laser or other excitation light source is used in tandem with an ignitor laser to provide a compact, durable, engine deployable fuel ignition laser system. The beam from the excitation light source is split with a portion of it going to the ignitor laser and a second portion of it being recombined with the first portion after a delay before injection into the ignitor laser. Reliable fuel ignition is provided over a wide range of fuel conditions by using a single remote excitation light source for one or more small lasers located proximate to one or more fuel combustion zones.

  9. Ab initio derivation of model energy density functionals

    NASA Astrophysics Data System (ADS)

    Dobaczewski, Jacek

    2016-08-01

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results.

  10. Lasers of All Sizes

    NASA Astrophysics Data System (ADS)

    Balcou, Philippe; Forget, Sébastien Robert-Philip, Isabelle

    2015-10-01

    * Introduction * The Laser in All Its Forms * Gas lasers * Dye lasers * Solid-state lasers * Lasers for Every Taste * The rise of lasers * Lasers of all sizes * The colors of the rainbow... and beyond * Shorter and shorter lasers * Increasingly powerful lasers * Lasers: A Universal Tool? * Cutting, welding, and cleaning * Communicating * Treating illnesses * Measuring * Supplying energy? * Entertaining * Understanding * Conclusion

  11. Skutterudites under pressure: An ab initio study

    SciTech Connect

    Ram, Swetarekha; Kanchana, V.; Valsakumar, M. C.

    2014-03-07

    Ab initio results on the band structure, density of states, and Fermi surface (FS) properties of LaRu{sub 4}X{sub 12} (X = P, As, Sb) are presented at ambient pressure as well as under compression. The analysis of density of states reveals the major contribution at the Fermi level to be mainly from the Ru-d and X-p states. We have a complicated Fermi surface with both electron and hole characters for all the three compounds which is derived mainly from the Ru-d and X-p states. There is also a simpler FS with hole character derived from the P-p{sub z} orbital for LaRu{sub 4}P{sub 12} and Ru-d{sub z{sup 2}} orbital in the case of As and Sb containing compounds. More interestingly, Fermi surface nesting feature is observed only in the case of the LaRu{sub 4}P{sub 12}. Under compression, we observe the topology of the complicated FS sheet of LaRu{sub 4}As{sub 12} to change around V/V{sub 0} = 0.85, leading to a behaviour similar to that of a multiband superconductor, and in addition, we have two more hole pockets centered around Γ at V/V{sub 0} = 0.8 for the same compound. Apart from this, we find the hole pocket to vanish at V/V{sub 0} = 0.8 in the case of LaRu{sub 4}Sb{sub 12} and the opening of the complicated FS sheet gets reduced. The de Haas van Alphen calculation shows the number of extremal orbits in the complicated sheet to change in As and Sb containing compounds under compression, where we also observe the FS topology to change.

  12. Laser therapy

    MedlinePlus

    ... be used for many medical purposes. Because the laser beam is so small and precise, it allows health care providers to safely treat tissue without injuring the surrounding area. Lasers are often used to: Treat varicose veins Improve ...

  13. Laser microphone

    DOEpatents

    Veligdan, James T.

    2000-11-14

    A microphone for detecting sound pressure waves includes a laser resonator having a laser gain material aligned coaxially between a pair of first and second mirrors for producing a laser beam. A reference cell is disposed between the laser material and one of the mirrors for transmitting a reference portion of the laser beam between the mirrors. A sensing cell is disposed between the laser material and one of the mirrors, and is laterally displaced from the reference cell for transmitting a signal portion of the laser beam, with the sensing cell being open for receiving the sound waves. A photodetector is disposed in optical communication with the first mirror for receiving the laser beam, and produces an acoustic signal therefrom for the sound waves.

  14. Infrared laser hemotherapy in cerebral ischemia modeling

    NASA Astrophysics Data System (ADS)

    Musienko, Julia I.; Nechipurenko, Natalia I.

    2003-10-01

    Use of intravenous laser irradiation of blood (ILIB) is considered to be the most effective method of laser therapy and its application is expedient pathogenetically in the ischemic disturbances. The aim of this study is to investigate ILIB influence with infrared laser (IL) with 860 nm wavelength on hemostasis, acid-base status (ABS) of blood in normal rabbits and after modeling of local ischemia of brain (LIB). Experimental cerebral ischemia is characterized by development of hypercoagulation syndrom and metabolic acidosis. ILIB with infrared radiation of 2.0 mW power provokes hypocoagulation in intact animals. Application of ILIB in rabbits after LIB contributes for hemostasis and acid-base status normalizing compared to operated animals. IL radiation with 8,5 mW power results in marked hemostatic activation in all animals. Therefore, beneficial effect of low power laser radiation (LPLR) manifests in narrow power diapason in experimental brain ischemia.

  15. Nonablative lasers.

    PubMed

    Nouri, Keyvan; Rivas, Maria Patricia; Bouzari, Navid; Faghih, Sahar

    2006-06-01

    The trend toward minimally invasive rejuvenation techniques has led to the widespread use of nonablative lasers. Nonablative lasers can be classified in two groups based on their wavelengths: lasers emitting light in the visible range, and those emitting in the infrared range. In this review, different laser and intense pulsed light (IPL) systems are presented and critically discussed along with findings of the studies in the literature. PMID:17173583

  16. Ab Initio: And a New Era of Airline Pilot Training.

    ERIC Educational Resources Information Center

    Gesell, Laurence E.

    1995-01-01

    Expansion of air transportation and decreasing numbers seeking pilot training point to a shortage of qualified pilots. Ab initio training, in which candidates with no flight time are trained to air transport proficiency, could resolve the problem. (SK)

  17. Tensile deformation mechanisms of ABS/PMMA/EMA blends

    NASA Astrophysics Data System (ADS)

    Wang, S. H.; Gao, J.; Lin, S. X.; Zhang, P.; Huang, J.; Xu, L. L.

    2014-08-01

    The tensile deformation mechanisms of acrylonitrile - butadiene - styrene (ABS) / polymethyl methacrylate (PMMA) blends toughened by ethylene methacrylate (EMA) copolymer was investigated by analysing the fracture morphology. ABS/PMMA was blended with EMA copolymer by melt mixing technique using co-rotating twin extruder. Tensile tests show that the elongation at break of ABS/PMMA blends can be efficiently improved with the increase in EMA content. Fracture morphology of ABS/PMMA/EMA blends reveals that the material yield induced by hollowing-out of EMA particles and its propagation into yield zone is the main toughening mechanism. Moreover, the appearance that EMA particles in the central area are given priority to hollowing-out may be related to the skin-core structure of the injection moulded parts caused by the different cooling rate between surface and inside in the process of injection moulding.

  18. Laser driver

    SciTech Connect

    Culpepper, C.F.

    1989-03-14

    A laser driver for a laser diode is described, consisting of: an impedance matched input buffer amplifier to which a modulation signal is applied; and a current source coupled to the output of the impedance matched input buffer amplifier, the output of the current source providing an essentially constant amplitude a.c. current component coupled to drive the laser diode.

  19. Laser ignition

    DOEpatents

    Early, James W.; Lester, Charles S.

    2004-01-13

    Sequenced pulses of light from an excitation laser with at least two resonator cavities with separate output couplers are directed through a light modulator and a first polarzing analyzer. A portion of the light not rejected by the first polarizing analyzer is transported through a first optical fiber into a first ignitor laser rod in an ignitor laser. Another portion of the light is rejected by the first polarizing analyzer and directed through a halfwave plate into a second polarization analyzer. A first portion of the output of the second polarization analyzer passes through the second polarization analyzer to a second, oscillator, laser rod in the ignitor laser. A second portion of the output of the second polarization analyzer is redirected by the second polarization analyzer to a second optical fiber which delays the beam before the beam is combined with output of the first ignitor laser rod. Output of the second laser rod in the ignitor laser is directed into the first ignitor laser rod which was energized by light passing through the first polarizing analyzer. Combined output of the first ignitor laser rod and output of the second optical fiber is focused into a combustible fuel where the first short duration, high peak power pulse from the ignitor laser ignites the fuel and the second long duration, low peak power pulse directly from the excitation laser sustains the combustion.

  20. Low-level laser effects on bacterial cultures submitted to heat stress

    NASA Astrophysics Data System (ADS)

    Gonçalves, E. M.; Guimarães, O. R.; Geller, M.; Paoli, F.; Fonseca, A. S.

    2016-06-01

    Low-level lasers have been used worldwide to treat a number of diseases, pain relief, and wound healing. Some studies demonstrated that low-level laser radiations induce effects depending on the physiological state and DNA repair mechanisms of cells. In this work we evaluated the effects of low-level red and infrared lasers on Escherichia coli cells deficient in SOS responses submitted to heat stress. Exponential and stationary E. coli cultures of wild type (AB1157), RecA deficient (AB2463) and LexA deficient (AB2494), both SOS response deficient, were exposed to low-level red and infrared lasers at different fluences and submitted to heat stress (42 °C, 20 min). After that, cell survival and morphology were evaluated. Previous exposure to red, but not infrared lasers, increases survival fractions and decreases the area ratios of E. coli AB1157 cells submitted to heat stress. Our research suggests that a low-level red laser increases cell viability and protects cells from morphological alteration in E. coli cultures submitted to heat stress depending on laser wavelength and SOS response.

  1. Room-temperature high-energy Fe{sup 2+}:ZnSe laser

    SciTech Connect

    Gavrishchuk, E M; Rodin, S A; Kazantsev, S Yu; Kononov, I G; Firsov, K N

    2014-06-30

    The characteristics of a room-temperature laser based on a polycrystalline Fe{sup 2+}:ZnSe sample pumped by a non-chain HF laser are studied. The laser energy is E=175 mJ at the efficiencies with respect to the incident and absorbed pump energy η{sub p} ≈ 22% and h{sub abs} ≈ 29%, respectively. (letters)

  2. Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces.

    PubMed

    Wang, Linjun; Long, Run; Prezhdo, Oleg V

    2015-04-01

    Nonequilibrium processes involving electronic and vibrational degrees of freedom in nanoscale materials are under active experimental investigation. Corresponding theoretical studies are much scarcer. The review starts with the basics of time-dependent density functional theory, recent developments in nonadiabatic molecular dynamics, and the fusion of the two techniques. Ab initio simulations of this kind allow us to directly mimic a great variety of time-resolved experiments performed with pump-probe laser spectroscopies. The focus is on the ultrafast photoinduced charge and exciton dynamics at interfaces formed by two complementary materials. We consider purely inorganic materials, inorganic-organic hybrids, and all organic interfaces, involving bulk semiconductors, metallic and semiconducting nanoclusters, graphene, carbon nanotubes, fullerenes, polymers, molecular crystals, molecules, and solvent. The detailed atomistic insights available from time-domain ab initio studies provide a unique description and a comprehensive understanding of the competition between electron transfer, thermal relaxation, energy transfer, and charge recombination processes. These advances now make it possible to directly guide the development of organic and hybrid solar cells, as well as photocatalytic, electronic, spintronic, and other devices relying on complex interfacial dynamics. PMID:25622188

  3. CW laser pumped emerald laser

    SciTech Connect

    Shand, M.L.; Lai, S.T.

    1984-02-01

    A CW laser-pumped emerald laser is reported. A 34 percent output power slope efficiency is observed with longitudinal pumping by a krypton laser in a nearly concentric cavity. The laser has been tuned from 728.8 to 809.0 nm. Losses in emerald are larger than those of alexandrite determined in a similar cavity. The present data also indicate that the excited state absorption minimum is shifted from that of alexandrite. 13 references.

  4. Ab initio determination of effective electron-phonon coupling factor in copper

    NASA Astrophysics Data System (ADS)

    Ji, Pengfei; Zhang, Yuwen

    2016-04-01

    The electron temperature Te dependent electron density of states g (ε), Fermi-Dirac distribution f (ε), and electron-phonon spectral function α2 F (Ω) are computed as prerequisites before achieving effective electron-phonon coupling factor Ge-ph. The obtained Ge-ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing Ge-ph from ab initio calculation shows a faster decrease of Te and increase of Tl than those using Ge-ph from phenomenological treatment. The approach of calculating Ge-ph and its implementation into MD-TTM simulation is applicable to other metals.

  5. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    DOE PAGESBeta

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser,more » electron and ion irradiations.« less

  6. Ab initio simulation of photoinduced transformation of small rings in amorphous silica

    NASA Astrophysics Data System (ADS)

    Donadio, Davide; Bernasconi, Marco

    2005-02-01

    We have studied the photoinduced transformation of small rings (three membered) in amorphous silica by Car-Parrinello simulations. The process of ring opening leading to the formation of a couple of paramagnetic centers, namely an E' and a nonbridging-oxygen hole center (NBOHC), has been proposed experimentally to occur in silica exposed to F2 laser irradiation (at 7.9eV ). By using a scheme for the simulation of rare events in ab initio molecular dynamics [M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238303 (2003)], we have identified a transformation path for the opening of a three-membered ring induced by a self-trapped triplet exciton, the migration of NBOHC and formation of a couple of stable E' and NBOHC paramagnetic defects.

  7. Ab initio simulations for the ion-ion structure factor of warm dense aluminum.

    PubMed

    Rüter, Hannes R; Redmer, Ronald

    2014-04-11

    We perform ab initio simulations based on finite-temperature density functional theory in order to determine the static and dynamic ion-ion structure factor in aluminum. We calculate the dynamic structure factor via the intermediate scattering function and extract the dispersion relation for the collective excitations. The results are compared with available experimental x-ray scattering data. Very good agreement is obtained for the liquid metal domain. In addition we perform simulations for warm dense aluminum in order to obtain the ion dynamics in this strongly correlated quantum regime. We determine the sound velocity for both liquid and warm dense aluminum which can be checked experimentally using narrow-bandwidth free electron laser radiation. PMID:24765982

  8. Effect of electric field on the mechanical properties of bilayer boron nitride with AB stacking order: An ab initio study

    NASA Astrophysics Data System (ADS)

    Ansari, R.; Faghihnasiri, M.; Malakpour, S.; Sahmani, S.

    2015-07-01

    In the current investigation, ab initio calculations are performed to explore the influence of electric field on the mechanical properties of bilayer boron nitride with AB stacking order (AB-2LBN). To accomplish this, density functional theory (DFT) within the framework of generalized gradient approximation (GGA) is implemented. It is demonstrated that the electric field has significant effects on Young's modulus and Poisson's ratio of AB-2LBN when its magnitude is small. With increasing the magnitude of electric field, these effects diminish so that the mechanical properties with and without considering the electric field become approximately identical. Also, it is shown that the equilibrium strain energy decreases linearly by increasing the magnitude of applied electric field.

  9. Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

    NASA Astrophysics Data System (ADS)

    Behzad, Somayeh

    2016-09-01

    Monolayer α-graphyne is a new two-dimensional carbon allotrope with many special features. In this work the electronic properties of AA- and AB-stacked bilayers of this material and then the optical properties are studied, using first principle plane wave method. The electronic spectrum has two Dirac cones for AA stacked bilayer α-graphyne. For AB-stacked bilayer, the interlayer interaction changes the linear bands into parabolic bands. The optical spectra of the most stable AB-stacked bilayer closely resemble to that of the monolayer, except for small shifts of peak positions and increasing of their intensity. For AB-stacked bilayer, a pronounced peak has been found at low energies under the perpendicular polarization. This peak can be clearly ascribed to the transitions at the Dirac point as a result of the small degeneracy lift in the band structure.

  10. Ab Initio No-Core Shell Model

    SciTech Connect

    Barrett, B R; Navratil, P; Vary, J P

    2011-04-11

    A long-standing goal of nuclear theory is to determine the properties of atomic nuclei based on the fundamental interactions among the protons and neutrons (i.e., nucleons). By adopting nucleon-nucleon (NN), three-nucleon (NNN) and higher-nucleon interactions determined from either meson-exchange theory or QCD, with couplings fixed by few-body systems, we preserve the predictive power of nuclear theory. This foundation enables tests of nature's fundamental symmetries and offers new vistas for the full range of complex nuclear phenomena. Basic questions that drive our quest for a microscopic predictive theory of nuclear phenomena include: (1) What controls nuclear saturation; (2) How the nuclear shell model emerges from the underlying theory; (3) What are the properties of nuclei with extreme neutron/proton ratios; (4) Can we predict useful cross sections that cannot be measured; (5) Can nuclei provide precision tests of the fundamental laws of nature; and (6) Under what conditions do we need QCD to describe nuclear structure, among others. Along with other ab initio nuclear theory groups, we have pursued these questions with meson-theoretical NN interactions, such as CD-Bonn and Argonne V18, that were tuned to provide high-quality descriptions of the NN scattering phase shifts and deuteron properties. We then add meson-theoretic NNN interactions such as the Tucson-Melbourne or Urbana IX interactions. More recently, we have adopted realistic NN and NNN interactions with ties to QCD. Chiral perturbation theory within effective field theory ({chi}EFT) provides us with a promising bridge between QCD and hadronic systems. In this approach one works consistently with systems of increasing nucleon number and makes use of the explicit and spontaneous breaking of chiral symmetry to expand the strong interaction in terms of a dimensionless constant, the ratio of a generic small momentum divided by the chiral symmetry breaking scale taken to be about 1 GeV/c. The resulting NN

  11. NO sub 3 , the study of molecular properties and photodissociation by ab initio method, spectroscopy, and translational spectroscopy

    SciTech Connect

    Kim, B.

    1990-10-01

    This report discusses the following topics: molecular structure of NO{sub 3} radical studied by laser induced fluorescence; photodissociation and fluorescence spectroscopy of NO{sub 3} in molecular beam; vertical electronic spectrum of NO{sub 3}:{sup 2}A{prime}{sub 2}, {sup 2}E{double prime}({sup 2}A{sub 2}{sup 2}B{sub 1}), and {sup 2}E{prime} states; and Ab initio study of the vibrational spectra of NO{sub 3}.

  12. Angular momentum conservation for coherently manipulated spin polarization in photoexcited NiO: an ab initio calculation.

    PubMed

    Lefkidis, Georgios; Zhang, G P; Hübner, W

    2009-11-20

    In an ultrafast laser-induced magnetization-dynamics scenario we demonstrate for the first time an exact microscopic spin-switch mechanism. Combining ab initio electronic many-body theory and quantum optics analysis we show in detail how the coherently induced material polarization for every elementary process leads to angular-momentum exchange between the light and the irradiated antiferromagnetic NiO. Thus we answer the long-standing question where the angular momentum goes. The calculation also predicts a dynamic Kerr effect, which provides a signature for monitoring spin dynamics, by simply measuring the transient rotation and ellipticity of the reflected light. PMID:20366066

  13. Laser device

    DOEpatents

    Scott, Jill R.; Tremblay, Paul L.

    2004-11-23

    A laser device includes a target position, an optical component separated a distance J from the target position, and a laser energy source separated a distance H from the optical component, distance H being greater than distance J. A laser source manipulation mechanism exhibits a mechanical resolution of positioning the laser source. The mechanical resolution is less than a spatial resolution of laser energy at the target position as directed through the optical component. A vertical and a lateral index that intersect at an origin can be defined for the optical component. The manipulation mechanism can auto align laser aim through the origin during laser source motion. The laser source manipulation mechanism can include a mechanical index. The mechanical index can include a pivot point for laser source lateral motion and a reference point for laser source vertical motion. The target position can be located within an adverse environment including at least one of a high magnetic field, a vacuum system, a high pressure system, and a hazardous zone. The laser source and an electro-mechanical part of the manipulation mechanism can be located outside the adverse environment. The manipulation mechanism can include a Peaucellier linkage.

  14. Laser device

    DOEpatents

    Scott, Jill R.; Tremblay, Paul L.

    2007-07-10

    A laser device includes a target position, an optical component separated a distance J from the target position, and a laser energy source separated a distance H from the optical component, distance H being greater than distance J. A laser source manipulation mechanism exhibits a mechanical resolution of positioning the laser source. The mechanical resolution is less than a spatial resolution of laser energy at the target position as directed through the optical component. A vertical and a lateral index that intersect at an origin can be defined for the optical component. The manipulation mechanism can auto align laser aim through the origin during laser source motion. The laser source manipulation mechanism can include a mechanical index. The mechanical index can include a pivot point for laser source lateral motion and a reference point for laser source vertical motion. The target position can be located within an adverse environment including at least one of a high magnetic field, a vacuum system, a high pressure system, and a hazardous zone. The laser source and an electro-mechanical part of the manipulation mechanism can be located outside the adverse environment. The manipulation mechanism can include a Peaucellier linkage.

  15. Glass lasers.

    PubMed

    Snitzer, E

    1966-10-01

    After a general discussion of the merits of glass vs. crystals as host materials for laser ions, a summary is given of the various glass lasers. Because of its importance as an efficient, room temperature laser the properties of neodymium are considered in greater detail. This includes the nonlaser properties of Nd(3+) in glass, the spectral and temporal emission characteristics of Nd(3+) lasers, and Nd(3+) laser configurations. Separate sections deal with the other two room temperature lasers which use Yb(3+) or Er(3+). The problem of thermal stability of laser cavities is also discussed. Finally, a survey is given of the glasses that are useful as Faraday rotators. PMID:20057584

  16. Laser ignition

    DOEpatents

    Early, James W.; Lester, Charles S.

    2003-01-01

    In the apparatus of the invention, a first excitation laser or other excitation light source is used in tandem with an ignitor laser to provide a compact, durable, engine deployable fuel ignition laser system. Reliable fuel ignition is provided over a wide range of fuel conditions by using a single remote excitation light source for one or more small lasers located proximate to one or more fuel combustion zones. In a third embodiment, alternating short and long pulses of light from the excitation light source are directed into the ignitor laser. Each of the embodiments of the invention can be multiplexed so as to provide laser light energy sequentially to more than one ignitor laser.

  17. New Light on Disordered Ensembles: Ab Initio Structure Determination of One Particle from Scattering Fluctuations of One Particular from Scattering Fluctuatins of Many Copies

    SciTech Connect

    D Saldin; H Poon; M Bogan; S Marchesini; D Sahpiro; R Kirian; U Weierstall; J Spence

    2011-12-31

    We report on the first experimental ab initio reconstruction of an image of a single particle from fluctuations in the scattering from an ensemble of copies, randomly oriented about an axis. The method is applicable to identical particles frozen in space or time (as by snapshot diffraction from an x-ray free electron laser). These fluctuations enhance information obtainable from an experiment such as conventional small angle x-ray scattering.

  18. Concentrations of AB-CHMINACA and AB-PINACA and Driving Behavior in Suspected Impaired Driving Cases.

    PubMed

    Peterson, Brianna L; Couper, Fiona J

    2015-10-01

    This article reviews case reports for 58 suspected impaired driving cases that were positive for the synthetic cannabinoids AB-CHMINACA or AB-PINACA. All cases were submitted to the Washington State Patrol Toxicology Laboratory in 2014 from either Washington State or State of Alaska law enforcement agencies. The population of drivers was predominantly male (95%), with a mean age of 28 years (range, 18-61 years). The range of blood concentrations was 0.6->10 ng/mL for AB-CHMINACA (N = 33) and 0.6-41.3 ng/mL for AB-PINACA (N = 25). Drug Recognition Expert exams were performed in 10 cases for each AB-CHMINACA and AB-PINACA. Horizontal gaze nystagmus was observed in 50 and 60% of the cases, respectively. Overall, several physiological indicators varied from those typically observed with marijuana use. The majority of these cases had very poor driving; subjects were involved in an accident, found passed out in a vehicle or were called in as a suspected impaired driver. Slurred speech, confusion, lack of coordination/dexterity and lethargy were commonly observed. PMID:26378139

  19. The AB Dor Moving Group: A Chemically Heterogeneous Kinematic Stream?

    NASA Astrophysics Data System (ADS)

    Barenfeld, Scott A.; Bubar, E. J.; Mamajek, E. E.; Young, P. A.

    2012-01-01

    The AB Dor Moving Group is the nearest kinematic group to the Sun. It consists of a "nucleus" of 10 comoving stars at distance 20 pc (Zuckerman et al. 2004), along with dozens of purported "stream" members spread out across the sky, with distances up to 140 pc away (Torres et al. 2008). We perform a kinematic and chemical analysis of a sample of 10 AB Dor "stream" members to test whether they constitute a physical stellar group. We use the NEMO Galactic kinematic code to investigate the orbits of the stream members, and perform a chemical abundance analysis using high resolution, high S/N spectra taken with the MIKE spectrograph on the Magellan Clay 6.5-m telescope. Using a chi-squared test with the measured abundances for 10 different elements (Fe, Na, Mg, Si, Al, Ca, Cr, Mn, Ni, and Ba), we find that only a few of the ten purported AB Dor stream members appear to constitute a statistically chemically homogeneous sample. Our orbit simulations show that some of the "stream" members were hundreds of pc from AB Dor 100 Myr ago, and hence were unlikely to have formed near the eponymous star. The lack of kinematic and chemical coherence among the stream sample suggests that the published lists of AB Dor moving group members are unlikely to represent the dispersed remnant of a single star formation episode. Our study does not rule out the physicality of the AB Dor "nucleus" identified by Zuckerman et al., which appears to be coeval with the Pleiades ( 120 Myr). We conclude that the AB Dor stream is dynamical in nature, likely containing stars from many different birth sites. This research was supported by NSF grant AST-1008908, an REU supplement, and funds from the School of Arts and Sciences at the University of Rochester.

  20. Differences between thermal and laser-induced diffusion.

    PubMed

    Zaum, Ch; Meyer-Auf-der-Heide, K M; Mehlhorn, M; McDonough, S; Schneider, W F; Morgenstern, K

    2015-04-10

    A combination of femtosecond laser excitation with a low-temperature scanning tunneling microscope is used to study long-range interaction during diffusion of CO on Cu(111). Both thermal and laser-driven diffusion show an oscillatory energy dependence on the distance to neighboring molecules. Surprisingly, the phase is inverted; i.e., at distances at which thermal diffusion is most difficult, it is easiest for laser-driven diffusion and vice versa. We explain this unexpected behavior by a transient stabilization of the negative ion during diffusion as corroborated by ab initio calculations. PMID:25910140

  1. Ab Initio Studies of Stratospheric Ozone Depletion Chemistry

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Head-Gordon, Martin; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    An overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

  2. THERMODYNAMICS OF MATERIALS: FROM AB INITIO TO PHENOMENOLOGY

    SciTech Connect

    Turchi, P A

    2004-09-24

    Quantum mechanical-based (or ab initio) methods are used to predict the stability properties of materials although their application is limited to relatively simple systems in terms of structures and number of alloy components. However thermodynamics of complex multi-component alloys requires a more versatile approach afforded within the CALPHAD formalism. Despite its success, the lack of experimental data very often prevents the design of robust thermodynamic databases. After a brief survey of ab initio methodologies and CALPHAD, it will be shown how ab initio electronic structure methods can supplement in two ways CALPHAD for subsequent applications. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The other way, more involved, is the assessment of ab initio thermodynamics '{acute a} la CALPHAD'. It will be shown how these results can be used within CALPHAD to predict the equilibrium properties of multi-component alloys. Finally, comments will be made on challenges and future prospects.

  3. Stem Cell Physics. Laser Manipulation of Blood Types: Laser-Stripping-Away of Red Blood Cell Surface Antigens

    NASA Astrophysics Data System (ADS)

    Stefan, V. Alexander

    2014-03-01

    A novel mechanism of importance for the transfusion medicine[2] is proposed. The interaction of ultrashort wavelength multilaser beams with the flowing blood thin films can lead to a conversion of blood types A, B, and AB into O type.[3] The stripping away of antigens is done by the scanning-multiple-lasers of a high repetition rate in the blue-purple frequency domain. The guiding-lasers are in the red-green frequency domain. The laser force, (parametric interaction with the antigen eigen-oscillation),[4] upon the antigen protein molecule must exceed its weight. Supported by Nikola Tesla Labs, La Jolla, CA.

  4. Laser ignition

    DOEpatents

    Early, James W.; Lester, Charles S.

    2002-01-01

    In the apparatus of the invention, a first excitation laser or other excitation light source is used in tandem with an ignitor laser to provide a compact, durable, engine deployable fuel ignition laser system. Reliable fuel ignition is provided over a wide range of fuel conditions by using a single remote excitation light source for one or more small lasers located proximate to one or more fuel combustion zones. In the embodiment of the invention claimed herein, the beam from the excitation light source is split with a portion of it going to the ignitor laser and a second portion of it being combined with either the first portion after a delay before injection into the ignitor laser.

  5. Laser pyrometry

    NASA Technical Reports Server (NTRS)

    Stein, Alexander

    1988-01-01

    A method of determining the emissivity of a hot target from a laser-based reflectance measurement which is conducted simultaneously with a measurement of the target radiance is described. Once the correct radiance and emissivity are determined, one calculates the true target temperature from these parameters via the Planck equations. The design and performance of a laser pyrometer is described. The accuracy of laser pyrometry and the effect of ambient radiance are addressed.

  6. Laser ignition

    DOEpatents

    Early, James W.; Lester, Charles S.

    2002-01-01

    In the apparatus of the invention, a first excitation laser or other excitation light source capable of producing alternating beams of light having different wavelengths is used in tandem with one or more ignitor lasers to provide a compact, durable, engine deployable fuel ignition laser system. Reliable fuel ignition is provided over a wide range of fuel conditions by using the single remote excitation light source for pumping one or more small lasers located proximate to one or more fuel combustion zones with alternating wavelengths of light.

  7. Laser polishing

    NASA Astrophysics Data System (ADS)

    Temmler, A.; Willenborg, E.; Wissenbach, K.

    2012-03-01

    A new approach to polish metallic freeform surfaces is polishing by means of laser radiation. In this technology a thin surface layer is molten and the surface tension leads to a material flow from the peaks to the valleys. No material is removed but reallocated while molten. As the typical processing time is 1 min/cm2 laser polishing is up to 30 times faster than manual polishing. Reducing the roughness by laser polishing is achieved for several different materials such as hot work steels for the die and molding industries or titanium alloys for medical engineering. Enhancing the appearance of design surfaces is achieved by creating a dual-gloss effect by selective laser polishing (SLP). In comparison to conventional polishing processes laser polishing opens up the possibility of selective processing of small areas (< 0.1 mm2). A dual-gloss effect is based on a space-resolved change in surface roughness. In comparison to the initial surface the roughness of the laser polished surface is reduced significantly up to spatial wavelengths of 80 microns and therefore the gloss is raised considerably. The surface roughness is investigated by a spectral analysis which is achieved by a discrete convolution of the surface profile with a Gaussian loaded function. The surfaces roughness is split into discrete wavelength intervals and can be evaluated and optimized. Laser polishing is carried out by using a special tailored five-axis mechanical handling system, combined with a three axis laser scanning system and a fibre laser.

  8. Biocavity Lasers

    SciTech Connect

    Gourley, P.L.; Gourley, M.F.

    2000-10-05

    Laser technology has advanced dramatically and is an integral part of today's healthcare delivery system. Lasers are used in the laboratory analysis of human blood samples and serve as surgical tools that kill, burn or cut tissue. Recent semiconductor microtechnology has reduced the size o f a laser to the size of a biological cell or even a virus particle. By integrating these ultra small lasers with biological systems, it is possible to create micro-electrical mechanical systems that may revolutionize health care delivery.

  9. Laser apparatus

    DOEpatents

    Lewis, Owen; Stogran, Edmund M.

    1980-01-01

    Laser apparatus is described wherein an active laser element, such as the disc of a face-pumped laser, is mounted in a housing such that the weight of the element is supported by glass spheres which fill a chamber defined in the housing between the walls of the housing and the edges of the laser element. The uniform support provided by the spheres enable the chamber and the pump side of the laser element to be sealed without affecting the alignment or other optical properties of the laser element. Cooling fluid may be circulated through the sealed region by way of the interstices between the spheres. The spheres, and if desired also the cooling fluid may contain material which absorbs radiation at the wavelength of parasitic emissions from the laser element. These parasitic emissions enter the spheres through the interface along the edge surface of the laser element and it is desirable that the index of refraction of the spheres and cooling fluid be near the index of refraction of the laser element. Thus support, cooling, and parasitic suppression functions are all accomplished through the use of the arrangement.

  10. The Over-Expression of Two Transcription Factors, ABS5/bHLH30 and ABS7/MYB101, Leads to Upwardly Curly Leaves

    PubMed Central

    Wang, Rui; Wu, Haicui; Liang, Shuang; Shao, Jingxia; Qi, Yafei; An, Lijun; Yu, Fei

    2014-01-01

    Proper leaf development is essential for plant growth and development, and leaf morphogenesis is under the control of intricate networks of genetic and environmental cues. We are interested in dissecting these regulatory circuits genetically and report here the isolation of two Arabidopsis dominant mutants, abnormal shoot5-1D (abs5-1D) and abs7-1D identified through activation tagging screens. Both abs5-1D and abs7-1D display an intriguing upwardly curly leaf phenotype. Molecular cloning showed that the elevated expression of a bHLH transcription factor ABS5/T5L1/bHLH30 or a MYB transcription factor ABS7/MYB101 is the cause for the abnormal leaf phenotypes found in abs5-1D or abs7-1D, respectively. Protoplast transient expression assays confirmed that both ABS5/T5L1 and ABS7/MYB101 are targeted to the nucleus. Interestingly, the expression domains of auxin response reporter DR5::GUS were abnormal in leaves of abs5-1D and ABS5/T5L1 over-expression lines. Moreover, cotyledon venation analysis showed that more areoles and free-ending veins are formed in abs5-1D. We found that the epidermis-specific expressions of ABS5/T5L1 or ABS7/MYB101 driven by the Arabidopsis Meristem Layer 1 promoter (PAtML1) were sufficient to recapitulate the curly leaf phenotype of abs5-1D or abs7-1D. In addition, PAtML1::ABS5 lines exhibited similar changes in DR5::GUS expression patterns as those found in 35S-driven ABS5/T5L1 over-expression lines. Our work demonstrated that enhanced expressions of two transcription factors, ABS5/T5L1 and ABS7/MYB101, are able to alter leaf lamina development and reinforce the notion that leaf epidermis plays critical roles in regulating plant organ morphogenesis. PMID:25268707

  11. Ab initio simulation of transport phenomena in rarefied gases.

    PubMed

    Sharipov, Felix; Strapasson, José L

    2012-09-01

    Ab initio potentials are implemented into the direct simulation Monte Carlo (DSMC) method. Such an implementation allows us to model transport phenomena in rarefied gases without any fitting parameter of intermolecular collisions usually extracted from experimental data. Applying the method proposed by Sharipov and Strapasson [Phys. Fluids 24, 011703 (2012)], the use of ab initio potentials in the DSMC requires the same computational efforts as the widely used potentials such as hard spheres, variable hard sphere, variable soft spheres, etc. At the same time, the ab initio potentials provide more reliable results than any other one. As an example, the transport coefficients of a binary mixture He-Ar, viz., viscosity, thermal conductivity, and thermal diffusion factor, have been calculated for several values of the mole fraction. PMID:23030889

  12. Stimulation of UvrD helicase by UvrAB.

    PubMed

    Atkinson, John; Guy, Colin P; Cadman, Chris J; Moolenaar, Geri F; Goosen, Nora; McGlynn, Peter

    2009-04-01

    Helicases play critical roles in all aspects of nucleic acid metabolism by catalyzing the remodeling of DNA and RNA structures. UvrD is an abundant helicase in Escherichia coli with well characterized functions in mismatch and nucleotide excision repair and a possible role in displacement of proteins such as RecA from single-stranded DNA. The mismatch repair protein MutL is known to stimulate UvrD. Here we show that the nucleotide excision repair proteins UvrA and UvrB can together stimulate UvrD-catalyzed unwinding of a range of DNA substrates containing strand discontinuities, including forked DNA substrates. The stimulation is specific for UvrD, as UvrAB failed to stimulate Rep helicase, a UvrD homologue. Moreover, although UvrAB can promote limited strand displacement, stimulation of UvrD did not require the strand displacement function of UvrAB. We conclude that UvrAB, like MutL, modulate UvrD helicase activity. This stimulation likely plays a role in DNA strand and protein displacement by UvrD in nucleotide excision repair. Promotion of UvrD-catalyzed unwinding of nicked duplexes by UvrAB may also explain the need for UvrAB and UvrD in Okazaki fragment processing in cells lacking DNA polymerase I. More generally, these data support the idea that helicase activity is regulated in vivo, with helicases acting as part of multisubunit complexes rather than in isolation. PMID:19208629

  13. Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

    NASA Astrophysics Data System (ADS)

    Brown, Ana M.; Sundararaman, Ravishankar; Narang, Prineha; Goddard, William A.; Atwater, Harry A.

    2016-08-01

    Ultrafast laser measurements probe the nonequilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics, but a parameter-free description of pump-probe measurements has not yet been possible, despite intensive research, because of the phenomenological treatment of electron-phonon interactions. We present ab initio predictions of the electron-temperature dependent heat capacities and electron-phonon coupling coefficients of plasmonic metals. We find substantial differences from free-electron and semiempirical estimates, especially in noble metals above transient electron temperatures of 2000 K, because of the previously neglected strong dependence of electron-phonon matrix elements on electron energy. We also present first-principles calculations of the electron-temperature dependent dielectric response of hot electrons in plasmonic metals, including direct interband and phonon-assisted intraband transitions, facilitating complete theoretical predictions of the time-resolved optical probe signatures in ultrafast laser experiments.

  14. Ab initio computations of photodissociation products of CFC alternatives

    SciTech Connect

    Tai, S.; Illinger, K.H.; Kenny, J.E.

    1995-12-31

    Ab initio computations, have already been used to examine the energetics of the photodissociation of stratospheric chlorofluorocarbons. Our awn research has investigated the ab initio computation of vibrational frequencies and infrared intensities of CF{sub 3}CH{sub 2}F, CF{sub 3}CF{sub 2}H, and CF{sub 3}CH{sub 3}; continuing research will attempt to expand these computations to the energetics of the photodissociation of these molecules, since sane of the most common types of chlorofluorocarbon substitutes are hydrofluoroethanes.

  15. An ABS control logic based on wheel force measurement

    NASA Astrophysics Data System (ADS)

    Capra, D.; Galvagno, E.; Ondrak, V.; van Leeuwen, B.; Vigliani, A.

    2012-12-01

    The paper presents an anti-lock braking system (ABS) control logic based on the measurement of the longitudinal forces at the hub bearings. The availability of force information allows to design a logic that does not rely on the estimation of the tyre-road friction coefficient, since it continuously tries to exploit the maximum longitudinal tyre force. The logic is designed by means of computer simulation and then tested on a specific hardware in the loop test bench: the experimental results confirm that measured wheel force can lead to a significant improvement of the ABS performances in terms of stopping distance also in the presence of road with variable friction coefficient.

  16. Ab Initio Structure Analysis Using Laboratory Powder Diffraction Data

    NASA Astrophysics Data System (ADS)

    Sasaki, Akito

    Today, laboratory X-ray diffractometers are seeing increasingly wide use in the ab initio crystal structure analysis of organic powder samples. This is because optics and optical devices have been improved, making it possible to obtain precise integrated intensities of reflections in high 2-theta ranges. Another reason is that one can use direct-space methods, which do not require “high-resolution diffraction data”, much more easily than before. Described here are some key points to remember when performig ab initio crystal structure analysis using powder diffraction data from organic compounds.

  17. Optical design and development of a fiber coupled high-power diode laser system for laser transmission welding of plastics

    NASA Astrophysics Data System (ADS)

    Rodríguez-Vidal, Eva; Quintana, Iban; Etxarri, Jon; Azkorbebeitia, Urko; Otaduy, Deitze; González, Francisco; Moreno, Fernando

    2012-12-01

    Laser transmission welding (LTW) of thermoplastics is a direct bonding technique already used in different industrial applications sectors such as automobiles, microfluidics, electronics, and biomedicine. LTW evolves localized heating at the interface of two pieces of plastic to be joined. One of the plastic pieces needs to be optically transparent to the laser radiation whereas the other part has to be absorbent, being that the radiation produced by high power diode lasers is a good alternative for this process. As consequence, a tailored laser system has been designed and developed to obtain high quality weld seams with weld widths between 0.7 and 1.4 mm. The developed laser system consists of two diode laser bars (50 W per bar) coupled into an optical fiber using a nonimaging solution: equalization of the beam parameter product (BPP) in the slow and fast axes by a pair of step-mirrors. The power scaling was carried out by means of a multiplexing polarization technique. The analysis of energy balance and beam quality was performed considering ray tracing simulation (ZEMAX) and experimental validation. The welding experiments were conducted on acrylonitrile/butadiene/styrene (ABS), a thermoplastic frequently used in automotive, electronics and aircraft applications, doped with two different concentrations of carbon nanotubes (0.01% and 0.05% CNTs). Quality of the weld seams on ABS was analyzed in terms of the process parameters (welding speed, laser power and clamping pressure) by visual and optical microscope inspections. Mechanical properties of weld seams were analyzed by mechanical shear tests. High quality weld seams were produced in ABS, revealing the potential of the laser developed in this work for a wide range of plastic welding applications.

  18. Heterodyne laser spectroscopy system

    DOEpatents

    Wyeth, Richard W.; Paisner, Jeffrey A.; Story, Thomas

    1990-01-01

    A heterodyne laser spectroscopy system utilizes laser heterodyne techniques for purposes of laser isotope separation spectroscopy, vapor diagnostics, processing of precise laser frequency offsets from a reference frequency, and provides spectral analysis of a laser beam.

  19. Heterodyne laser spectroscopy system

    DOEpatents

    Wyeth, Richard W.; Paisner, Jeffrey A.; Story, Thomas

    1989-01-01

    A heterodyne laser spectroscopy system utilizes laser heterodyne techniques for purposes of laser isotope separation spectroscopy, vapor diagnostics, processing of precise laser frequency offsets from a reference frequency and the like, and provides spectral analysis of a laser beam.

  20. Lasers in Cancer Treatment

    MedlinePlus

    ... Cancer Treatment On This Page What is laser light? What is laser therapy, and how is it ... future hold for laser therapy? What is laser light? The term “ laser ” stands for light amplification by ...

  1. AB Initio Study of the Structure and Spectroscopic Properties of Halogenated Thioperoxy Radicals

    NASA Technical Reports Server (NTRS)

    Munoz, Luis A.; Binning, R. C., Jr.; Weiner, Brad R.; Ishikawa, Yasuyuki

    1997-01-01

    Thioperoxy (XSO or XOS) radicals exist in a variety of chemical environments, and they have as a consequence drawn some interest. HSO, an important species in the chemistry of the troposphere, has been examined both experimentally. The halogenated (X = F, Cl or Br) peroxy species and isovalent thioperoxy species have been studied less, but they too are potentially interesting because oxidized sulfur species and halogen sources are present in the atmosphere. Learning the fate of XSO and XOS radicals is important to understanding the atmospheric oxidation chemistry of sulfur compounds. Of these, FSO and ClSO are particularly interesting because they have been directly detected spectroscopically. Recent studies in our laboratory on the photochemistry of thionyl halides (X2SO; where X = F or Cl) have suggested new ways to generate XSO species. The laser-induced photodissociation of thionyl fluoride, F2SO, at 193 nm and thionyl chloride, ClSO, at 248 nm is characterized by a radical mechanism, X2SO -> XSO + X. The structure of FSO has been characterized experimentally by Endo et cd. employing microwave spectroscopy. Using the unrestricted Hartree-Fock (UHF) self-consistent field (SCF) method, Sakai and Morokuma computed the electronic structure of the ground (sup 2)A" and the first excited (sup 2)A' states of FSO. Electron correlation was not taken into account in their study. In a laser photodissociation experiment, Huber et al. identified ClSO mass spectromctrically. ClSO has also been detected in low temperature matrices by EPR and in the gas phase by far IR laser magnetic resonance. Although the structure of FSO is known in detail, the only study, experimental or theoretical, of CISO has been an ab initio HFSCF study by Hinchliffe. Electron correlation corrections were also excluded from this study. In order to better understand the isomerization and dissociation dynamics of the radical species, we have performed ab initio correlated studies of the potential energy

  2. Laser Therapy

    MedlinePlus

    ... Non-ablative Laser Rejuvenation Non-invasive Body Contouring Treatments Skin Cancer Skin Cancer Information Free Skin Cancer Screenings Skin ... Non-ablative Laser Rejuvenation Non-invasive Body Contouring Treatments Skin Cancer Skin Cancer Information Free Skin Cancer Screenings Skin ...

  3. Laser device

    DOEpatents

    Scott, Jill R.; Tremblay, Paul L.

    2008-08-19

    A laser device includes a virtual source configured to aim laser energy that originates from a true source. The virtual source has a vertical rotational axis during vertical motion of the virtual source and the vertical axis passes through an exit point from which the laser energy emanates independent of virtual source position. The emanating laser energy is collinear with an orientation line. The laser device includes a virtual source manipulation mechanism that positions the virtual source. The manipulation mechanism has a center of lateral pivot approximately coincident with a lateral index and a center of vertical pivot approximately coincident with a vertical index. The vertical index and lateral index intersect at an index origin. The virtual source and manipulation mechanism auto align the orientation line through the index origin during virtual source motion.

  4. GJ 282 AB (WDS 07400-0336 AB = BGH 3 AB) and GICLAS 112-29: A Very Wide System in Process of Dissociation

    NASA Astrophysics Data System (ADS)

    Rica, F. M.; Benavides, R.

    2016-04-01

    Very wide binaries are interesting objects that shed light on the binary formation process and their dynamical evolution. Poveda et al. (2009) studied the possible physical relation of the near (14.2 pc) and wide (~58") binary star GJ 282 AB and the extremely wide (1.09º; ~55,000 AU) companion, NLTT 18149, and they concluded that this very wide system is in the process of dynamical disintegration. In this work, we confirm the same conclusion but using a different method. We first study dynamically GJ 282 AB, confirmed that it is a bound system and then we determine possible orbital solutions. Later, we calculate the relative velocity of NLTT 18149 with respect to the GJ 282 AB's center mass using their (U, V, W) galactocentric velocity. The relative velocity, Vrel = 1.98 ± 0.16 km s-1, is much larger than the escape velocity (0.25 ± 0.01 km s-1). Therefore, with a significance level of 11s, we also conclude that this very wide system is in a process of dynamical disintegration.

  5. Ab initio studies on the spin-forbidden cooling transitions of the LiRb molecule.

    PubMed

    You, Yang; Yang, Chuan-Lu; Zhang, Qing-Qing; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang

    2016-07-20

    The spin-forbidden cooling of the LiRb molecule is investigated based on ab initio quantum chemistry calculations. The multireference configuration interaction method is used to generate the potential energy curves (PECs) of the ground state X(1)Σ(+) and the low-lying excited states a(3)Σ(+), B(1)Π, and b(3)Π. The spin-orbit coupling effects for the PECs and the transition dipole moments (TDMs) between the X(1)Σ(+), b(3)Π and a(3)Σ(+) states are also calculated. The analytical functions for the PECs are deduced. The rovibrational energy levels, the spectroscopic parameters and the Franck-Condon factors (FCF) are determined by solving the Schrödinger equation of nuclear movement with the obtained analytical functions. The b(3)Π0 ↔ X(1)Σ(+) and b(3)Π1 ↔ X(1)Σ(+) transitions have highly diagonal distributed FCFs and non-zero TDMs, demonstrating that the LiRb molecule could be a very promising candidate for laser cooling. Therefore, a three-cycle laser cooling scheme for the molecule has been proposed based on these two spin-forbidden transitions. Using the radiative lifetime and linewidth calculated from the obtained TDM functions, we present further analysis of the cooling of LiRb and the corresponding KRb molecule. The transition b(3)Π0 ↔ X(1)Σ(+) is found to be a practical transition to cool the LiRb molecule, and a sub-microkelvin cool temperature could be reached for the KRb molecule using a similar laser cooling scheme. PMID:27388722

  6. A-B Distinction in a Sample of Prominent Psychotherapists

    ERIC Educational Resources Information Center

    Geller, Jesse D.; Berzins, Juris I.

    1976-01-01

    A sample of prominent psychotherapists were asked to fill out the A-B therapist "type" scale and comment on their possible differential effectiveness in treating schizoid/schizophrenic versus neurotic patients. The data suggest that B therapists desire and seek more complex and exciting sensory-cognitive inputs during therapy hours than A…

  7. Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures

    SciTech Connect

    Zhao, Zhengji; Wang, Lin-Wang; Meza, Juan

    2006-04-05

    A simple method to estimate the atomic degree Hessian matrixof a nanosystem is presented. The estimated Hessian matrix, based on themotif decomposition of the nanosystem, can be used to accelerate abinitio atomic relaxations with speedups of 2 to 4 depending on the sizeof the system. In addition, the programing implementation for using thismethod in a standard ab initio package is trivial.

  8. Environmentally friendly process for nickel electroplating of ABS

    NASA Astrophysics Data System (ADS)

    Bazzaoui, M.; Martins, J. I.; Bazzaoui, E. A.; Albourine, A.

    2012-08-01

    Nickel electroplating of acrylonitrile butadiene styrene (ABS) plastic has been achieved successfully without any chromium or palladium pretreatment. Once the ABS is coated with polypyrrole (PPy), the sample may be electroplated. The process is fast, economic and involves three stages. Firstly, chemical deposition of PPy on ABS, secondly, copper deposition and finally nickel electroplating. A homogenous and adherent PPy has been synthesized chemically on ABS plate by using pyrrole as monomer and iron (III) chloride as oxidant. Copper and nickel were deposited galvanostatically from industrial plating baths. The metallic coatings were homogeneous and the adherence was estimated at 100%. The thickness of copper and nickel depend on the electrolysis time. As the current density increases, the Cu and Ni thickness raises. This result was confirmed from SEM characterization and RX map. The Ni coating is characterized by a globular structure with globules of different sizes. Energy dispersive X-ray spectroscopy (EDS) analysis shows the presence of Ni with some amount of carbon and oxygen due to the nickel oxides and contaminant from the bath solution.

  9. Nonreactive Measuring: Its Time Has Arrived with AB 65.

    ERIC Educational Resources Information Center

    Freda, James A.

    1978-01-01

    This article includes school improvement variables to be considered in the evaluation of school improvement under the provisions of California's AB 65. The variables are categorized as pupil and teacher attitudes, instructional methods involving pupils and teachers, and school plant data. (Author)

  10. Towards SiC Surface Functionalization: An Ab Initio Study

    SciTech Connect

    Cicero, G; Catellani, A

    2005-01-28

    We present a microscopic model of the interaction and adsorption mechanism of simple organic molecules on SiC surfaces as obtained from ab initio molecular dynamics simulations. Our results open the way to functionalization of silicon carbide, a leading candidate material for bio-compatible devices.

  11. Inhibited fragmentation of mAbs in buffered ionic liquids.

    PubMed

    Mazid, Romiza R; Vijayaraghavan, R; MacFarlane, Douglas R; Cortez-Jugo, Christina; Cheng, Wenlong

    2015-05-11

    We thoroughly investigated the biological, structural and chemical stability of epidermal growth factor receptor monoclonal antibody (EGFR mAb) using choline-based buffered ionic liquids (BILs). The results demonstrated substantially enhanced stabilities in our BILs, indicating their huge promise as real-world green biological buffers for antibody storage and transportation. PMID:25869239

  12. Ab initio pseudopotential band calculation of organic conductors

    SciTech Connect

    Ishibashi, Shoji; Kohyama, Masanori

    1999-12-01

    The authors have calculated the band structures of organic conductors TTF-TCNQ and {beta}-(BEDT-TTF){sub 2}I{sub 3} using the ab initio plane-wave pseudopotential method within the local-density approximation (LDA). The Fermi-surface shape and the origin of bands near the Fermi level are investigated for each compound.

  13. Multiple time step integrators in ab initio molecular dynamics

    SciTech Connect

    Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

    2014-02-28

    Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy.

  14. Discovery of New Substrates for LuxAB Bacterial Bioluminescence.

    PubMed

    Jiang, Tianyu; Wang, Weishan; Wu, Xingkang; Wu, Wenxiao; Bai, Haixiu; Ma, Zhao; Shen, Yuemao; Yang, Keqian; Li, Minyong

    2016-08-01

    In this article, four novel substrates with long halftime have been designed and synthesized successfully for luxAB bacterial bioluminescence. After in vitro and in vivo biological evaluation, these molecules can emit obvious bioluminescence emission with known bacterial luciferase, thus indicating a new promising approach to developing the bacterial bioluminescent system. PMID:26896339

  15. Environmental Study: Science and Engineering Buildings. ABS Publication No. 1.

    ERIC Educational Resources Information Center

    California Univ., Berkeley.

    This report is the first of a series which present the results of a systems analysis of the problem of providing science and engineering buildings at the university level conducted by the Academic Building Systems (ABS) program. The document includes (1) a user survey (data and conclusions from a series of studies involving a spectrum of…

  16. AB 1725 Model Accountability System. California Community Colleges. Revised.

    ERIC Educational Resources Information Center

    California Community Colleges, Sacramento. Board of Governors.

    This report proposes a model accountability system for the California community colleges to comply with the directives of Assembly Bill 1725 (AB 1725). The purpose of the accountability system is to provide colleges and districts, the board of governors, and the California legislature with information that will allow for the continued improvement…

  17. Information Manual: Procedures, Planning Concepts, Subsystems. ABS Publication No. 3.

    ERIC Educational Resources Information Center

    California Univ., Berkeley.

    This report, the third in a series which presents the results of a systems analysis of the problem of providing science and engineering buildings at the university level, is a technical manual for using the Academic Building Systems (ABS) approach in programing, designing, and constructing such facilities. The document presents (1) planning…

  18. Modeling and simulation research on automobile ABS bench detection

    NASA Astrophysics Data System (ADS)

    Hao, Ruru; Zhao, Xiangmo; Hao, Dingkun; Zhou, Zhou

    2014-10-01

    Modeling and simulation research on automobile ABS bench detection is conducted in this paper. First, the vehicle model, wheel model, braking force model, and tire-road model on the bench are established according to the ABS bench detection scheme. Then, the Matlab/Simulink simulation model of a single wheel vehicle is built through combining the sub-models described above. Finally, simulation experiments on a variety of simulated road conditions are carried out. And the comparative analysis between the ABS bench detection and ABS road experiments is accomplished. The contrast results show that the simulation curves of bench detection and those of road experiment have high similarity, which verified the correctness and feasibility of the proposed bench detection scheme. At the request of the authors this article is being retracted. It was inadvertently published in AIP Conf. Proc. 1618: The authors intended to publish a different article, but the wrong one was submitted for publication. The article is retracted from the scientific record with effect from 8 July 2015.

  19. Dialkylimidazolium chloroaluminates: Ab initio calculations, Raman and neutron scattering measurements

    SciTech Connect

    Takahasi, S. ); Curtiss, L.A.; Gosztola, D.; Koura, N. ); Loong, C.K.; Saboungi, M.L. . Materials Science Div.)

    1993-04-01

    The Raman and neutron scattering spectra of 46 mol% AlCl[sub 3] -54 mol% 1-ethyl-3-methyl imidazolium chloride (EMIC) and 67 mol% AlCl[sub 3] - 33 mol% EMIC melts are presented. Ab initio molecular orbital calculations have been carried out on structures of chloroaluminate anion and EMI cation and the interaction between anion and cation.

  20. Autokeratomileusis Laser

    NASA Astrophysics Data System (ADS)

    Kern, Seymour P.

    1987-03-01

    Refractive defects such as myopia, hyperopia, and astigmatism may be corrected by laser milling of the cornea. An apparatus combining automatic refraction/keratometry and an excimer type laser for precision reshaping of corneal surfaces has been developed for testing. When electronically linked to a refractometer or keratometer or holographic imaging device, the laser is capable of rapidly milling or ablating corneal surfaces to preselected dioptric power shapes without the surgical errors characteristic of radial keratotomy, cryokeratomileusis or epikeratophakia. The excimer laser simultaneously generates a synthetic Bowman's like layer or corneal condensate which appears to support re-epithelialization of the corneal surface. An electronic feedback arrangement between the measuring instrument and the laser enables real time control of the ablative milling process for precise refractive changes in the low to very high dioptric ranges. One of numerous options is the use of a rotating aperture wheel with reflective portions providing rapid alternate ablation/measurement interfaced to both laser and measurement instrumentation. The need for the eye to be fixated is eliminated or minimized. In addition to reshaping corneal surfaces, the laser milling apparatus may also be used in the process of milling both synthetic and natural corneal inlays for lamellar transplants.

  1. Magnetic topology and prominence patterns on AB Doradus

    NASA Astrophysics Data System (ADS)

    Donati, J.-F.; Collier Cameron, A.; Hussain, G. A. J.; Semel, M.

    1999-01-01

    We report new Zeeman--Doppler imaging observations of the rapidly rotating young K0 dwarf AB Doradus, obtained with the Anglo-Australian Telescope in 1996 December. From such observations, simultaneous brightness and magnetic images of the stellar photosphere of AB Dor were reconstructed at three different epochs. The magnetic topology of AB Dor is found to be very complex, with at least 12 different radial field regions of opposite polarities located all around the star. Significant azimuthal field fluxes are also detected in the form of one negative polarity region close to the equator, a series of positive polarity patches at intermediate latitudes and an almost complete ring of negative polarity encircling the rotational pole at high latitudes. In particular, the azimuthal polarities we reconstruct are in very good agreement with those obtained by Donati & Cameron, confirming that this field component is directly related to the dynamo-generated large-scale toroidal magnetic structure. The triple polarity latitudinal pattern observed for this structure in the upper hemisphere of AB Dor indicates that the degree of the underlying large-scale poloidal structure in an axisymmetric spherical harmonics expansion is equal to or greater than five. It also strengthens the idea that the dynamo processes operating in AB Dor feature a non-solar component distributed throughout the convective zone. From the subtle distortion of successive brightness images, we can also confirm the surface differential rotation first measured on this star by Donati & Cameron in both sense and magnitude, with a pole rotating more slowly than the equator by about one part in 220. Finally, the rotation periods we measure for four prominences (from the recurrence rate of their spectral signatures in Balmer lines) confirm the presumption that such clouds are anchored at intermediate to high latitudes. The intrinsic variability of these prominences is not associated with any abrupt changes in the

  2. Laser propulsion

    NASA Technical Reports Server (NTRS)

    Rom, F. E.; Putre, H. A.

    1972-01-01

    The use of an earth-based high-power laser beam to provide energy for earth-launched rocket vehicle is investigated. The laser beam energy is absorbed in an opaque propellant gas and is converted to high-specific-impulse thrust by expanding the heated propellant to space by means of a nozzle. This laser propulsion scheme can produce specific impulses of several thousand seconds. Payload to gross-weight fractions about an order of magnitude higher than those for conventional chemical earth-launched vehicles appear possible. There is a potential for a significant reduction in cost per payload mass in earth orbit.

  3. Laser goniometer

    DOEpatents

    Fairer, George M.; Boernge, James M.; Harris, David W.; Campbell, DeWayne A.; Tuttle, Gene E.; McKeown, Mark H.; Beason, Steven C.

    1993-01-01

    The laser goniometer is an apparatus which permits an operator to sight along a geologic feature and orient a collimated lamer beam to match the attitude of the feature directly. The horizontal orientation (strike) and the angle from horizontal (dip), are detected by rotary incremental encoders attached to the laser goniometer which provide a digital readout of the azimuth and tilt of the collimated laser beam. A microprocessor then translates the square wave signal encoder outputs into an ASCII signal for use by data recording equipment.

  4. Explosive laser

    DOEpatents

    Robinson, C.P.; Jensen, R.J.; Davis, W.C.; Sullivan, J.A.

    1975-09-01

    This patent relates to a laser system wherein reaction products from the detonation of a condensed explosive expand to form a gaseous medium with low translational temperature but high vibration population. Thermal pumping of the upper laser level and de-excitation of the lower laser level occur during the expansion, resulting in a population inversion. The expansion may be free or through a nozzle as in a gas-dynamic configuration. In one preferred embodiment, the explosive is such that its reaction products are CO$sub 2$ and other species that are beneficial or at least benign to CO$sub 2$ lasing. (auth)

  5. Chemical lasers

    NASA Astrophysics Data System (ADS)

    Khariton, Y.

    1984-08-01

    The application and the advances of quantum electronics, specifically, of optical quantum generators lasers is reviewed. Materials are cut, their surfaces are machined, chemical transformations of substances are carried out, surgical operations are performed, data are transmitted, three dimensional images are produced and the content of microimpurities, in the atmosphere, are analyzed by use of a beam. Laser technology is used in conducting investigations in the most diverse fields of the natural and technical sciences from controlled thermonuclear fusion to genetics. Many demands are placed on lasers as sources of light energy. The importance of low weight, compactness of the optical generator and the efficiency of energy conversion processes is emphasized.

  6. Laser arthroscopy.

    PubMed

    Sherk, H H; Lane, G J; Black, J D

    1992-09-01

    Lasers have become widely used in several medical and surgical disciplines. In ophthalmology and plastic surgery, their use has permitted the development of therapeutic modalities that would have been otherwise impossible. In such specialties as gynecology and general surgery, lasers provide advantages that make certain procedures more convenient and easier to perform. In contrast, orthopaedic surgeons have, to date, been slow to accept these devices into the therapeutic armamentarium. The purpose of this paper is to describe the status of laser use in the orthopaedic subspecialty of arthroscopy. PMID:1437258

  7. A dispersed fluorescence and ab initio investigation of the X~ 2B1 and A~ 2A1 electronic states of the PH2 molecule

    NASA Astrophysics Data System (ADS)

    Jakubek, Z. J.; Bunker, P. R.; Zachwieja, M.; Nakhate, S. G.; Simard, B.; Yurchenko, S. N.; Thiel, W.; Jensen, Per

    2006-03-01

    In this work, the X˜B12 and ÃA12 electronic states of the phosphino (PH2) free radical have been studied by dispersed fluorescence and ab initio methods. PH2 molecules were produced in a molecular free-jet apparatus by laser vaporizing a silicon rod in the presence of phosphine (PH3) gas diluted in helium. The laser-induced fluorescence, from the excited ÃA12 electronic state down to the ground electronic state, was dispersed and analyzed. Ten (υ1υ2υ3) vibrationally excited levels of the ground electronic state, with υ1⩽2, υ2⩽6, and υ3=0, have been observed. Ab initio potential-energy surfaces for the X˜B12 and ÃA12 electronic states have been calculated at 210 points. These two states correlate with a Πu2 state at linearity and they interact by the Renner-Teller coupling and spin-orbit coupling. Using the ab initio potential-energy surfaces with our RENNER computer program system, the vibronic structure and relative intensities of the ÃA12→X˜B12 emission band system have been calculated in order to corroborate the experimental assignments.

  8. Modeling crater formation in femtosecond-pulse laser damage from basic principles.

    PubMed

    Mitchell, Robert A; Schumacher, Douglass W; Chowdhury, Enam A

    2015-05-15

    We present the first fundamental simulation method for the determination of crater morphology due to femtosecond-pulse laser damage. To this end we have adapted the particle-in-cell (PIC) method commonly used in plasma physics for use in the study of laser damage and developed the first implementation of a pair potential for PIC codes. We find that the PIC method is a complementary approach to modeling laser damage, bridging the gap between fully ab-initio molecular dynamics approaches and empirical models. We demonstrate our method by modeling a femtosecond-pulse laser incident on a flat copper slab for a range of intensities. PMID:26393696

  9. DISCOVERY OF A YOUNG L DWARF BINARY, SDSS J224953.47+004404.6AB

    SciTech Connect

    Allers, K. N.; Liu, Michael C.; Dupuy, Trent J.; Cushing, Michael C.

    2010-05-20

    We report discovery of a young 0.''32 L dwarf binary, SDSS J2249+0044AB, found as the result of a Keck laser guide star adaptive optics imaging survey of young field brown dwarfs. Weak K I, Na I, and FeH features as well as strong VO absorption in the integrated-light J-band spectrum indicate a low surface gravity and hence young age for the system. From spatially resolved K-band spectra we determine spectral types of L3 {+-} 0.5 and L5 {+-} 1 for components A and B, respectively. SDSS J2249+0044A is spectrally very similar to G196-3B, an L3 companion to a young M2.5 field dwarf. Thus, we adopt 100 Myr (the age estimate of the G196-3 system) as the age of SDSS J2249+0044AB, but ages of 12-790 Myr are possible. By comparing our photometry to the absolute magnitudes of G196-3B, we estimate a distance to SDSS J2249+0044AB of 54 {+-} 16 pc and infer a projected separation of 17 {+-} 5 AU for the binary. Comparison of the luminosities to evolutionary models at an age of 100 Myr yields masses of 0.029 {+-} 0.006 and 0.022{sup +0.006}{sub -0.009} M{sub sun} for SDSS J2249+0044A and B, respectively. Over the possible ages of the system (12-790 Myr), the mass of SDSS J2249+0044A could range from 0.011 to 0.070 M{sub sun} and the mass of SDSS J2249+0044B could range from 0.009 to 0.065 M{sub sun}. Evolutionary models predict that either component could be burning deuterium, which could result in a mass ratio as low as 0.4, or alternatively, a reversal in the luminosities of the binary. We find a likely proper motion companion, GSC 00568-01752, which lies 48.''9 away (a projected separation of 2600 AU) and has Sloan Digital Sky Survey and Two Micron All Sky Survey colors consistent with an early M dwarf. We calculate a photometric distance to GSC 00568-01752 of 53 {+-} 15 pc, in good agreement with our distance estimate for SDSS J2249+0044AB. The space motion of SDSS J2249+0044AB shows no obvious coincidence with known young moving groups, though radial velocity and parallax

  10. Comparative Proteome of Acetobacter pasteurianus Ab3 During the High Acidity Rice Vinegar Fermentation.

    PubMed

    Wang, Zhe; Zang, Ning; Shi, Jieyan; Feng, Wei; Liu, Ye; Liang, Xinle

    2015-12-01

    As a traditional Asian food for several centuries, vinegar is known to be produced by acetic acid bacteria. The Acetobacter species is the primary starter for vinegar fermentation and has evolutionarily acquired acetic acid resistance, in which Acetobacter pasteurianus Ab3 is routinely used for industrial production of rice vinegar with a high acidity (9 %, w/v). In contrast to the documented short-term and low acetic acid effects on A. pasteurianus, here we investigated the molecular and cellular signatures of long-term and high acetic acid responses by proteomic profiling with bidimensional gel electrophoresis and matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI TOF/MS) analyses. Protein spots of interest were selected based on the threshold ANOVA p value of 0.05 and minimal twofold of differential expression, leading to the identification of 26 proteins that are functionally enriched in oxidoreductase activity, cell membrane, and metabolism. The alterations in protein functioning in respiratory chain and protein denaturation may underlay cellular modifications at the outer membrane. Significantly, we found that at higher acidity fermentation phase, the A. pasteurianus Ab3 cells would adapt to distinct physiological processes from that of an ordinary vinegar fermentation with intermediate acidity, indicating increasing energy requirement and dependency of membrane integrity during the transition of acetic acid production. Together, our study provided new insights into the adaptation mechanisms in A. pasteurianus to high acetic acid environments and yield novel regulators and key pathways during the development of acetic acid resistance. PMID:26369782

  11. Laser barometer

    SciTech Connect

    Abercrombie, K.R.; Shiels, D.; Rash, T.

    1998-04-01

    This paper describes an invention of a pressure measuring instrument which uses laser radiation to sense the pressure in an enclosed environment by means of measuring the change in refractive index of a gas - which is pressure dependent.

  12. Laser fusion

    SciTech Connect

    Smit, W.A.; Boskma, P.

    1980-12-01

    Unrestricted laser fusion offers nations an opportunity to circumvent arms control agreements and develop thermonuclear weapons. Early laser weapons research sought a clean radiation-free bomb to replace the fission bomb, but this was deceptive because a fission bomb was needed to trigger the fusion reaction and additional radioactivity was induced by generating fast neutrons. As laser-implosion experiments focused on weapons physics, simulating weapons effects, and applications for new weapons, the military interest shifted from developing a laser-ignited hydrogen bomb to more sophisticated weapons and civilian applications for power generation. Civilian and military research now overlap, making it possible for several countries to continue weapons activities and permitting proliferation of nuclear weapons. These countries are reluctant to include inertial confinement fusion research in the Non-Proliferation Treaty. 16 references. (DCK)

  13. Laser Research

    NASA Technical Reports Server (NTRS)

    1979-01-01

    Eastman Kodak Company, Rochester, New York is a broad-based firm which produces photographic apparatus and supplies, fibers, chemicals and vitamin concentrates. Much of the company's research and development effort is devoted to photographic science and imaging technology, including laser technology. Eastman Kodak is using a COSMIC computer program called LACOMA in the analysis of laser optical systems and camera design studies. The company reports that use of the program has provided development time savings and reduced computer service fees.

  14. Laser Technology

    NASA Technical Reports Server (NTRS)

    1989-01-01

    Amoco Laser Company, a subsidiary of Amoco Corporation, has developed microlasers for the commercial market based on a JPL concept for optical communications over interplanetary distances. Lasers emit narrow, intense beams of light or other radiation. The beams transmit communication signals, drill, cut or melt materials or remove diseased body tissue. The microlasers cover a broad portion of the spectrum, and performance is improved significantly. Current applications include medical instrumentation, color separation equipment, telecommunications, etc.

  15. Laser optomechanics.

    PubMed

    Yang, Weijian; Gerke, Stephen Adair; Ng, Kar Wei; Rao, Yi; Chase, Christopher; Chang-Hasnain, Connie J

    2015-01-01

    Cavity optomechanics explores the interaction between optical field and mechanical motion. So far, this interaction has relied on the detuning between a passive optical resonator and an external pump laser. Here, we report a new scheme with mutual coupling between a mechanical oscillator supporting the mirror of a laser and the optical field generated by the laser itself. The optically active cavity greatly enhances the light-matter energy transfer. In this work, we use an electrically-pumped vertical-cavity surface-emitting laser (VCSEL) with an ultra-light-weight (130 pg) high-contrast-grating (HCG) mirror, whose reflectivity spectrum is designed to facilitate strong optomechanical coupling, to demonstrate optomechanically-induced regenerative oscillation of the laser optomechanical cavity. We observe >550 nm self-oscillation amplitude of the micromechanical oscillator, two to three orders of magnitude larger than typical, and correspondingly a 23 nm laser wavelength sweep. In addition to its immediate applications as a high-speed wavelength-swept source, this scheme also offers a new approach for integrated on-chip sensors. PMID:26333804

  16. Laser Angioplasty

    NASA Technical Reports Server (NTRS)

    1990-01-01

    The principal method of dealing with coronary artery blockage is bypass surgery. A non-surgical alternative available to some patients is balloon angioplasty. For several years, medical researchers have been exploring another alternative that would help a wider circle of patients than the balloon treatment and entail less risk than bypass surgery. A research group is on the verge of an exciting development: laser angioplasty with a 'cool' type of laser, called an excimer laser, that does not damage blood vessel walls and offers non-surgical cleansing of clogged arteries with extraordinary precision. The system is the Dymer 200+ Excimer Laser Angioplasty System, developed by Advanced Intraventional Systems. Used in human clinical tests since 1987, the system is the first fully integrated 'cool' laser capable of generating the requisite laser energy and delivering the energy to target arteries. Thirteen research hospitals in the U.S. have purchased Dymer 200+ systems and used them in clinical trials in 121 peripheral and 555 coronary artery cases. The success rate in opening blocked coronary arteries is 85 percent, with fewer complications than in balloon angioplasty. Food and Drug Administration approval for the system is hoped for in the latter part of 1990. * Advanced Intraventional Systems became Spectranetics in 1994 and discontinued the product.

  17. Laser optomechanics

    NASA Astrophysics Data System (ADS)

    Yang, Weijian; Adair Gerke, Stephen; Wei Ng, Kar; Rao, Yi; Chase, Christopher; Chang-Hasnain, Connie J.

    2015-09-01

    Cavity optomechanics explores the interaction between optical field and mechanical motion. So far, this interaction has relied on the detuning between a passive optical resonator and an external pump laser. Here, we report a new scheme with mutual coupling between a mechanical oscillator supporting the mirror of a laser and the optical field generated by the laser itself. The optically active cavity greatly enhances the light-matter energy transfer. In this work, we use an electrically-pumped vertical-cavity surface-emitting laser (VCSEL) with an ultra-light-weight (130 pg) high-contrast-grating (HCG) mirror, whose reflectivity spectrum is designed to facilitate strong optomechanical coupling, to demonstrate optomechanically-induced regenerative oscillation of the laser optomechanical cavity. We observe >550 nm self-oscillation amplitude of the micromechanical oscillator, two to three orders of magnitude larger than typical, and correspondingly a 23 nm laser wavelength sweep. In addition to its immediate applications as a high-speed wavelength-swept source, this scheme also offers a new approach for integrated on-chip sensors.

  18. Laser optomechanics

    PubMed Central

    Yang, Weijian; Adair Gerke, Stephen; Wei Ng, Kar; Rao, Yi; Chase, Christopher; Chang-Hasnain, Connie J.

    2015-01-01

    Cavity optomechanics explores the interaction between optical field and mechanical motion. So far, this interaction has relied on the detuning between a passive optical resonator and an external pump laser. Here, we report a new scheme with mutual coupling between a mechanical oscillator supporting the mirror of a laser and the optical field generated by the laser itself. The optically active cavity greatly enhances the light-matter energy transfer. In this work, we use an electrically-pumped vertical-cavity surface-emitting laser (VCSEL) with an ultra-light-weight (130 pg) high-contrast-grating (HCG) mirror, whose reflectivity spectrum is designed to facilitate strong optomechanical coupling, to demonstrate optomechanically-induced regenerative oscillation of the laser optomechanical cavity. We observe >550 nm self-oscillation amplitude of the micromechanical oscillator, two to three orders of magnitude larger than typical, and correspondingly a 23 nm laser wavelength sweep. In addition to its immediate applications as a high-speed wavelength-swept source, this scheme also offers a new approach for integrated on-chip sensors. PMID:26333804

  19. Phylogenetic and environmental diversity of DsrAB-type dissimilatory (bi)sulfite reductases

    PubMed Central

    Müller, Albert Leopold; Kjeldsen, Kasper Urup; Rattei, Thomas; Pester, Michael; Loy, Alexander

    2015-01-01

    The energy metabolism of essential microbial guilds in the biogeochemical sulfur cycle is based on a DsrAB-type dissimilatory (bi)sulfite reductase that either catalyzes the reduction of sulfite to sulfide during anaerobic respiration of sulfate, sulfite and organosulfonates, or acts in reverse during sulfur oxidation. Common use of dsrAB as a functional marker showed that dsrAB richness in many environments is dominated by novel sequence variants and collectively represents an extensive, largely uncharted sequence assemblage. Here, we established a comprehensive, manually curated dsrAB/DsrAB database and used it to categorize the known dsrAB diversity, reanalyze the evolutionary history of dsrAB and evaluate the coverage of published dsrAB-targeted primers. Based on a DsrAB consensus phylogeny, we introduce an operational classification system for environmental dsrAB sequences that integrates established taxonomic groups with operational taxonomic units (OTUs) at multiple phylogenetic levels, ranging from DsrAB enzyme families that reflect reductive or oxidative DsrAB types of bacterial or archaeal origin, superclusters, uncultured family-level lineages to species-level OTUs. Environmental dsrAB sequences constituted at least 13 stable family-level lineages without any cultivated representatives, suggesting that major taxa of sulfite/sulfate-reducing microorganisms have not yet been identified. Three of these uncultured lineages occur mainly in marine environments, while specific habitat preferences are not evident for members of the other 10 uncultured lineages. In summary, our publically available dsrAB/DsrAB database, the phylogenetic framework, the multilevel classification system and a set of recommended primers provide a necessary foundation for large-scale dsrAB ecology studies with next-generation sequencing methods. PMID:25343514

  20. Ab-initio calculations on melting of thorium

    NASA Astrophysics Data System (ADS)

    Mukherjee, D.; Sahoo, B. D.; Joshi, K. D.; Kaushik, T. C.; Gupta, Satish C.

    2016-05-01

    Ab-initio molecular dynamics study has been performed on face centered cubic structured thorium to determine its melting temperature at room pressure. The ion-electron interaction potential energy calculated as a function of temperature for three volumes (a0)3 and (1.02a0)3 and (1.04a0)3 increases gradually with temperature and undergoes a sharp jump at ~2200 K, ~2100 K and ~1800 K, respectively. Here, a0 = 5.043 Å is the equilibrium lattice parameter at 0 K obtained from ab-initio calculations. These jumps in interaction energy are treated as due to the onset of melting and corresponding temperatures as melting point. The melting point of 2100 K is close to the experimental value of 2023K. Further, the same has been verified by plotting the atomic arrangement evolved at various temperatures and corresponding pair correlation functions.

  1. Ab initio molecular dynamics: concepts, recent developments, and future trends.

    PubMed

    Iftimie, Radu; Minary, Peter; Tuckerman, Mark E

    2005-05-10

    The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed "on the fly" from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows chemical processes in condensed phases to be studied in an accurate and unbiased manner, leading to new paradigms in the elucidation of microscopic mechanisms, rationalization of experimental data, and testable predictions of new phenomena. The purpose of this work is to give a brief introduction to the technique and to review several important recent developments in the field. Several illustrative examples showing the power of the technique have been chosen. Perspectives on future directions in the field also will be given. PMID:15870204

  2. Recent progress in ab initio density matrix renormalization group methodology

    NASA Astrophysics Data System (ADS)

    Hachmann, Johannes; Dorando, Jonathan J.; Kin-Lic Chan, Garnet

    2008-03-01

    We present some recent developments in the ab initio density matrix renormalization group (DMRG) method for quantum chemical problems, in particular our local, quadratic scaling algorithm [1] for low dimensional systems. This method is particularly suited for the description of strong nondynamic correlation, and allows us to compute numerically exact (FCI) correlated energies for large active spaces, up to one order of magnitude larger then can be done by conventional CASCI techniques. Other features of this method are its inherent multireference nature, compactness, variational results, size-consistency and size-extensivity. In addition we will review the problems (predominantly organic electronic materials) on which we applied the ab initio DMRG: 1) metal-insulator transition in hydrogen chains [1] 2) all-trans polyacetylene [1] 3) acenes [2] 4) polydiacetylenes [3]. References [1] Hachmann, Cardoen, Chan, JCP 125 (2006), 144101. [2] Hachmann, Dorando, Avil'es, Chan, JCP 127 (2007), 134309. [3] unpublished.

  3. Understanding phonon transport in thermoelectric materials using ab initio approaches

    NASA Astrophysics Data System (ADS)

    Broido, David

    Good thermoelectric materials have low phonon thermal conductivity, kph. Accurate theories to describe kph are important components in developing predictive models of thermoelectric efficiency that can help guide synthesis and measurement efforts. We have developed ab initio approaches to calculate kph, in which phonon modes and phonon scattering rates are computed using interatomic force constants determined from density functional theory, and a full solution of the Boltzmann transport equation for phonons is implemented. A recent approach to calculate interatomic force constants using ab initio molecular dynamics has yielded a good description of the thermal properties of Bi2Te3. But, the complexity of new promising candidate thermoelectric materials introduces computational challenges in assessing their thermal properties. An example is germanane, a germanium based hydrogen-terminated layered semiconductor, which we will discuss in this talk.

  4. Ab Initio Calculations Of Light-Ion Reactions

    SciTech Connect

    Navratil, P; Quaglioni, S; Roth, R; Horiuchi, W

    2012-03-12

    The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of nuclear forces, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD employing Hamiltonians constructed within chiral effective field theory. In this contribution, we present one of such promising techniques capable of describing simultaneously both bound and scattering states in light nuclei. By combining the resonating-group method (RGM) with the ab initio no-core shell model (NCSM), we complement a microscopic cluster approach with the use of realistic interactions and a microscopic and consistent description of the clusters. We discuss applications to light nuclei scattering, radiative capture and fusion reactions.

  5. Spin-orbit decomposition of ab initio nuclear wave functions

    NASA Astrophysics Data System (ADS)

    Johnson, Calvin W.

    2015-03-01

    Although the modern shell-model picture of atomic nuclei is built from single-particle orbits with good total angular momentum j , leading to j -j coupling, decades ago phenomenological models suggested that a simpler picture for 0 p -shell nuclides can be realized via coupling of the total spin S and total orbital angular momentum L . I revisit this idea with large-basis, no-core shell-model calculations using modern ab initio two-body interactions and dissect the resulting wave functions into their component L - and S -components. Remarkably, there is broad agreement with calculations using the phenomenological Cohen-Kurath forces, despite a gap of nearly 50 years and six orders of magnitude in basis dimensions. I suggest that L -S decomposition may be a useful tool for analyzing ab initio wave functions of light nuclei, for example, in the case of rotational bands.

  6. Exploring complex chemical reactions by ab-initio simulation

    NASA Astrophysics Data System (ADS)

    Parrinello, Michele

    1998-03-01

    Recent progress in the ab-initio molecular dynamics method and the power of parallel computing, allow the detailed study of complex chemical reaction of great industrial relevance. We illustrate this unprecedented capability by investigating the second generation Ziegler-Natta catalytic process. In this inhomogeneous catalyst, a polymerization reaction is induced by TiCl4 molecules deposited on an MgCl2 solid support. A density functional based ab-initio molecular dynamics calculation conducted with a minimum of initial assumption allows to understand the nature of the catalytic center and to determine the reaction path with the associated free energy barrier. Furthermore our calculation can explain in a nontrivial way the stereo-selectivity of the process.

  7. Ab Initio Electronic Relaxation Times and Transport in Noble Metals

    NASA Astrophysics Data System (ADS)

    Mustafa, Jamal I.; Bernardi, Marco; Neaton, Jeffrey B.; Louie, Steven G.

    Relaxation times employed to study electron transport in metals are typically assumed to be constants and obtained empirically using the Drude model. Here, we employ ab initio calculations to compute the electron-phonon relaxation times of Cu, Ag, and Au, and find that they vary significantly on the Fermi surface, spanning ~15 -45 fs. We compute room temperature resistivities in excellent agreement with experiment by combining GW bandstructures, Wannier-interpolated band velocities, and ab initio relaxation times. Our calculations are compared to other approximations used for the relaxation times. Additionally, an importance sampling scheme is introduced to speed up the convergence of resistivity and transport calculations by sampling directly points on the Fermi surface. This work was supported by NSF Grant No. DMR15-1508412 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility.

  8. Ab initio Monte Carlo investigation of small lithium clusters.

    SciTech Connect

    Srinivas, S.

    1999-06-16

    Structural and thermal properties of small lithium clusters are studied using ab initio-based Monte Carlo simulations. The ab initio scheme uses a Hartree-Fock/density functional treatment of the electronic structure combined with a jump-walking Monte Carlo sampling of nuclear configurations. Structural forms of Li{sub 8} and Li{sub 9}{sup +} clusters are obtained and their thermal properties analyzed in terms of probability distributions of the cluster potential energy, average potential energy and configurational heat capacity all considered as a function of the cluster temperature. Details of the gradual evolution with temperature of the structural forms sampled are examined. Temperatures characterizing the onset of structural changes and isomer coexistence are identified for both clusters.

  9. Towards AB Initio Calculation of the Circular Dichroism of Peptides

    NASA Astrophysics Data System (ADS)

    Molteni, E.; Onida, G.; Tiana, G.

    2012-08-01

    In this work we plan to use ab initio spectroscopy calculations to compute circular dichroism (CD) spectra of peptides. CD provides information on protein secondary structure content; peptides, instead, remain difficult to address, due to their tendency to adopt multiple conformations in equilibrium. Therefore peptides are an interesting test-case for ab initio calculation of CD spectra. As a first application, we focus on the (83-92) fragment of HIV-1 protease, which is known to be involved in the folding and dimerization of this protein. As a preliminary step, we performed classical molecular dynamics (MD) simulations, in order to obtain a set of representative conformers of the peptide. Then, on some of the obtained conformations, we calculated absorption spectra at the independent particle, RPA and TDLDA levels, showing the presence of charge transfer excitations, and their influence on spectral features.

  10. Experimental Space Weathering of Ordinary Chondrites by Nanopulse Laser: TEM Results

    NASA Technical Reports Server (NTRS)

    Noble, S. K.; Hiroi, T.; Keller, L. P.; Pieters, C. M.

    2011-01-01

    A set of ordinary chondrite meteorites has been subjected to artificial space weathering by nanopulse laser to simulate the effects of micrometeorite bombardment. Three meteorites, an H (Ehole), L (Chateau Renard - CR), and LL (Appley Bridge - AB) were lasered following the method of Sasaki et al [1]. Near IR spectra were taken before and after exposure to examine the optical changes induced and the samples were examined by scanning and transmission electron microscopy (SEM and TEM) to understand the physical changes.

  11. Erythema Ab Igne in Three Girls with Anorexia Nervosa.

    PubMed

    Dessinioti, Clio; Katsambas, Andreas; Tzavela, Eleni; Karountzos, Vasileios; Tsitsika, Artemis K

    2016-03-01

    We present three girls with the eating disorder anorexia nervosa (AN) presenting with erythema ab igne (EAI), a benign, reticular, erythematous dermatosis caused by repeated prolonged skin exposure to mild heat. AN has been associated with abnormal peripheral vascular response to cold, vasoconstriction of the limbs, low hand blood flow, exaggerated response to cold stimuli, subnormal core temperature, and a general feeling of cold that may encourage prolonged heat exposure and induce EAI. PMID:26822102

  12. GAUSSIAN 76: An ab initio Molecular Orbital Program

    DOE R&D Accomplishments Database

    Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.

    1978-01-01

    Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type Gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.

  13. 77 FR 73279 - Airworthiness Directives; Saab AB, Saab Aerosystems Airplanes

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-12-10

    ...We are adopting a new airworthiness directive (AD) for certain Saab AB, Saab Aerosystems Model 340A (SAAB/SF340A) and SAAB 340B airplanes. This AD was prompted by reports of stall events during icing conditions where the natural stall warning (buffet) was not identified. This AD requires replacing the stall warning computer (SWC) with a new SWC, which provides an artificial stall warning in......

  14. Thermochemical data for CVD modeling from ab initio calculations

    SciTech Connect

    Ho, P.; Melius, C.F.

    1993-12-31

    Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H and Si-N-H-F systems is presented, along with preliminary values for some Si-O-C-H species.

  15. The study of molecular spectroscopy by ab initio methods

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

    1991-01-01

    This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

  16. Laser therapy for cancer

    MedlinePlus

    ... this page: //medlineplus.gov/ency/patientinstructions/000905.htm Laser therapy for cancer To use the sharing features ... Lasers are also used on the skin. How Laser Therapy is Used Laser therapy can be used ...

  17. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

    SciTech Connect

    Draayer, Jerry P.

    2014-09-28

    We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

  18. Pressure tracking control of vehicle ABS using piezo valve modulator

    NASA Astrophysics Data System (ADS)

    Jeon, Juncheol; Choi, Seung-Bok

    2011-03-01

    This paper presents a wheel slip control for the ABS(anti-lock brake system) of a passenger vehicle using a controllable piezo valve modulator. The ABS is designed to optimize for braking effectiveness and good steerability. As a first step, the principal design parameters of the piezo valve and pressure modulator are appropriately determined by considering the braking pressure variation during the ABS operation. The proposed piezo valve consists of a flapper, pneumatic circuit and a piezostack actuator. In order to get wide control range of the pressure, the pressure modulator is desired. The modulator consists of a dual-type cylinder filled with different substances (fluid and gas) and a piston rod moving vertical axis to transmit the force. Subsequently, a quarter car wheel slip model is formulated and integrated with the governing equation of the piezo valve modulator. A sliding mode controller to achieve the desired slip rate is then designed and implemented. Braking control performances such as brake pressure and slip rate are evaluated via computer simulations.

  19. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

    SciTech Connect

    Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Glover, William J.; Martinez, Todd J.

    2014-08-07

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

  20. Ab Initio Study of Defect Properties in YPO4

    SciTech Connect

    Gao, Fei; Xiao, Haiyan Y.; Zhou, Yungang; Devanathan, Ramaswami; Hu, Shenyang Y.; Li, Yulan; Sun, Xin; Khaleel, Mohammad A.

    2012-03-01

    Ab initio methods based on density functional theory have been used to calculate the formation energies of intrinsic defects, including vacancies, interstitials, antisites and Frenkel pairs in YPO4 under the O-rich and Y2O3-rich, and the O-rich and Y-rich conditions. The larger size of the yttrium atom may give rise to higher formation energy of the phosphorus antisite defect. In general, the formation energies of anion interstitials are much smaller than those of cation interstitials for both conditions considered. It is of greatly interest to find that the relative stabilities among the same types of interstitials are independent of the reference states. The most stable configuration for oxygen interstitials is an O-O split interstitial near the Ta site, while the most stable configuration for cation interstitials is a tetrahedral interstitial near the Ta site. The cation split interstitials are unfavorable in YPO4, with much higher formation energies. Furthermore, the properties of Frenkel pairs are compared with those calculated using empirical potentials. The results reveal that both ab initio and empirical potential calculations show a similar trend in the formation energies of Frenkel pairs, but the formation energies obtained by empirical potentials are much larger than those calculated by ab initio method.

  1. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

    NASA Astrophysics Data System (ADS)

    Makhov, Dmitry V.; Glover, William J.; Martinez, Todd J.; Shalashilin, Dmitrii V.

    2014-08-01

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as "cloning," in analogy to the "spawning" procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, "trains," as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

  2. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.

    PubMed

    Makhov, Dmitry V; Glover, William J; Martinez, Todd J; Shalashilin, Dmitrii V

    2014-08-01

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as "cloning," in analogy to the "spawning" procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, "trains," as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions. PMID:25106573

  3. A Complete and Accurate Ab Initio Repeat Finding Algorithm.

    PubMed

    Lian, Shuaibin; Chen, Xinwu; Wang, Peng; Zhang, Xiaoli; Dai, Xianhua

    2016-03-01

    It has become clear that repetitive sequences have played multiple roles in eukaryotic genome evolution including increasing genetic diversity through mutation, changes in gene expression and facilitating generation of novel genes. However, identification of repetitive elements can be difficult in the ab initio manner. Currently, some classical ab initio tools of finding repeats have already presented and compared. The completeness and accuracy of detecting repeats of them are little pool. To this end, we proposed a new ab initio repeat finding tool, named HashRepeatFinder, which is based on hash index and word counting. Furthermore, we assessed the performances of HashRepeatFinder with other two famous tools, such as RepeatScout and Repeatfinder, in human genome data hg19. The results indicated the following three conclusions: (1) The completeness of HashRepeatFinder is the best one among these three compared tools in almost all chromosomes, especially in chr9 (8 times of RepeatScout, 10 times of Repeatfinder); (2) in terms of detecting large repeats, HashRepeatFinder also performed best in all chromosomes, especially in chr3 (24 times of RepeatScout and 250 times of Repeatfinder) and chr19 (12 times of RepeatScout and 60 times of Repeatfinder); (3) in terms of accuracy, HashRepeatFinder can merge the abundant repeats with high accuracy. PMID:26272474

  4. Ab initio calculations of reactions with light nuclei

    NASA Astrophysics Data System (ADS)

    Quaglioni, Sofia; Hupin, Guillaume; Calci, Angelo; Navrátil, Petr; Roth, Robert

    2016-03-01

    An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions among nucleons, and provide accurate predictions of crucial reaction rates for nuclear astrophysics, fusion-energy research, and other applications. In this contribution we review ab initio calculations for nucleon and deuterium scattering on light nuclei starting from chiral two- and three-body Hamiltonians, obtained within the framework of the ab initio no-core shell model with continuum. This is a unified approach to nuclear bound and scattering states, in which square-integrable energy eigenstates of the A-nucleon system are coupled to (A-a)+a target-plus-projectile wave functions in the spirit of the resonating group method to obtain an efficient description of the many-body nuclear dynamics both at short and medium distances and at long ranges.

  5. Tunable solid state lasers

    SciTech Connect

    Hammerling, R.; Budgor, A.B.; Pinto, A.

    1985-01-01

    This book presents the papers given at a conference on solid state lasers. Topics considered at the conference included transition-metal-doped lasers, line-narrowed alexandrite lasers, NASA specification, meteorological lidars, laser materials spectroscopy, laser pumped single pass gain, vibronic laser materials growth, crystal growth methods, vibronic laser theory, cross-fertilization through interdisciplinary fields, and laser action of color centers in diamonds.

  6. Probing Inflationary Cosmology: The Atacama B-Mode Search (ABS)

    NASA Astrophysics Data System (ADS)

    Essinger-Hileman, Thomas

    Observations of the Cosmic Microwave Background (CMB) have provided compelling evidence for the Standard Model of Cosmology and have led to the most precise estimates of cosmological parameters to date. Through its sensitivity to gravitational waves, the CMB provides a glimpse into the state of the universe just 10-35 seconds after the Big Bang and of physics on grand-unification-theory (GUT) energy scales around 1016 GeV, some 13 orders of magnitude above the energies achievable by current terrestrial particle accelerators. A gravitational-wave background (GWB) in the early universe would leave a unique, odd-parity pattern of polarization in the CMB called B modes, the magnitude of which is characterized by the tensor-to-scalar ratio, r. A GWB is generically predicted to exist by inflationary theories, and the current generation of CMB polarization experiments will probe the interesting parameter space of r < 0.05 corresponding to single-field inflationary models at GUT scales. I detail the design and construction of the Atacama B-Mode Search (ABS), which aims to measure the polarization of the CMB at degree angular scales where the primordial B-mode signal is expected to peak. ABS is a 145-GHz polarimeter that will operate from a high-altitude site in the Atacama Desert of Chile, consisting of a 60-cm crossed-Dragone telescope with cryogenic primary and secondary reflectors; an array of 240 feedhorn-coupled, transition-edge-sensor, bolometric polarimeters; and, a continuously-rotating, warm, sapphire half-wave plate (HWP) that will provide modulation of the incoming polarization of light. In this thesis, I describe the optical, mechanical, and cryogenic design of the receiver, including the reflector design, focal-plane layout, HWP design, and free-space lowpass filters. I describe physical-optics modeling of the reflector and feedhorn to validate the optical design. A matrix model that allows the calculation of the Mueller matrix of the anti

  7. Generation of collisionless shock in laser-produced plasmas

    NASA Astrophysics Data System (ADS)

    Fiuza, Frederico

    2015-08-01

    Collisionless shocks are ubiquitous in astrophysical environments and are tightly connected with magnetic-field amplification and particle acceleration. The fast progress in high-power laser technology is bringing the study of high Mach number shocks into the realm of laboratory plasmas, where in situ measurements can be made helping us understand the fundamental kinetic processes behind shocks. I will discuss the recent progress in laser-driven shock experiments at state-of-the-art facilities like NIF and Omega and how these results, together with ab initio massively parallel simulations, can impact our understanding of magnetic field amplification and particle acceleration in astrophysical plasmas.

  8. Laser synthesis of ultracold alkali metal dimers: optimization and control

    NASA Astrophysics Data System (ADS)

    Pazyuk, E. A.; Zaitsevskii, A. V.; Stolyarov, A. V.; Tamanis, M.; Ferber, R.

    2015-10-01

    The review concerns the potential of modern high-resolution laser spectroscopy and state-of-the-art ab initio electronic structure calculations used to obtain comprehensive information on the energy and radiative properties of strongly coupled rovibronic diatomic states. The possibility of deperturbation treatment of the intermediate electronically excited states at the experimental (spectroscopic) level of accuracy is demonstrated taking alkali metal dimers as examples. The deperturbation analysis is of crucial importance to optimize multistep laser synthesis and stabilization of ultracold molecular ensembles in their absolute ground level. The bibliography includes 227 references.

  9. Laser-induced surface modification and metallization of polymers

    NASA Astrophysics Data System (ADS)

    Frerichs, H.; Stricker, J.; Wesner, D. A.; Kreutz, E. W.

    1995-02-01

    Laser-induced surface modification of different polymers is presented as a suitable pretreatment of surfaces in a two-step metallization process. Materials such as polyamide (PA), polypropylene (PP), polystyrene (PS), polycarbonate (PC), acrylbutadienestyrene (ABS), styreneacrylnitrile (SAN), polybutadieneterephthalate (PBT), and polyoxymethylene (POM) were treated by excimer-laser radiation at 248 nm in air. The aim of this study is to investigate different processing regimes of surface modification and ablation to increase surface roughness. Therefore, the laser-processing variables fluence F, repetition rate v and pulse number N are varied and the ablation depth, optical penetration depth, absorption coefficient and ablation threshold are determined. The metallization of pretreated (laser, wet chemical and plasma etching) polymers is investigated for different surface morphologies. The used metallization processes were electroplating and physical vapour deposition (PVD). The adhesion of the deposited films is measured with scratch and tape test methods in order to determine the regimes of suitable surface modification for metallization.

  10. Nonlinear modal interactions in parity-time (PT) symmetric lasers

    NASA Astrophysics Data System (ADS)

    Ge, Li; El-Ganainy, Ramy

    2016-05-01

    Parity-time symmetric lasers have attracted considerable attention lately due to their promising applications and intriguing properties, such as free spectral range doubling and single-mode lasing. In this work we discuss nonlinear modal interactions in these laser systems under steady state conditions, and we demonstrate that several gain clamping scenarios can occur for lasing operation in the -symmetric and -broken phases. In particular, we show that, depending on the system’s design and the external pump profile, its operation in the nonlinear regime falls into two different categories: in one the system is frozen in the phase space as the applied gain increases, while in the other the system is pulled towards its exceptional point. These features are first illustrated by a coupled mode formalism and later verified by employing the Steady-state Ab-initio Laser Theory (SALT). Our findings shine light on the robustness of single-mode operation against saturation nonlinearity in -symmetric lasers.

  11. Proposal for laser cooling of rare-earth ions

    NASA Astrophysics Data System (ADS)

    Lepers, Maxence; Hong, Ye; Wyart, Jean-François; Dulieu, Olivier

    2016-01-01

    The efficiency of laser cooling relies on the existence of an almost closed optical-transition cycle in the energy spectrum of the considered species. In this respect, rare-earth elements exhibit many transitions which are likely to induce noticeable leaks from the cooling cycle. In this work, to determine whether laser cooling of singly ionized erbium Er+ is feasible, we have performed accurate electronic-structure calculations of energies and spontaneous-emission Einstein coefficients of Er+, using a combination of ab initio and least-squares-fitting techniques. We identify five weak closed transitions suitable for laser cooling, the broadest of which is in the kilohertz range. For the strongest transitions, by simulating the cascade dynamics of spontaneous emission, we show that repumping is necessary, and we discuss possible repumping schemes. We expect our detailed study on Er+ to give good insight into the laser cooling of neighboring ions such as Dy+.

  12. Nonlinear modal interactions in parity-time (PT) symmetric lasers.

    PubMed

    Ge, Li; El-Ganainy, Ramy

    2016-01-01

    Parity-time symmetric lasers have attracted considerable attention lately due to their promising applications and intriguing properties, such as free spectral range doubling and single-mode lasing. In this work we discuss nonlinear modal interactions in these laser systems under steady state conditions, and we demonstrate that several gain clamping scenarios can occur for lasing operation in the -symmetric and -broken phases. In particular, we show that, depending on the system's design and the external pump profile, its operation in the nonlinear regime falls into two different categories: in one the system is frozen in the phase space as the applied gain increases, while in the other the system is pulled towards its exceptional point. These features are first illustrated by a coupled mode formalism and later verified by employing the Steady-state Ab-initio Laser Theory (SALT). Our findings shine light on the robustness of single-mode operation against saturation nonlinearity in -symmetric lasers. PMID:27143324

  13. Laser Communication Demonstration System (LCDS) and future mobile satellite services

    NASA Technical Reports Server (NTRS)

    Chen, Chien-Chung; Wilhelm, Michael D.; Lesh, James R.

    1995-01-01

    The Laser Communications Demonstration System (LCDS) is a proposed in-orbit demonstration of high data rate laser communications technology conceived jointly by NASA and U.S. industry. The program objectives are to stimulate industry development and to demonstrate the readiness of high data rate optical communications in Earth orbit. For future global satellite communication systems using intersatellite links, laser communications technology can offer reduced mass and power requirements and higher channel bandwidths without regulatory constraints. As currently envisioned, LCDS will consist of one or two orbiting laser communications terminals capable of demonstrating high data rate (greater than 750Mbps) transmission in a dynamic space environment. Two study teams led by Motorola and Ball Aerospace are currently in the process of conducting a Phase A/B mission definition study of LCDS under contracts with JPL/NASA. The studies consist of future application survey, concept and requirements definition, and a point design of the laser communications flight demonstration. It is planned that a single demonstration system will be developed based on the study results. The Phase A/B study is expected to be completed by the coming June, and the current results of the study are presented in this paper.

  14. Staphylococcus aureus Leukocidin A/B (LukAB) Kills Human Monocytes via Host NLRP3 and ASC when Extracellular, but Not Intracellular

    PubMed Central

    DuMont, Ashley L.; Torres, Victor J.; Duncan, Joseph A.

    2015-01-01

    Staphylococcus aureus infections are a growing health burden worldwide, and paramount to this bacterium’s pathogenesis is the production of virulence factors, including pore-forming leukotoxins. Leukocidin A/B (LukAB) is a recently discovered toxin that kills primary human phagocytes, though the underlying mechanism of cell death is not understood. We demonstrate here that LukAB is a major contributor to the death of human monocytes. Using a variety of in vitro and ex vivo intoxication and infection models, we found that LukAB activates Caspase 1, promotes IL-1β secretion and induces necrosis in human monocytes. Using THP1 cells as a model for human monocytes, we found that the inflammasome components NLRP3 and ASC are required for LukAB-mediated IL-1β secretion and necrotic cell death. S. aureus was shown to kill human monocytes in a LukAB dependent manner under both extracellular and intracellular ex vivo infection models. Although LukAB-mediated killing of THP1 monocytes from extracellular S. aureus requires ASC, NLRP3 and the LukAB-receptor CD11b, LukAB-mediated killing from phagocytosed S. aureus is independent of ASC or NLRP3, but dependent on CD11b. Altogether, this study provides insight into the nature of LukAB-mediated killing of human monocytes. The discovery that S. aureus LukAB provokes differential host responses in a manner dependent on the cellular contact site is critical for the development of anti-infective/anti-inflammatory therapies that target the NLRP3 inflammasome. PMID:26069969

  15. Excimer lasers

    NASA Technical Reports Server (NTRS)

    Palmer, A. J.; Hess, L. D.; Stephens, R. R.

    1976-01-01

    A theoretical and experimental investigation into the possibility of achieving CW discharge pumped excimer laser oscillation is reported. Detailed theoretical modeling of capillary discharge pumping of the XeF and KXe and K2 excimer systems was carried out which predicted the required discharge parameters for reaching laser threshold on these systems. Capillary discharge pumping of the XeF excimer system was investigated experimentally. The experiments revealed a lower excimer level population density than predicted theoretically by about an order of magnitude. The experiments also revealed a fluorine consumption problem in the discharge in agreement with theory.

  16. Airborne laser

    NASA Astrophysics Data System (ADS)

    Lamberson, Steven E.

    2002-06-01

    The US Air Force Airborne Laser (ABL) is an airborne, megawatt-class laser system with a state-of-the-art atmospheric compensation system to destroy enemy ballistic missiles at long ranges. This system will provide both deterrence and defense against the use of such weapons during conflicts. This paper provides an overview of the ABL weapon system including: the notional operational concept, the development approach and schedule, the overall aircraft configuration, the technologies being incorporated in the ABL, and the risk reduction approach being utilized to ensure program success.

  17. Laser Resonator

    NASA Technical Reports Server (NTRS)

    Harper, L. L. (Inventor)

    1983-01-01

    An optical resonator cavity configuration has a unitary mirror with oppositely directed convex and concave reflective surfaces disposed into one fold and concertedly reversing both ends of a beam propagating from a laser rod disposed between two total internal reflection prisms. The optical components are rigidly positioned with perpendicularly crossed virtual rooflines by a compact optical bed. The rooflines of the internal reflection prisms, are arranged perpendicularly to the axis of the laser beam and to the optical axes of the optical resonator components.

  18. Laser barometer

    DOEpatents

    Abercrombie, Kevin R.; Shiels, David; Rash, Tim

    2001-02-06

    A pressure measuring instrument that utilizes the change of the refractive index of a gas as a function of pressure and the coherent nature of a laser light to determine the barometric pressure within an environment. As the gas pressure in a closed environment varies, the index of refraction of the gas changes. The amount of change is a function of the gas pressure. By illuminating the gas with a laser light source, causing the wavelength of the light to change, pressure can be quantified by measuring the shift in fringes (alternating light and dark bands produced when coherent light is mixed) in an interferometer.

  19. Comparative ab initio study of half-Heusler compounds for optoelectronic applications

    NASA Astrophysics Data System (ADS)

    Gruhn, Thomas

    2010-09-01

    For the advancement of optoelectronic applications, such as thin-film solar cells or laser diodes, there is a strong demand for new semiconductor materials with tailored structural and electronic properties. The eight-electron half-Heusler compounds include many promising materials with a big variety of lattice constants and band gaps. So far only a small number of them have been investigated. With the help of ab initio calculations, we have studied all possible configurations of ternary 1:1:1 compounds in the half-Heusler structure. We have investigated 648 half-Heusler materials, including compounds of the types I-I-VI, I-II-V, I-III-IV, II-II-IV, and II-III-III. For all compounds, we have optimized the lattice constant and determined the most stable arrangement of elements on the half-Heusler lattice sites. Preferred configurations and semiconductivities are compared for the different half-Heusler types. A discussion of the lattice geometries provides a parameter-free function for estimating the lattice constants. The calculated band gaps and lattice constants are used to select potential substitute materials for CdS in the buffer layer of CuInSe2 and Cu(In,Ga)Se2 thin-film solar cells.

  20. Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations.

    PubMed

    Mullaney, John C; Zaleski, Daniel P; Tew, David P; Walker, Nicholas R; Legon, Anthony C

    2016-04-18

    An isolated, gas-phase dimer of imidazole is generated through laser vaporisation of a solid rod containing a 1:1 mixture of imidazole and copper in the presence of an argon buffer gas undergoing supersonic expansion. The complex is characterised through broadband rotational spectroscopy and is shown to have a twisted, hydrogen-bonded geometry. Calculations at the CCSD(T)(F12*)/cc-pVDZ-F12 level of theory confirm this to be the lowest-energy conformer of the imidazole dimer. The distance between the respective centres of mass of the imidazole monomer subunits is determined to be 5.2751(1) Å, and the twist angle γ describing rotation of one monomer with respect to the other about a line connecting the centres of mass of the monomers is determined to be 87.9(4)°. Four out of six intermolecular parameters in the model geometry are precisely determined from the experimental rotational constants and are consistent with results calculated ab initio. PMID:26812549

  1. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    SciTech Connect

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.

  2. Connecting the Particles in the Box - Controlled Fusion of Hexamer Nanocrystal Clusters within an AB6 Binary Nanocrystal Superlattice

    PubMed Central

    Treml, Benjamin E.; Lukose, Binit; Clancy, Paulette; Smilgies, Detlef-M; Hanrath, Tobias

    2014-01-01

    Binary nanocrystal superlattices present unique opportunities to create novel interconnected nanostructures by partial fusion of specific components of the superlattice. Here, we demonstrate the binary AB6 superlattice of PbSe and Fe2O3 nanocrystals as a model system to transform the central hexamer of PbSe nanocrystals into a single fused particle. We present detailed structural analysis of the superlattices by combining high-resolution X-ray scattering and electron microscopy. Molecular dynamics simulations show optimum separation of nanocrystals in agreement with the experiment and provide insights into the molecular configuration of surface ligands. We describe the concept of nanocrystal superlattices as a versatile ‘nanoreactor' to create and study novel materials based on precisely defined size, composition and structure of nanocrystals into a mesostructured cluster. We demonstrate ‘controlled fusion' of nanocrystals in the clusters in reactions initiated by thermal treatment and pulsed laser annealing. PMID:25339169

  3. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) PESTICIDE PROGRAMS PROCEDURES AND REQUIREMENTS FOR PLANT-INCORPORATED...

  4. Non Target Effect of Cry1 Ab and Cry Ab x Cry3 Bb1 Bt Transgenic Maize on Orius Insidiosus (Hemiptera: Anthocoridae) Abundance

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Non-target effects of Cry1Ab x CP4 EPSPS and Cry1Ab + Cry3Bb1 x CP4 EPSPS Bt transgenic new maize hybrids on insidious flower bugs [Orius insidiosus (Say)] was studied in Nebraska (Mead, C lay Center, and Concord) during 2007 and 2008. The Bt effect was compared to CP4 EPSPS maize (isoline), convent...

  5. Laser Cladding

    NASA Astrophysics Data System (ADS)

    Lepski, Dietrich; Brückner, Frank

    Laser cladding is a modern technology whose uses include, for example, the creation of protective coatings to reduce wear and corrosion on engine parts and tools. The aircraft and automotive industries are examples of industries in which it is much used. This account considers the theory of a number of aspects of the process in detail. The first to be studied is the interaction of the laser beam directly with the powder that is being deposited; the effects of gravity, beam shadowing, and particle heating are investigated. This is followed by a discussion of the mechanisms by which the particles adhere to the surface of the work piece and are absorbed into it. In order to understand the process, a study of the melt pool and the associated temperature distribution is necessary; it is then possible to infer the final bead geometry. An inevitable consequence of a thermal process such as laser cladding is the induced thermal stress and resulting distortion of the work piece. The fundamentals are discussed, a numerical model presented and in addition a simple heuristic model is given. The use of induction-assisted laser cladding as a means of preventing the formation of cracks is discussed.

  6. Excimer lasers

    NASA Technical Reports Server (NTRS)

    Palmer, A. J.; Hess, L. D.; Stephens, R. R.; Pepper, D. M.

    1977-01-01

    The results of a two-year investigation into the possibility of developing continuous wave excimer lasers are reported. The program included the evaluation and selection of candidate molecular systems and discharge pumping techniques. The K Ar/K2 excimer dimer molecules and the xenon fluoride excimer molecule were selected for study; each used a transverse and capillary discharges pumping technique. Experimental and theoretical studies of each of the two discharge techniques applied to each of the two molecular systems are reported. Discharge stability and fluorine consumption were found to be the principle impediments to extending the XeF excimer laser into the continuous wave regime. Potassium vapor handling problems were the principal difficulty in achieving laser action on the K Ar/K2 system. Of the four molecular systems and pumping techniques explored, the capillary discharge pumped K Ar/K2 system appears to be the most likely candidate for demonstrating continuous wave excimer laser action primarily because of its predicted lower pumping threshold and a demonstrated discharge stability advantage.

  7. Laser iridotomy.

    PubMed

    Perkins, E S

    1970-06-01

    A ruby laser has been used to produce a permeable lesion in the iris to establish a communication between the anterior and posterior chambers. In a preliminary study in nine patients the technique gave satisfactory results in the prophylactic treatment of four cases of incipient closed-angle glaucoma and of two cases of iris bombé following uveitis. PMID:5526615

  8. Laser altimeter

    NASA Technical Reports Server (NTRS)

    1972-01-01

    The development of a laser altimeter for use in the Apollo Lunar Orbital Experiments mission is discussed. The altimeter provides precise measurement of an Apollo vehicle above the lunar surface from an orbit of 40 to 80 nautical miles. The technical characteristics of the altimeter are described. Management of the altimeter development program is analyzed.

  9. Laser capture.

    PubMed

    Potter, S Steven; Brunskill, Eric W

    2012-01-01

    This chapter describes detailed methods used for laser capture microdissection (LCM) of discrete subpopulations of cells. Topics covered include preparing tissue blocks, cryostat sectioning, processing slides, performing the LCM, and purification of RNA from LCM samples. Notes describe the fine points of each operation, which can often mean the difference between success and failure. PMID:22639264

  10. Nanowire Lasers

    NASA Astrophysics Data System (ADS)

    Couteau, C.; Larrue, A.; Wilhelm, C.; Soci, C.

    2015-05-01

    We review principles and trends in the use of semiconductor nanowires as gain media for stimulated emission and lasing. Semiconductor nanowires have recently been widely studied for use in integrated optoelectronic devices, such as light-emitting diodes (LEDs), solar cells, and transistors. Intensive research has also been conducted in the use of nanowires for subwavelength laser systems that take advantage of their quasione- dimensional (1D) nature, flexibility in material choice and combination, and intrinsic optoelectronic properties. First, we provide an overview on using quasi-1D nanowire systems to realize subwavelength lasers with efficient, directional, and low-threshold emission. We then describe the state of the art for nanowire lasers in terms of materials, geometry, andwavelength tunability.Next,we present the basics of lasing in semiconductor nanowires, define the key parameters for stimulated emission, and introduce the properties of nanowires. We then review advanced nanowire laser designs from the literature. Finally, we present interesting perspectives for low-threshold nanoscale light sources and optical interconnects. We intend to illustrate the potential of nanolasers inmany applications, such as nanophotonic devices that integrate electronics and photonics for next-generation optoelectronic devices. For instance, these building blocks for nanoscale photonics can be used for data storage and biomedical applications when coupled to on-chip characterization tools. These nanoscale monochromatic laser light sources promise breakthroughs in nanophotonics, as they can operate at room temperature, can potentially be electrically driven, and can yield a better understanding of intrinsic nanomaterial properties and surface-state effects in lowdimensional semiconductor systems.

  11. Pharmacology of Indole and Indazole Synthetic Cannabinoid Designer Drugs AB-FUBINACA, ADB-FUBINACA, AB-PINACA, ADB-PINACA, 5F-AB-PINACA, 5F-ADB-PINACA, ADBICA, and 5F-ADBICA.

    PubMed

    Banister, Samuel D; Moir, Michael; Stuart, Jordyn; Kevin, Richard C; Wood, Katie E; Longworth, Mitchell; Wilkinson, Shane M; Beinat, Corinne; Buchanan, Alexandra S; Glass, Michelle; Connor, Mark; McGregor, Iain S; Kassiou, Michael

    2015-09-16

    Synthetic cannabinoid (SC) designer drugs based on indole and indazole scaffolds and featuring l-valinamide or l-tert-leucinamide side chains are encountered with increasing frequency by forensic researchers and law enforcement agencies and are associated with serious adverse health effects. However, many of these novel SCs are unprecedented in the scientific literature at the time of their discovery, and little is known of their pharmacology. Here, we report the synthesis and pharmacological characterization of AB-FUBINACA, ADB-FUBINACA, AB-PINACA, ADB-PINACA, 5F-AB-PINACA, 5F-ADB-PINACA, ADBICA, 5F-ADBICA, and several analogues. All synthesized SCs acted as high potency agonists of CB1 (EC50 = 0.24-21 nM) and CB2 (EC50 = 0.88-15 nM) receptors in a fluorometric assay of membrane potential, with 5F-ADB-PINACA showing the greatest potency at CB1 receptors. The cannabimimetic activities of AB-FUBINACA and AB-PINACA in vivo were evaluated in rats using biotelemetry. AB-FUBINACA and AB-PINACA dose-dependently induced hypothermia and bradycardia at doses of 0.3-3 mg/kg, and hypothermia was reversed by pretreatment with a CB1 (but not CB2) antagonist, indicating that these SCs are cannabimimetic in vivo, consistent with anecdotal reports of psychoactivity in humans. PMID:26134475

  12. Macromolecular ab initio phasing enforcing secondary and tertiary structure

    PubMed Central

    Millán, Claudia; Sammito, Massimo; Usón, Isabel

    2015-01-01

    Ab initio phasing of macromolecular structures, from the native intensities alone with no experimental phase information or previous particular structural knowledge, has been the object of a long quest, limited by two main barriers: structure size and resolution of the data. Current approaches to extend the scope of ab initio phasing include use of the Patterson function, density modification and data extrapolation. The authors’ approach relies on the combination of locating model fragments such as polyalanine α-helices with the program PHASER and density modification with the program SHELXE. Given the difficulties in discriminating correct small substructures, many putative groups of fragments have to be tested in parallel; thus calculations are performed in a grid or supercomputer. The method has been named after the Italian painter Arcimboldo, who used to compose portraits out of fruit and vegetables. With ARCIMBOLDO, most collections of fragments remain a ‘still-life’, but some are correct enough for density modification and main-chain tracing to reveal the protein’s true portrait. Beyond α-helices, other fragments can be exploited in an analogous way: libraries of helices with modelled side chains, β-strands, predictable fragments such as DNA-binding folds or fragments selected from distant homologues up to libraries of small local folds that are used to enforce nonspecific tertiary structure; thus restoring the ab initio nature of the method. Using these methods, a number of unknown macromolecules with a few thousand atoms and resolutions around 2 Å have been solved. In the 2014 release, use of the program has been simplified. The software mediates the use of massive computing to automate the grid access required in difficult cases but may also run on a single multicore workstation (http://chango.ibmb.csic.es/ARCIMBOLDO_LITE) to solve straightforward cases. PMID:25610631

  13. GQ Lup Ab Visible & Near-Infrared Photometric Analysis

    SciTech Connect

    Marois, C; Macintosh, B; Barman, T

    2006-08-07

    We have re-analyzed archival HST R and I band images and Subaru CH{sub 4}, H, Ks and L{prime} data of the recently discovered planetary mass companion (PMC) GQ Lup Ab. With these we produce the first R and I band photometry of the companion and fit a radius and effective temperature using detailed model atmospheres. We find an effective temperature of 2338 {+-} 100K, and a radius of 0.37 {+-} 0.05R{sub {circle_dot}} and luminosity of log(L/L{sub {circle_dot}}) = -2.43 {+-} 0.07 (at 140pc). Since we fit wavelengths that span most of the emitted radiation from GQ Lup this luminosity estimate is robust, with uncertainty dominated by the distance uncertainty. The radius obtained for 140pc (0.37R{sub {circle_dot}}) is significantly larger than the one originally derived. The mass of the object is much more model-dependent than the radiative properties, but for the GAIA dusty models we find a mass between 9-20 M{sub Jup}, in the range of the brown dwarf and PMC deuterium burning boundary. Assuming a distance of 140pc, observations fit to 1{sigma} the Baraffe evolution model for a {approx} 15 M{sub Jup} brown dwarf. Additionally, the F606W photometric band is significantly overluminous compared to model predictions. Such overluminosity could be explained by a bright H{alpha} emission from chromospheric activity, interaction with another undetected companion, or accretion. Assuming that GQ Lup Ab has a bright H{alpha} emission line, its H{alpha} emission strength is 10{sup -1.71 {+-} 0.10} L{sub bol}, significantly larger than field late-type dwarfs. GQ Lup Ab might be strongly accreting and still be in its formation phase.

  14. Functional Analysis of DNA Replication Fork Reversal Catalyzed by Mycobacterium tuberculosis RuvAB Proteins*

    PubMed Central

    Khanduja, Jasbeer Singh; Muniyappa, K.

    2012-01-01

    Initially discovered in Escherichia coli, RuvAB proteins are ubiquitous in bacteria and play a dual role as molecular motor proteins responsible for branch migration of the Holliday junction(s) and reversal of stalled replication forks. Despite mounting genetic evidence for a crucial role of RuvA and RuvB proteins in reversal of stalled replication forks, the mechanistic aspects of this process are still not fully understood. Here, we elucidate the ability of Mycobacterium tuberculosis RuvAB (MtRuvAB) complex to catalyze the reversal of replication forks using a range of DNA replication fork substrates. Our studies show that MtRuvAB, unlike E. coli RuvAB, is able to drive replication fork reversal via the formation of Holliday junction intermediates, suggesting that RuvAB-catalyzed fork reversal involves concerted unwinding and annealing of nascent leading and lagging strands. We also demonstrate the reversal of replication forks carrying hemi-replicated DNA, indicating that MtRuvAB complex-catalyzed fork reversal is independent of symmetry at the fork junction. The fork reversal reaction catalyzed by MtRuvAB is coupled to ATP hydrolysis, is processive, and culminates in the formation of an extended reverse DNA arm. Notably, we found that sequence heterology failed to impede the fork reversal activity of MtRuvAB. We discuss the implications of these results in the context of recognition and processing of varied types of replication fork structures by RuvAB proteins. PMID:22094465

  15. Ab Initio Computation of the Energies of Circular Quantum Dots

    SciTech Connect

    Lohne, M. Pedersen; Hagen, Gaute; Hjorth-Jensen, M.; Kvaal, S.; Pederiva, F.

    2011-01-01

    We perform coupled-cluster and diffusion Monte Carlo calculations of the energies of circular quantum dots up to 20 electrons. The coupled-cluster calculations include triples corrections and a renormalized Coulomb interaction defined for a given number of low-lying oscillator shells. Using such a renormalized Coulomb interaction brings the coupled-cluster calculations with triples correlations in excellent agreement with the diffusion Monte Carlo calculations. This opens up perspectives for doing ab initio calculations for much larger systems of electrons.

  16. The implementation of ab initio quantum chemistry calculations on transporters.

    PubMed

    Cooper, M D; Hillier, I H

    1991-06-01

    The RHF and geometry optimization sections of the ab initio quantum chemistry code, GAMESS, have been optimized for a network of parallel microprocessors, Inmos T800-20 transputers, using both indirect and direct SCF techniques. The results indicate great scope for implementation of such codes on small parallel computer systems, very high efficiencies having been achieved, particularly in the cases of direct SCF and geometry optimization with large basis sets. The work, although performed upon one particular parallel system, the Meiko Computing Surface, is applicable to a wide range of parallel systems with both shared and distributed memory. PMID:1919615

  17. Ab initio electronic properties of dual phosphorus monolayers in silicon

    PubMed Central

    2014-01-01

    In the midst of the epitaxial circuitry revolution in silicon technology, we look ahead to the next paradigm shift: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon, investigating the fundamental electronic properties of monolayer pairs. Quantitative band splittings and the electronic density are presented, along with effects of the layers’ relative alignment and comments on disordered systems, and for the first time, the effective electronic widths of such device components are calculated. PMID:25246862

  18. Ab initio vibrational and dielectric properties of Y V O

    NASA Astrophysics Data System (ADS)

    Vali, R.

    2009-10-01

    For the yttrium orthovanadate Y V O with a tetragonal zircon-type structure, the first complete set of Raman-active and IR-active phonon modes has been calculated using ab initio density functional perturbation theory. The calculated IR reflectivity spectra are in good agreement with available experimental data. We report the calculated frequencies of three Raman-active modes that could not be detected experimentally and a new assignment of the experimental Raman data. The contributions of each IR-active phonon modes to static dielectric tensor have been determined.

  19. AB 1007 Full Fuel Cycle Analysis (FFCA) Peer Review

    SciTech Connect

    Rice, D; Armstrong, D; Campbell, C; Lamont, A; Gallegos, G; Stewart, J; Upadhye, R

    2007-01-19

    LLNL is a participant of California's Advanced Energy Pathways (AEP) team funded by DOE (NETL). At the AEP technical review meeting on November 9, 2006. The AB 1007 FFCA team (Appendix A) requested LLNL participate in a peer review of the FFCA reports. The primary contact at the CEC was McKinley Addy. The following reports/presentations were received by LLNL: (1) Full Fuel Cycle Energy and Emissions Assumptions dated September 2006, TIAX; (2) Full Fuel cycle Assessment-Well to Tank Energy Inputs, Emissions, and Water Impacts dated December 2006, TIAX; and (3) Full Fuel Cycle Analysis Assessment dated October 12, 2006, TIAX.

  20. Potential Dependence of Electrochemical Barriers from ab Initio Calculations.

    PubMed

    Chan, Karen; Nørskov, Jens K

    2016-05-01

    We present a simple and computationally efficient method to determine the potential dependence of the activation energies for proton-electron transfer from a single ab initio barrier calculation. We show that the potential dependence of the activation energy is given by the partial charge transferred at the transition state. The method is evaluated against the potential dependence determined explicitly through multiple calculations at varying potential. We show that the transfer coefficient is given by the charge transferred from the initial to transition state, which has significant implications for electrochemical kinetics. PMID:27088442

  1. Ab-Initio Shell Model with a Core

    SciTech Connect

    Lisetskiy, A F; Barrett, B R; Kruse, M; Navratil, P; Stetcu, I; Vary, J P

    2008-06-04

    We construct effective 2- and 3-body Hamiltonians for the p-shell by performing 12{h_bar}{Omega} ab initio no-core shell model (NCSM) calculations for A=6 and 7 nuclei and explicitly projecting the many-body Hamiltonians onto the 0{h_bar}{Omega} space. We then separate these effective Hamiltonians into 0-, 1- and 2-body contributions (also 3-body for A=7) and analyze the systematic behavior of these different parts as a function of the mass number A and size of the NCSM basis space. The role of effective 3- and higher-body interactions for A > 6 is investigated and discussed.

  2. Ab initio Study of He Stability in hcp-Ti

    SciTech Connect

    Dai, Yunya; Yang, Li; Peng, SM; Long, XG; Gao, Fei; Zu, Xiaotao T.

    2010-12-20

    The stability of He in hcp-Ti was studied using ab initio method based on density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms has been used to explain the relative stabilities of He point defects in hcp-Ti. The relative stability of He defects in hcp-Ti is useful for He clustering and bubble nucleation in metal tritides, which provides the basis for development of improved atomistic models.

  3. Ab Initio Calculations Applied to Problems in Metal Ion Chemistry

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry; Arnold, James O. (Technical Monitor)

    1994-01-01

    Electronic structure calculations can provide accurate spectroscopic data (such as molecular structures) vibrational frequencies, binding energies, etc.) that have been very useful in explaining trends in experimental data and in identifying incorrect experimental measurements. In addition, ab initio calculations. have given considerable insight into the many interactions that make the chemistry of transition metal systems so diverse. In this review we focus on cases where calculations and experiment have been used to solve interesting chemical problems involving metal ions. The examples include cases where theory was used to differentiate between disparate experimental values and cases where theory was used to explain unexpected experimental results.

  4. Ab initio study of hydrogen on beryllium surfaces

    NASA Astrophysics Data System (ADS)

    Bachurin, D. V.; Vladimirov, P. V.

    2015-11-01

    Static ab initio calculations were performed for five principal hexagonal close-packed beryllium surfaces: basal, prismatic (type I and II) and pyramidal (type I and II). The basal plane was found to be the most energetically favorable, while the energies of the prismatic (type I) and pyramidal (type I) planes were slightly higher followed by the type II planes. Beryllium is known to show extreme interlayer distance relaxation near the surface. Up to five outermost atomic layers were involved in surface relaxation. The presence of hydrogen on the beryllium surfaces led to a noticeable reduction of the surface energy.

  5. An improved ab initio structure for fluorine peroxide (FOOF)

    NASA Astrophysics Data System (ADS)

    Mack, Hans-Georg; Oberhammer, Heinz

    1988-03-01

    Ab initio calculations with the 6-31G* and Dunning (9s5p/4s2p) basis sets augmented with p and d functions at various levels of theory (RHF, MP2, MP3, and MP4) were carried out on F 2O 2. The best result was obtained at the MP2 level with the Dunning basis plus one set of d functions on fluorine and two sets of d functions on oxygen. These calculations reproduce the experimental bond lengths to within 0.01 Å and the angles to within the experimental uncertainties.

  6. Ab initio study of neutron drops with chiral Hamiltonians

    NASA Astrophysics Data System (ADS)

    Potter, H. D.; Fischer, S.; Maris, P.; Vary, J. P.; Binder, S.; Calci, A.; Langhammer, J.; Roth, R.

    2014-12-01

    We report ab initio calculations for neutron drops in a 10 MeV external harmonic-oscillator trap using chiral nucleon-nucleon plus three-nucleon interactions. We present total binding energies, internal energies, radii and odd-even energy differences for neutron numbers N = 2- 18 using the no-core shell model with and without importance truncation. Furthermore, we present total binding energies for N = 8 , 16 , 20 , 28 , 40 , 50 obtained in a coupled-cluster approach. Comparisons with quantum Monte Carlo results, where available, using Argonne v8‧ with three-nucleon interactions reveal important dependences on the chosen Hamiltonian.

  7. Ab-initio study of transition metal hydrides

    SciTech Connect

    Sharma, Ramesh; Shukla, Seema Dwivedi, Shalini Sharma, Yamini

    2014-04-24

    We have performed ab initio self consistent calculations based on Full potential linearized augmented plane wave (FP-LAPW) method to investigate the optical and thermal properties of yttrium hydrides. From the band structure and density of states, the optical absorption spectra and specific heats have been calculated. The band structure of Yttrium metal changes dramatically due to hybridization of Y sp orbitals with H s orbitals and there is a net charge transfer from metal to hydrogen site. The electrical resistivity and specific heats of yttrium hydrides are lowered but the thermal conductivity is slightly enhanced due to increase in scattering from hydrogen sites.

  8. Antigen identification and characterization of lung cancer specific monoclonal antibodies produced by mAb proteomics.

    PubMed

    Wang, Dongdong; Hincapie, Marina; Guergova-Kuras, Mariana; Kadas, Janos; Takacs, Laszlo; Karger, Barry L

    2010-04-01

    A mass spectrometric (MS)-based strategy for antigen (Ag) identification and characterization of globally produced monoclonal antibodies (mAbs) is described. Mice were immunized with a mixture of native glycoproteins, isolated from the pooled plasma of patients with nonsmall cell lung cancer (NSCLC), to generate a library of IgG-secreting hybridomas. Prior to immunization, the pooled NSCLC plasma was subjected to 3-sequential steps of affinity fractionation, including high abundant plasma protein depletion, glycoprotein enrichment, and polyclonal antibody affinity chromatography normalization. In this paper, to demonstrate the high quality of the globally produced mAbs, we selected 3 mAbs of high differentiating power against a matched, pooled normal plasma sample. After production of large quantities of the mAbs from ascites fluids, Ag identification was achieved by immunoaffinity purification, SDS-PAGE, Western blotting, and MS analysis of in-gel digest products. One antigen was found to be complement factor H, and the other two were mapped to different subunits of haptoglobin (Hpt). The 2 Hpt mAbs were characterized in detail to assess the quality of the mAbs produced by the global strategy. The affinity of one of the mAbs to the Hpt native tetramer form was found to have a K(D) of roughly 10(-9) M and to be 2 orders of magnitude lower than the reduced form, demonstrating the power of the mAb proteomics technology in generating mAbs to the natural form of the proteins in blood. The binding of this mAb to the beta-chain of haptoglobin was also dependent on glycosylation on this chain. The characterization of mAbs in this work reveals that the global mAb proteomics process can generate high-quality lung cancer specific mAbs capable of recognizing proteins in their native state. PMID:20146545

  9. Antigen Identification and Characterization of Lung Cancer Specific Monoclonal Antibodies Produced by mAb Proteomics

    PubMed Central

    Wang, Dongdong; Hincapie, Marina; Guergova-Kuras, Mariana; Kadas, Janos; Takacs, Laszlo; Karger, Barry L.

    2010-01-01

    A mass spectrometric (MS)-based strategy for antigen (Ag) identification and characterization of globally produced monoclonal antibodies (mAbs) is described. Mice were immunized with a mixture of native glycoproteins, isolated from the pooled plasma of patients with non-small cell lung cancer (NSCLC), to generate a library of IgG-secreting hybridomas. Prior to immunization, the pooled NSCLC plasma was subjected to 3-sequential steps of affinity fractionation, including high abundant plasma protein depletion, glycoprotein enrichment and polyclonal antibody affinity chromatography normalization. In this paper, in order to demonstrate the high quality of the globally produced mAbs, we selected 3 mAbs of high differentiating power against a matched, pooled normal plasma sample. After production of large quantities of the mAbs from ascites fluids, Ag identification was achieved by immunoaffinity purification, SDS-PAGE, Western blotting and MS analysis of in-gel digest products. One antigen was found to be complement factor H, and the other two were mapped to different subunits of haptoglobin (Hpt). The 2 Hpt mAbs were characterized in detail in order to assess the quality of the mAbs produced by the global strategy. The affinity of one of the mAbs to the Hpt native tetramer form was found to have a KD of roughly 10−9 M and to be 2 orders of magnitude lower than the reduced form, demonstrating the power of the mAb proteomics technology in generating mAbs to the natural form of the proteins in blood. The binding of this mAb to the β-chain of haptoglobin was also dependent on glycosylation on this chain. The characterization of mAbs in this work reveals that the global mAb proteomics process can generate high-quality lung cancer specific mAbs capable of recognizing proteins in their native state. PMID:20146545

  10. Laser weapons. II - Strategic laser weapons

    NASA Astrophysics Data System (ADS)

    Hecht, J.

    1982-07-01

    Potential strategic missions for laser weapons, particularly those involving space-based lasers, are discussed. The functions of space-based lasers and the history of their conceptual development are summarized, and the problems of implementing such systems, including the building of a suitable laser and power source, and resolving the problem of optics, are discussed. Ongoing development programs are described, and the contrasting views of the necessity and usefulness of strategic laser systems are set forth.

  11. Laser radiometer

    SciTech Connect

    Stein, A.; Kaldor, A.; Rabinowitz, P.

    1983-11-29

    The present invention teaches a unique laser radiometer capable of accurately measuring the radiation temperature of a radiant surface and independently measuring the surface's emissivity. A narrow-band radiometer is combined with a laser reflectometer to measure concurrently radiance and emissivity of a remote, hot surface. Together, radiance and emissivity yield the true surface temperature of the remote target. A narrow receiver bandwidth is attained by one of two methods; (a) heterodyne detection or (b) optical filtering. A direct measurement of emissivity is used to adjust the value obtained for the thermal radiation signal to substantially enhance the accuracy of the temperature measurement for a given subject surface. The technique provides substantially high detection sensitivity over a very narrow spectral bandwidth.

  12. Ab initio study of hot electrons in GaAs.

    PubMed

    Bernardi, Marco; Vigil-Fowler, Derek; Ong, Chin Shen; Neaton, Jeffrey B; Louie, Steven G

    2015-04-28

    Hot carrier dynamics critically impacts the performance of electronic, optoelectronic, photovoltaic, and plasmonic devices. Hot carriers lose energy over nanometer lengths and picosecond timescales and thus are challenging to study experimentally, whereas calculations of hot carrier dynamics are cumbersome and dominated by empirical approaches. In this work, we present ab initio calculations of hot electrons in gallium arsenide (GaAs) using density functional theory and many-body perturbation theory. Our computed electron-phonon relaxation times at the onset of the Γ, L, and X valleys are in excellent agreement with ultrafast optical experiments and show that the ultrafast (tens of femtoseconds) hot electron decay times observed experimentally arise from electron-phonon scattering. This result is an important advance to resolve a controversy on hot electron cooling in GaAs. We further find that, contrary to common notions, all optical and acoustic modes contribute substantially to electron-phonon scattering, with a dominant contribution from transverse acoustic modes. This work provides definitive microscopic insight into hot electrons in GaAs and enables accurate ab initio computation of hot carriers in advanced materials. PMID:25870287

  13. Electrocatalytic reduction of nitrate and selenate by NapAB.

    PubMed

    Gates, Andrew J; Butler, Clive S; Richardson, David J; Butt, Julea N

    2011-01-01

    Bacterial cellular metabolism is renowned for its metabolic diversity and adaptability. However, certain environments present particular challenges. Aerobic metabolism of highly reduced carbon substrates by soil bacteria such as Paracoccus pantotrophus presents one such challenge since it may result in excessive electron delivery to the respiratory redox chain when compared with the availability of terminal oxidant, O2. The level of a periplasmic ubiquinol-dependent nitrate reductase, NAP, is up-regulated in the presence of highly reduced carbon substrates. NAP oxidizes ubiquinol at the periplasmic face of the cytoplasmic membrane and reduces nitrate in the periplasm. Thus its activity counteracts the accumulation of excess reducing equivalents in ubiquinol, thereby maintaining the redox poise of the ubiquinone/ubiquinol pool without contributing to the protonmotive force across the cytoplasmic membrane. Although P. pantotrophus NapAB shows a high level of substrate specificity towards nitrate, the enzyme has also been reported to reduce selenate in spectrophotometric solution assays. This transaction draws on our current knowledge concerning the bacterial respiratory nitrate reductases and extends the application of PFE (protein film electrochemistry) to resolve and quantify the selenate reductase activity of NapAB. PMID:21265780

  14. Ab initio dynamics of the cytochrome P450 hydroxylation reaction

    PubMed Central

    Elenewski, Justin E.; Hackett, John C

    2015-01-01

    The iron(IV)-oxo porphyrin π-cation radical known as Compound I is the primary oxidant within the cytochromes P450, allowing these enzymes to affect the substrate hydroxylation. In the course of this reaction, a hydrogen atom is abstracted from the substrate to generate hydroxyiron(IV) porphyrin and a substrate-centered radical. The hydroxy radical then rebounds from the iron to the substrate, yielding the hydroxylated product. While Compound I has succumbed to theoretical and spectroscopic characterization, the associated hydroxyiron species is elusive as a consequence of its very short lifetime, for which there are no quantitative estimates. To ascertain the physical mechanism underlying substrate hydroxylation and probe this timescale, ab initio molecular dynamics simulations and free energy calculations are performed for a model of Compound I catalysis. Semiclassical estimates based on these calculations reveal the hydrogen atom abstraction step to be extremely fast, kinetically comparable to enzymes such as carbonic anhydrase. Using an ensemble of ab initio simulations, the resultant hydroxyiron species is found to have a similarly short lifetime, ranging between 300 fs and 3600 fs, putatively depending on the enzyme active site architecture. The addition of tunneling corrections to these rates suggests a strong contribution from nuclear quantum effects, which should accelerate every step of substrate hydroxylation by an order of magnitude. These observations have strong implications for the detection of individual hydroxylation intermediates during P450 catalysis. PMID:25681906

  15. Three-cluster dynamics within an ab initio framework

    DOE PAGESBeta

    Quaglioni, Sofia; Romero-Redondo, Carolina; Navratil, Petr

    2013-09-26

    In this study, we introduce a fully antisymmetrized treatment of three-cluster dynamics within the ab initio framework of the no-core shell model/resonating-group method. Energy-independent nonlocal interactions among the three nuclear fragments are obtained from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with bound-state boundary conditions by means of the hyperspherical-harmonic method on a Lagrange mesh. We discuss the formalism in detail and give algebraic expressions for systems of two single nucleons plus a nucleus. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we apply the method to amore » 4He+n+n description of 6He and compare the results to experiment and to a six-body diagonalization of the Hamiltonian performed within the harmonic-oscillator expansions of the no-core shell model. Differences between the two calculations provide a measure of core (4He) polarization effects.« less

  16. Oxidation of GaN: An ab initio thermodynamic approach

    NASA Astrophysics Data System (ADS)

    Jackson, Adam J.; Walsh, Aron

    2013-10-01

    GaN is a wide-band-gap semiconductor used in high-efficiency light-emitting diodes and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapor phase, and oxygen may be included at this stage. Oxidation represents a potential path for tuning its properties without introducing more exotic elements or extreme processing conditions. In this work, ab initio computational methods are used to examine the energy potentials and electronic properties of different extents of oxidation in GaN. Solid-state vibrational properties of Ga, GaN, Ga2O3, and a single substitutional oxygen defect have been studied using the harmonic approximation with supercells. A thermodynamic model is outlined which combines the results of ab initio calculations with data from experimental literature. This model allows free energies to be predicted for arbitrary reaction conditions within a wide process envelope. It is shown that complete oxidation is favorable for all industrially relevant conditions, while the formation of defects can be opposed by the use of high temperatures and a high N2:O2 ratio.

  17. Ab initio thermodynamic model for magnesium carbonates and hydrates.

    PubMed

    Chaka, Anne M; Felmy, Andrew R

    2014-09-01

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first-principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogues of Ca-based hydrated carbonates monohydrocalcite and ikaite, which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation. PMID:24679248

  18. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogs of Ca-based hydrated carbonates monohydrocalcite and ikaite which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.

  19. 4He Thermophysical Properties: New Ab Initio Calculations

    PubMed Central

    Hurly, John J.; Mehl, James B.

    2007-01-01

    Since 2000, atomic physicists have reduced the uncertainty of the helium-helium “ab initio” potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ07, (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of 4He from 1 K to 10,000 K, and (3), analyze the uncertainties of the thermophysical properties that propagate from the uncertainty of ϕ07 and from the Born-Oppenheimer approximation of the electron-nucleon quantum mechanical system. We correct minor errors in a previous publication [J. J. Hurly and M. R. Moldover, J. Res. Nat. Inst. Standards Technol. 105, 667 (2000)] and compare our results with selected data published after 2000. The ab initio results tabulated here can serve as standards for the measurement of thermophysical properties. PMID:27110456

  20. Ab initio prediction of the critical thickness of a precipitate

    NASA Astrophysics Data System (ADS)

    Sampath, S.; Janisch, R.

    2013-09-01

    Segregation and precipitation of second phases in metals and metallic alloys is an important phenomenon that has a strong influence on the mechanical properties of the material. Models exist that describe the growth of coherent, semi-coherent and incoherent precipitates. One important parameter of these models is the energy of the interface between matrix and precipitate. In this work we apply ab initio density functional theory calculations to obtain this parameter and to understand how it depends on chemical composition and mechanical strain at the interface. Our example is a metastable Mo-C phase, the body-centred tetragonal structure, which exists as a semi-coherent precipitate in body-centred cubic molybdenum. The interface of this precipitate is supposed to change from coherent to semi-coherent during the growth of the precipitate. We predict the critical thickness of the precipitate by calculating the different contributions to a semi-coherent interface energy by means of ab initio density functional theory calculations. The parameters in our model include the elastic strain energy stored in the precipitate, as well as a misfit dislocation energy that depends on the dislocation core width and the dislocation spacing. Our predicted critical thickness agrees well with experimental observations.

  1. Ab initio dynamics of the cytochrome P450 hydroxylation reaction

    NASA Astrophysics Data System (ADS)

    Elenewski, Justin E.; Hackett, John C.

    2015-02-01

    The iron(IV)-oxo porphyrin π-cation radical known as Compound I is the primary oxidant within the cytochromes P450, allowing these enzymes to affect the substrate hydroxylation. In the course of this reaction, a hydrogen atom is abstracted from the substrate to generate hydroxyiron(IV) porphyrin and a substrate-centered radical. The hydroxy radical then rebounds from the iron to the substrate, yielding the hydroxylated product. While Compound I has succumbed to theoretical and spectroscopic characterization, the associated hydroxyiron species is elusive as a consequence of its very short lifetime, for which there are no quantitative estimates. To ascertain the physical mechanism underlying substrate hydroxylation and probe this timescale, ab initio molecular dynamics simulations and free energy calculations are performed for a model of Compound I catalysis. Semiclassical estimates based on these calculations reveal the hydrogen atom abstraction step to be extremely fast, kinetically comparable to enzymes such as carbonic anhydrase. Using an ensemble of ab initio simulations, the resultant hydroxyiron species is found to have a similarly short lifetime, ranging between 300 fs and 3600 fs, putatively depending on the enzyme active site architecture. The addition of tunneling corrections to these rates suggests a strong contribution from nuclear quantum effects, which should accelerate every step of substrate hydroxylation by an order of magnitude. These observations have strong implications for the detection of individual hydroxylation intermediates during P450 catalysis.

  2. Ab initio dynamics of the cytochrome P450 hydroxylation reaction

    SciTech Connect

    Elenewski, Justin E.; Hackett, John C

    2015-02-14

    The iron(IV)-oxo porphyrin π-cation radical known as Compound I is the primary oxidant within the cytochromes P450, allowing these enzymes to affect the substrate hydroxylation. In the course of this reaction, a hydrogen atom is abstracted from the substrate to generate hydroxyiron(IV) porphyrin and a substrate-centered radical. The hydroxy radical then rebounds from the iron to the substrate, yielding the hydroxylated product. While Compound I has succumbed to theoretical and spectroscopic characterization, the associated hydroxyiron species is elusive as a consequence of its very short lifetime, for which there are no quantitative estimates. To ascertain the physical mechanism underlying substrate hydroxylation and probe this timescale, ab initio molecular dynamics simulations and free energy calculations are performed for a model of Compound I catalysis. Semiclassical estimates based on these calculations reveal the hydrogen atom abstraction step to be extremely fast, kinetically comparable to enzymes such as carbonic anhydrase. Using an ensemble of ab initio simulations, the resultant hydroxyiron species is found to have a similarly short lifetime, ranging between 300 fs and 3600 fs, putatively depending on the enzyme active site architecture. The addition of tunneling corrections to these rates suggests a strong contribution from nuclear quantum effects, which should accelerate every step of substrate hydroxylation by an order of magnitude. These observations have strong implications for the detection of individual hydroxylation intermediates during P450 catalysis.

  3. AB INITIO SIMULATIONS FOR MATERIAL PROPERTIES ALONG THE JUPITER ADIABAT

    SciTech Connect

    French, Martin; Becker, Andreas; Lorenzen, Winfried; Nettelmann, Nadine; Bethkenhagen, Mandy; Redmer, Ronald; Wicht, Johannes

    2012-09-15

    We determine basic thermodynamic and transport properties of hydrogen-helium-water mixtures for the extreme conditions along Jupiter's adiabat via ab initio simulations, which are compiled in an accurate and consistent data set. In particular, we calculate the electrical and thermal conductivity, the shear and longitudinal viscosity, and diffusion coefficients of the nuclei. We present results for associated quantities like the magnetic and thermal diffusivity and the kinematic shear viscosity along an adiabat that is taken from a state-of-the-art interior structure model. Furthermore, the heat capacities, the thermal expansion coefficient, the isothermal compressibility, the Grueneisen parameter, and the speed of sound are calculated. We find that the onset of dissociation and ionization of hydrogen at about 0.9 Jupiter radii marks a region where the material properties change drastically. In the deep interior, where the electrons are degenerate, many of the material properties remain relatively constant. Our ab initio data will serve as a robust foundation for applications that require accurate knowledge of the material properties in Jupiter's interior, e.g., models for the dynamo generation.

  4. Entropy of Liquid Water from Ab Initio Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Spanu, Leonardo; Zhang, Cui; Galli, Giulia

    2012-02-01

    The debate on the structural properties of water has been mostly based on the calculation of pair correlation functions. However, the simulation of thermodynamic and spectroscopic quantities may be of great relevance for the characterization of liquid water properties. We have computed the entropy of liquid water using a two-phase thermodynamic model and trajectories generated by ab initio molecular dynamics simulations [1]. In an attempt to better understand the performance of several density functionals in simulating liquid water, we have performed ab initio molecular dynamics using semilocal, hybrid [2] and van der Waals density functionals [3]. We show that in all cases, at the experimental equilibrium density and at temperatures in the vicinity of 300 K, the computed entropies are underestimated, with respect to experiment, and the liquid exhibits a degree of tetrahedral order higher than in experiments. We also discuss computational strategies to simulate spectroscopic properties of water, including infrared and Raman spectra.[4pt] [1] C.Zhang, L.Spanu and G.Galli, J.Phys.Chem. B 2011 (in press)[0pt] [2] C.Zhang, D.Donadio, F.Gygi and G.Galli, J. Chem. Theory Comput. 7, 1443 (2011)[0pt] [3] C.Zhang, J.Wu, G.Galli and F.Gygi, J. Chem. Theory Comput. 7, 3061 (2011)

  5. Unified ab initio approaches to nuclear structure and reactions

    NASA Astrophysics Data System (ADS)

    Navrátil, Petr; Quaglioni, Sofia; Hupin, Guillaume; Romero-Redondo, Carolina; Calci, Angelo

    2016-05-01

    The description of nuclei starting from the constituent nucleons and the realistic interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of the nuclear forces, with two-, three- and possibly higher many-nucleon components, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD-employing Hamiltonians constructed within chiral effective field theory. After a brief overview of the field, we focus on ab initio many-body approaches—built upon the no-core shell model—that are capable of simultaneously describing both bound and scattering nuclear states, and present results for resonances in light nuclei, reactions important for astrophysics and fusion research. In particular, we review recent calculations of resonances in the 6He halo nucleus, of five- and six-nucleon scattering, and an investigation of the role of chiral three-nucleon interactions in the structure of 9Be. Further, we discuss applications to the 7Be {({{p}},γ )}8{{B}} radiative capture. Finally, we highlight our efforts to describe transfer reactions including the 3H{({{d}},{{n}})}4He fusion.

  6. Ab initio tight-binding Hamiltonian for transition metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Fang, Shiang; Kuate Defo, Rodrick; Shirodkar, Sharmila N.; Lieu, Simon; Tritsaris, Georgios A.; Kaxiras, Efthimios

    2015-11-01

    We present an accurate ab initio tight-binding Hamiltonian for the transition metal dichalcogenides, MoS2, MoSe2, WS2, WSe2, with a minimal basis (the d orbitals for the metal atoms and p orbitals for the chalcogen atoms) based on a transformation of the Kohn-Sham density functional theory Hamiltonian to a basis of maximally localized Wannier functions. The truncated tight-binding Hamiltonian, with only on-site, first, and partial second neighbor interactions, including spin-orbit coupling, provides a simple physical picture and the symmetry of the main band-structure features. Interlayer interactions between adjacent layers are modeled by transferable hopping terms between the chalcogen p orbitals. The full-range tight-binding Hamiltonian can be reduced to hybrid-orbital k .p effective Hamiltonians near the band extrema that capture important low-energy excitations. These ab initio Hamiltonians can serve as the starting point for applications to interacting many-body physics including optical transitions and Berry curvature of bands, of which we give some examples.

  7. A package for the ab-initio calculation of one- and two-photon cross sections of two-electron atoms, using a CI B-splines method

    NASA Astrophysics Data System (ADS)

    Nikolopoulos, L. A. A.

    2003-02-01

    A package is presented for the fully ab-initio calculation of one- and two-photon ionization cross sections for two-electron atomic systems (H -, He, Mg, Ca, …) under strong laser fields, within lowest-order perturbation theory (LOPT) and in the dipole approximation. The atomic structure is obtained through configuration interaction (CI) of antisymmetrized two-electron states expanded in a B-spline finite basis. The formulation of the theory and the relevant codes presented here represent the accumulation of work over the last ten years [1-11,13-15]. Extensions to more than two-photon ionization is straightforward. Calculation is possible for both the length and velocity form of the laser-atom interaction operator. The package is mainly, written in standard FORTRAN language and uses the publicly available libraries SLATEC, LAPACK and BLAS.

  8. Heterodyne laser diagnostic system

    DOEpatents

    Globig, Michael A.; Johnson, Michael A.; Wyeth, Richard W.

    1990-01-01

    The heterodyne laser diagnostic system includes, in one embodiment, an average power pulsed laser optical spectrum analyzer for determining the average power of the pulsed laser. In another embodiment, the system includes a pulsed laser instantaneous optical frequency measurement for determining the instantaneous optical frequency of the pulsed laser.

  9. Infrared Lasers in Chemistry.

    ERIC Educational Resources Information Center

    John, Phillip

    1982-01-01

    Selected infrared laser chemistry topics are discussed including carbon dioxide lasers, infrared quanta and molecules, laser-induced chemistry, structural isomerization (laser purification, sensitized reactions, and dielectric breakdown), and fundamental principles of laser isotope separation, focusing on uranium isotope separation. (JN)

  10. Making a Laser Level

    ERIC Educational Resources Information Center

    Hawkins, Harry

    2004-01-01

    This article describes how to construct a laser level. This laser level can be made using a typical 4' (or shorter) bubble level and a small laser point. The laser unit is detachable, so the bubble level can also be used in the conventional way. However, the laser level works better than a simple bubble level. Making this inexpensive device is an…

  11. Improved radioimaging and tumor localization with monoclonal F(ab')2

    SciTech Connect

    Wahl, R.L.; Parker, C.W.; Philpott, G.W.

    1983-04-01

    Monoclonal anti-tumor antibodies have great promise for radioimmunodetection and localization of tumors. Fab and F(ab')2 fragments, which lack the Fc fragment of antibody (Ab), are cleared more rapidly from the circulation and may have less nonspecific tissue binding than intact Ab. In radioimaging studies using a murine monoclonal antibody to carcinoembryonic antigen in a human colon carcinoma xenografted into hamsters, F(ab')2 fragments were shown superior to Fab fragments and intact antibody for scintiscanning. In double-label experiments with anti-CEA antibody and control monoclonal IgG, F(ab')2 fragments were found to give better and more rapid specific tumor localization than intact antibody or Fab fragments. F(ab')2 fragments offer significant promise for tumor imaging and possibly therapy.

  12. ABS polymer electroless plating through a one-step poly(acrylic acid) covalent grafting.

    PubMed

    Garcia, Alexandre; Berthelot, Thomas; Viel, Pascal; Mesnage, Alice; Jégou, Pascale; Nekelson, Fabien; Roussel, Sébastien; Palacin, Serge

    2010-04-01

    A new, efficient, palladium- and chromium-free process for the electroless plating of acrylonitrile-butadiene-styrene (ABS) polymers has been developed. The process is based on the ion-exchange properties of poly(acrylic acid) (PAA) chemically grafted onto ABS via a simple and one-step method that prevents using classical surface conditioning. Hence, ABS electroless plating can be obtained in three steps, namely: (i) the grafting of PAA onto ABS, (ii) the copper Cu(0) seeding of the ABS surface, and (iii) the nickel or copper metallization using commercial-like electroless plating bath. IR, XPS, and SEM were used to characterize each step of the process, and the Cu loading was quantified by atomic absorption spectroscopy. This process successfully compares with the commercial one based on chromic acid etching and palladium-based seed layer, because the final metallic layer showed excellent adhesion with the ABS substrate. PMID:20361751

  13. Millimeter observations and modeling of the AB Aur system

    NASA Astrophysics Data System (ADS)

    Semenov, Dmitry A.; Pavlyuchenkov, Yaroslav N.; Schreyer, Katharina; Henning, Thomas K.; Dullemond, Cornelius; Bacmann, Aurore

    We present the results of millimeter observations and first comprehensive physical, chemical and radiative transfer model of the AB Aur circumstellar disk and surrounding envelope. This system is studied at low (~ 10") resolution by observing CO, C18O, CS, HCO+, DCO+, H2CO, HCN, HNC, and SiO rotational lines with the IRAM 30-m antenna. At higher ≈ 5" resolution, the AB Aur disk is resolved in the HCO+(1-0) transition with the Plateau de Bure interferometer. The AB Aur system is modeled as a 2D flared disk with a vertical temperature gradient, surrounded by an isothermal spherical envelope with a shadowed midplane and two unshielded cones. Using this model together with a gas-grain chemical network including surface reactions, time-dependent molecular abundances are calculated. Finally, a 2D non-LTE line radiative transfer code is applied to compute level populations (Fig. 1) and beam-convolved interferometric map and single-dish spectra of the HCO+(1-0), HCO+(3-2), CO(2-1), C18O(2-1), CS(2-1), and CS(5-4) lines. Our disk model successfully reproduces observed interferometric HCO+(1-0) data (see Fig. 2), thus constraining the following disk properties: (1) the inclination angle ι = 17+6-3◦, (2) the position angle φ = 80 x 30◦, (3) the size Rout = 400 x 200 AU, (4) the mass Mdisk = 1.3 × 10-2 Msol (with a factor of ~ 7 uncertainty), and (5) that the disk is rotating. Indirect evidence for a local clumpiness of the AB Aur disk at ~ 600 AU is found. We synthesize the single-dish spectra for three different cases, namely, for the disk model, for the envelope model, and for their combination. An overall agreement between all modeled and acquired line intensities, widths, and profiles is achieved for the latter model, with the exception of the CS(5-4) data that require presence of dense clumpy structures in the model. It allows to constrain the physical structure of the inner envelope: (1) its average temperature is 35±14 K, (2) the density decreases with the

  14. Project LASER

    NASA Technical Reports Server (NTRS)

    1990-01-01

    NASA formally launched Project LASER (Learning About Science, Engineering and Research) in March 1990, a program designed to help teachers improve science and mathematics education and to provide 'hands on' experiences. It featured the first LASER Mobile Teacher Resource Center (MTRC), is designed to reach educators all over the nation. NASA hopes to operate several MTRCs with funds provided by private industry. The mobile unit is a 22-ton tractor-trailer stocked with NASA educational publications and outfitted with six work stations. Each work station, which can accommodate two teachers at a time, has a computer providing access to NASA Spacelink. Each also has video recorders and photocopy/photographic equipment for the teacher's use. MTRC is only one of the five major elements within LASER. The others are: a Space Technology Course, to promote integration of space science studies with traditional courses; the Volunteer Databank, in which NASA employees are encouraged to volunteer as tutors, instructors, etc; Mobile Discovery Laboratories that will carry simple laboratory equipment and computers to provide hands-on activities for students and demonstrations of classroom activities for teachers; and the Public Library Science Program which will present library based science and math programs.

  15. Cry1Ab protein from Bacillus thuringiensis and MON810 cry1Ab-transgenic maize exerts no adjuvant effect after airway exposure.

    PubMed

    Andreassen, M; Bøhn, T; Wikmark, O-G; Van den Berg, J; Løvik, M; Traavik, T; Nygaard, U C

    2015-03-01

    The genetically modified (GM) maize event MON810 has been inserted with a processed version of the transgene, cry1Ab, derived from the soil bacterium Bacillus thuringiensis (Bt) to express proteins with insecticidal properties. Such proteins may introduce new allergens and also act as adjuvants that promote allergic responses. While focus has been on safe consumption and hence the oral exposure to GM food and feed, little is known regarding inhalation of pollen and desiccated airborne plant material from GM crops. The aim of this study was to investigate whether plant material from the Cry1Ab-expressing maize variety MON810, or trypsin-activated Cry1Ab (trypCry1Ab) protein produced in recombinant bacteria, may act as adjuvants against the allergen ovalbumin (OVA) in a mouse model of airway allergy. A clear proallergic adjuvant effect of the mucosal adjuvant cholera toxin (CT) was demonstrated, determined as increased specific IgE, eosinophils and Th2 cytokines in MLN cell supernates, while no elevation in OVA-specific antibodies or cytokine release from MLN cells after stimulation with OVA were observed in mice receiving Cry1Ab-containing plant materials or the trypCry1Ab protein. Our data suggest that Cry1Ab proteins had no detectable systemic adjuvant effect in mice after airway exposure. Further experiments with purified plant proteins, as well as long-term exposures needs be conducted to further evaluate exposures experienced in real-life situations. PMID:25564738

  16. Laser Isotope Separation Employing Condensation Repression

    SciTech Connect

    Eerkens, Jeff W.; Miller, William H.

    2004-09-15

    Molecular laser isotope separation (MLIS) techniques using condensation repression (CR) harvesting are reviewed and compared with atomic vapor laser isotope separation (AVLIS), gaseous diffusion (DIF), ultracentrifuges (UCF), and electromagnetic separations (EMS). Two different CR-MLIS or CRISLA (Condensation Repression Isotope Separation by Laser Activation) approaches have been under investigation at the University of Missouri (MU), one involving supersonic super-cooled free jets and dimer formation, and the other subsonic cold-wall condensation. Both employ mixtures of an isotopomer (e.g. {sup i}QF{sub 6}) and a carrier gas, operated at low temperatures and pressures. Present theories of VT relaxation, dimerization, and condensation are found to be unsatisfactory to explain/predict experimental CRISLA results. They were replaced by fundamentally new models that allow ab-initio calculation of isotope enrichments and predictions of condensation parameters for laser-excited and non-excited vapors which are in good agreement with experiment. Because of supersonic speeds, throughputs for free-jet CRISLA are a thousand times higher than cold-wall CRISLA schemes, and thus preferred for large-quantity Uranium enrichments. For small-quantity separations of (radioactive) medical isotopes, the simpler coldwall CRISLA method may be adequate.

  17. Laser nitriding and laser carburizing of surfaces

    NASA Astrophysics Data System (ADS)

    Schaaf, Peter

    2003-11-01

    Laser irradiation of surfaces with short pulses in reactive atmospheres (nitrogen, methane) can lead to very effective nitrification and carburization via complicated laser-surface-gas-plasma-interactions. This laser nitriding and laser carburizing and their basic underlying phenomena will be presented and partly explained by results of example materials (iron, titanium, aluminum, silicon) where nitride and carbide coatings can be formed by fast and easily by Excimer Laser, Nd:YAG laser, Free Electron Laser and also by femtosecond Ti:sapphire laser. This implies laser pulse durations from the nanosecond to the femtosecond regime and wavelengths from ultra-violet to infrared. The resulting surfaces, thin films, coatings and their properties are investigated by combining Mossbauer Spectroscopy, x-ray diffraction, x-ray absorption spectroscopy, Nanoindentation, Resonant Nuclear Reaction Analysis, and Rutherford Backscattering Spectroscopy.

  18. Comparative Study of Electroless Copper Film on Different Self-Assembled Monolayers Modified ABS Substrate

    PubMed Central

    Xu, Jiushuai; Fan, Ruibin; Wang, Jiaolong; Jia, Mengke; Xiong, Xuanrui; Wang, Fang

    2014-01-01

    Copper films were grown on (3-Mercaptopropyl)trimethoxysilane (MPTMS), (3-Aminopropyl)triethoxysilane (APTES) and 6-(3-(triethoxysilyl)propylamino)-1,3,5- triazine-2,4-dithiol monosodium (TES) self-assembled monolayers (SAMs) modified acrylonitrile-butadiene-styrene (ABS) substrate via electroless copper plating. The copper films were examined using scanning electron microscopy (SEM) and X-ray diffraction (XRD). Their individual deposition rate and contact angle were also investigated to compare the properties of SAMs and electroless copper films. The results indicated that the formation of copper nuclei on the TES-SAMs modified ABS substrate was faster than those on the MPTMS-SAMs and APTES-SAMs modified ABS substrate. SEM images revealed that the copper film on TES-SAM modified ABS substrate was smooth and uniform, and the density of copper nuclei was much higher. Compared with that of TES-SAMs modified resin, the coverage of copper nuclei on MPTMS and APTES modified ABS substrate was very limited and the copper particle size was too big. The adhesion property test demonstrated that all the SAMs enhanced the interfacial interaction between copper plating and ABS substrate. XRD analysis showed that the copper film deposited on SAM-modified ABS substrate had a structure with Cu(111) preferred orientation, and the copper film deposited on TES-SAMs modified ABS substrate is better than that deposited on MPTMS-SAMs or APTES-SAMs modified ABS resins in electromigrtion resistance. PMID:24739812

  19. Adsorption of insecticidal Cry1Ab protein to humic substances. 1. Experimental approach and mechanistic aspects.

    PubMed

    Sander, Michael; Tomaszewski, Jeanne E; Madliger, Michael; Schwarzenbach, René P

    2012-09-18

    Adsorption is a key process affecting the fate of insecticidal Cry proteins (Bt toxins), produced by genetically modified Bt crops, in soils. However, the mechanisms of adsorption to soil organic matter (SOM) remain poorly understood. This work assesses the forces driving the adsorption of Cry1Ab to Leonardite humic acid (LHA), used as a model for SOM. We studied the effects of solution pH and ionic strength (I) on adsorption using a quartz crystal microbalance with dissipation monitoring and optical waveguide lightmode spectroscopy. Initial Cry1Ab adsorption rates were close to diffusion-limited and resulted in extensive adsorption, even at pH >6, at which LHA and Cry1Ab carry negative net charges. Adsorption increased with decreasing I at pH >6, indicating Cry1Ab-LHA patch-controlled electrostatic attraction via positively charged domains of Cry1Ab. Upon rinsing, only a fraction of Cry1Ab desorbed, suggesting a range of interaction energies of Cry1Ab with LHA. Different interaction energies likely resulted from nonuniformity in the LHA surface polarity, with higher Cry1Ab affinities to more apolar LHA regions due to the hydrophobic effect. Contributions from the hydrophobic effect were substantiated by comparison of the adsorption of Cry1Ab and the reference proteins albumin and lysozyme to LHA and to apolar and polar model surfaces. PMID:22862304

  20. Holmium laser pumped with a neodymium laser

    SciTech Connect

    Bowman, S.R.; Rabinovich, W.S.

    1991-07-30

    This patent describes a solid-state laser device. It comprises a holmium laser having a first host material doped with an amount of holmium ions sufficient to produce an output laser emission at about 3 {mu}m when the holmium ions in the holmium laser are pumped by a pump beam at a wavelength of about 1.1 {mu}m; and neodymium laser pump source means for supplying a pump beam to pump the holmium ions in the holmium laser at a wavelength of about 1.1 {mu}m.

  1. Mars Observer Laser Altimeter: laser transmitter.

    PubMed

    Afzal, R S

    1994-05-20

    The Mars Observer Laser Altimeter utilizes a space-qualified diode-laser-pumped Q-switched Nd:YAG laser transmitter. A simple numerical model of the laser energetics is presented, which predicts the pulse energy and pulse width. Comparisons with the measured data available are made. The temperature dependence of the laser transmitter is also predicted. This dependence prediction is particularly important in determining the operational temperature range of the transmitter. Knowing the operational temperature range is especially important for a passive, thermally controlled laser operating in space. PMID:20885685

  2. Hypersonic gasdynamic laser system

    SciTech Connect

    Foreman, K.M.; Maciulaitis, A.

    1990-05-22

    This patent describes a visible, or near to mid infra-red, hypersonic gas dynamic laser system. It comprises: a hypersonic vehicle for carrying the hypersonic gas dynamic laser system, and also providing high energy ram air for thermodynamic excitation and supply of the laser gas; a laser cavity defined within the hypersonic vehicle and having a laser cavity inlet for the laser cavity formed by an opening in the hypersonic vehicle, such that ram air directed through the laser cavity opening supports gas dynamic lasing operations at wavelengths less than 10.6{mu} meters in the laser cavity; and an optical train for collecting the laser radiation from the laser cavity and directing it as a substantially collimated laser beam to an output aperture defined by an opening in the hypersonic vehicle to allow the laser beam to be directed against a target.

  3. Laser therapy (image)

    MedlinePlus

    A laser is used for many medical purposes. Because the laser beam is so small and precise, it enables ... without injuring surrounding tissue. Some uses of the laser are retinal surgery, excision of lesions, and cauterization ...

  4. Laser-Driven Fusion.

    ERIC Educational Resources Information Center

    Gibson, A. F.

    1980-01-01

    Discusses the present status and future prospects of laser-driven fusion. Current research (which is classified under three main headings: laser-matter interaction processes, compression, and laser development) is also presented. (HM)

  5. Lasers in Medicine.

    ERIC Educational Resources Information Center

    Hill, P. D.

    1989-01-01

    Described are the characteristics of the laser and its effects on the body. Discussed are examples of laser treatments, including angioplasty, ophthalmology, and dermatology. A discussion of lasers of clinical interest and their applications is presented. (YP)

  6. Nucleotide excision repair pathway assessment in DNA exposed to low-intensity red and infrared lasers

    PubMed Central

    Fonseca, A.S.; Campos, V.M.A.; Magalhães, L.A.G.; Paoli, F.

    2015-01-01

    Low-intensity lasers are used for prevention and management of oral mucositis induced by anticancer therapy, but the effectiveness of treatment depends on the genetic characteristics of affected cells. This study evaluated the survival and induction of filamentation of Escherichia coli cells deficient in the nucleotide excision repair pathway, and the action of T4endonuclease V on plasmid DNA exposed to low-intensity red and near-infrared laser light. Cultures of wild-type (strain AB1157) E. coli and strain AB1886 (deficient in uvrA protein) were exposed to red (660 nm) and infrared (808 nm) lasers at various fluences, powers and emission modes to study bacterial survival and filamentation. Also, plasmid DNA was exposed to laser light to study DNA lesions produced in vitro by T4endonuclease V. Low-intensity lasers:i) had no effect on survival of wild-type E. coli but decreased the survival of uvrA protein-deficient cells,ii) induced bacterial filamentation, iii) did not alter the electrophoretic profile of plasmids in agarose gels, andiv) did not alter the electrophoretic profile of plasmids incubated with T4 endonuclease V. These results increase our understanding of the effects of laser light on cells with various genetic characteristics, such as xeroderma pigmentosum cells deficient in nucleotide excision pathway activity in patients with mucositis treated by low-intensity lasers. PMID:26445337

  7. Nucleotide excision repair pathway assessment in DNA exposed to low-intensity red and infrared lasers.

    PubMed

    Fonseca, A S; Campos, V M A; Magalhães, L A G; Paoli, F

    2015-10-01

    Low-intensity lasers are used for prevention and management of oral mucositis induced by anticancer therapy, but the effectiveness of treatment depends on the genetic characteristics of affected cells. This study evaluated the survival and induction of filamentation of Escherichia coli cells deficient in the nucleotide excision repair pathway, and the action of T4endonuclease V on plasmid DNA exposed to low-intensity red and near-infrared laser light. Cultures of wild-type (strain AB1157) E. coli and strain AB1886 (deficient in uvrA protein) were exposed to red (660 nm) and infrared (808 nm) lasers at various fluences, powers and emission modes to study bacterial survival and filamentation. Also, plasmid DNA was exposed to laser light to study DNA lesions produced in vitro by T4endonuclease V. Low-intensity lasers:i) had no effect on survival of wild-type E. coli but decreased the survival of uvrA protein-deficient cells,ii) induced bacterial filamentation, iii) did not alter the electrophoretic profile of plasmids in agarose gels, andiv) did not alter the electrophoretic profile of plasmids incubated with T4 endonuclease V. These results increase our understanding of the effects of laser light on cells with various genetic characteristics, such as xeroderma pigmentosum cells deficient in nucleotide excision pathway activity in patients with mucositis treated by low-intensity lasers. PMID:26445337

  8. Operator evolution for ab initio theory of light nuclei

    NASA Astrophysics Data System (ADS)

    Schuster, Micah; Quaglioni, Sofia; Johnson, Calvin; Jurgenson, Eric; Navrátil, Petr

    2014-09-01

    The past two decades have seen a revolution in ab initio calculations of nuclear properties. One key element has been the development of a rigorous effective interaction theory, applying unitary transformations to soften the nuclear Hamiltonian and hence accelerate the convergence as a function of the model space size. For consistency, however, one ought to apply the same transformation to other operators when calculating transitions and mean values from the eigenstates of the renormalized Hamiltonian. Working in a translationally invariant harmonic oscillator basis for the two- and three-nucleon systems, we evolve the Hamiltonian, square radius, and total dipole strength operators by the similarity renormalization group (SRG). The inclusion of up to three-body matrix elements in the 4He nucleus all but completely restores the invariance of the expectation values under the transformation. We also consider a Gaussian operator with adjustable range; short ranges have the largest absolute renormalization when including two- and three-body induced terms, while at long ranges the induced three-body contribution takes on increased relative importance. The past two decades have seen a revolution in ab initio calculations of nuclear properties. One key element has been the development of a rigorous effective interaction theory, applying unitary transformations to soften the nuclear Hamiltonian and hence accelerate the convergence as a function of the model space size. For consistency, however, one ought to apply the same transformation to other operators when calculating transitions and mean values from the eigenstates of the renormalized Hamiltonian. Working in a translationally invariant harmonic oscillator basis for the two- and three-nucleon systems, we evolve the Hamiltonian, square radius, and total dipole strength operators by the similarity renormalization group (SRG). The inclusion of up to three-body matrix elements in the 4He nucleus all but completely restores

  9. 2MASS 22344161+4041387AB: A WIDE, YOUNG, ACCRETING, LOW-MASS BINARY IN THE LkH{alpha}233 GROUP

    SciTech Connect

    Allers, K. N.; Liu, Michael C.; Cushing, Michael C.; Dupuy, Trent J.; Mathews, Geoffrey S.; Shkolnik, Evgenya; Reid, I. Neill; Cruz, Kelle L.; Vacca, W. D.

    2009-05-20

    We report the discovery of a young, 0.''16 binary, 2M2234+4041AB, found as the result of a Keck laser guide star adaptive optics imaging survey of young field ultracool dwarfs. Spatially resolved near-infrared photometry and spectroscopy indicate that the luminosity and temperature ratios of the system are near unity. From optical and near-infrared spectroscopy, we determine a composite spectral type of M6 for the system. Gravity-sensitive spectral features in the spectra of 2M2234+4041AB are best matched to those of young objects ({approx}1 Myr old). A comparison of the T {sub eff} and age of 2M2234+4041AB to evolutionary models indicates that the mass of each component is 0.10{sup +0.075} {sub -0.04} M {sub sun}. Emission lines of H{alpha} in the composite optical spectrum of the system and Br{gamma} in spatially resolved near-IR spectra of the two components indicate that the system is actively accreting. Both components of the system have IR excesses, indicating that they both harbor circumstellar disks. Though 2M2234+4041AB was originally identified as a young field dwarf, it lies 1.'5 from the well-studied Herbig Ae/Be star, LkH{alpha}233. The distance to LkH{alpha}233 is typically assumed to be 880 pc. It is unlikely that 2M2234+4041AB could be this distant, as it would then be more luminous than any known Taurus objects of similar spectral type. We re-evaluate the distance to the LkH{alpha}233 group and find a value of 325{sup +72} {sub -50} pc, based on the Hipparcos distance to a nearby B3-type group member (HD 213976). 2M2234+4041AB is the first low-mass star to be potentially associated with the LkH{alpha}233 group. At a distance of 325 pc, its projected physical separation is 51 AU, making it one of the growing number of wide, low-mass binaries found in young star-forming regions.

  10. Laser accidents: Being Prepared

    SciTech Connect

    Barat, K

    2003-01-24

    The goal of the Laser Safety Officer and any laser safety program is to prevent a laser accident from occurring, in particular an injury to a person's eyes. Most laser safety courses talk about laser accidents, causes, and types of injury. The purpose of this presentation is to present a plan for safety offices and users to follow in case of accident or injury from laser radiation.

  11. New laser protective eyewear

    NASA Astrophysics Data System (ADS)

    McLear, Mark

    1996-04-01

    Laser technology has significantly impacted our everyday life. Lasers are now used to correct your vision, clear your arteries, and are used in the manufacturing of such diverse products as automobiles, cigarettes, and computers. Lasers are no longer a research tool looking for an application. They are now an integral part of manufacturing. In the case of Class IV lasers, this explosion in laser applications has exposed thousands of individuals to potential safety hazards including eye damage. Specific protective eyewear designed to attenuate the energy of the laser beam below the maximum permissible exposure is required for Class 3B and Class IV lasers according to laser safety standards.

  12. Laser satellite power systems

    SciTech Connect

    Walbridge, E.W.

    1980-01-01

    A laser satellite power system (SPS) converts solar power captured by earth-orbiting satellites into electrical power on the earth's surface, the satellite-to-ground transmission of power being effected by laser beam. The laser SPS may be an alternative to the microwave SPS. Microwaves easily penetrate clouds while laser radiation does not. Although there is this major disadvantage to a laser SPS, that system has four important advantages over the microwave alternative: (1) land requirements are much less, (2) radiation levels are low outside the laser ground stations, (3) laser beam sidelobes are not expected to interfere with electromagnetic systems, and (4) the laser system lends itself to small-scale demonstration. After describing lasers and how they work, the report discusses the five lasers that are candidates for application in a laser SPS: electric discharge lasers, direct and indirect solar pumped lasers, free electron lasers, and closed-cycle chemical lasers. The Lockheed laser SPS is examined in some detail. To determine whether a laser SPS will be worthy of future deployment, its capabilities need to be better understood and its attractiveness relative to other electric power options better assessed. First priority should be given to potential program stoppers, e.g., beam attenuation by clouds. If investigation shows these potential program stoppers to be resolvable, further research should investigate lasers that are particularly promising for SPS application.

  13. The ab-initio density matrix renormalization group in practice

    SciTech Connect

    Olivares-Amaya, Roberto; Hu, Weifeng; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic; Nakatani, Naoki

    2015-01-21

    The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

  14. Ab initio engineering of materials with stacked hexagonal tin frameworks.

    PubMed

    Shao, Junping; Beaufils, Clément; Kolmogorov, Aleksey N

    2016-01-01

    The group-IV tin has been hypothesized to possess intriguing electronic properties in an atom-thick hexagonal form. An attractive pathway of producing sizable 2D crystallites of tin is based on deintercalation of bulk compounds with suitable tin frameworks. Here, we have identified a new synthesizable metal distannide, NaSn2, with a 3D stacking of flat hexagonal layers and examined a known compound, BaSn2, with buckled hexagonal layers. Our ab initio results illustrate that despite being an exception to the 8-electron rule, NaSn2 should form under pressures easily achievable in multi-anvil cells and remain (meta)stable under ambient conditions. Based on calculated Z2 invariants, the predicted NaSn2 may display topologically non-trivial behavior and the known BaSn2 could be a strong topological insulator. PMID:27387140

  15. Ab Initio Calculations of Excited Carrier Dynamics in Gallium Nitride

    NASA Astrophysics Data System (ADS)

    Jhalani, Vatsal; Bernardi, Marco

    Bulk wurtzite GaN is the primary material for blue light-emission technology. The radiative processes in GaN are regulated by the dynamics of excited (or so-called ``hot'') carriers, through microscopic processes not yet completely understood. We present ab initio calculations of electron-phonon (e-ph) scattering rates for hot carriers in GaN. Our work combines density functional theory to compute the electronic states, and density functional perturbation theory to obtain the phonon dispersions and e-ph coupling matrix elements. These quantities are interpolated on fine Brillouin zone grids with maximally localized Wannier functions, to converge the e-ph scattering rates within 5 eV of the band edges. We resolve the contribution of the different phonon modes to the total scattering rate, and study the impact on the relaxation times of the long-range Fröhlich interaction due to the longitudinal-optical phonon modes.

  16. Highly anisotropic thermal conductivity of arsenene: An ab initio study

    NASA Astrophysics Data System (ADS)

    Zeraati, Majid; Vaez Allaei, S. Mehdi; Abdolhosseini Sarsari, I.; Pourfath, Mahdi; Donadio, Davide

    2016-02-01

    Elemental two-dimensional (2D) materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using ab initio calculations. Solving the Boltzmann transport equation for phonons, we predict a highly anisotropic thermal conductivity of 30.4 and 7.8 W/mK along the zigzag and armchair directions, respectively, at room temperature. Our calculations reveal that phonons with mean free paths between 20 nm and 1 μ m provide the main contribution to the large thermal conductivity in the zigzag direction; mean free paths of phonons contributing to heat transport in the armchair directions range between 20 and 100 nm. The obtained anisotropic thermal conductivity and feasibility of synthesis, in addition to high electron mobility reported elsewhere, make arsenene a promising material for nanoelectronic applications and thermal management.

  17. Ab initio study of II-(VI)2 dichalcogenides.

    PubMed

    Olsson, P; Vidal, J; Lincot, D

    2011-10-12

    The structural stabilities of the (Zn,Cd)(S,Se,Te)(2) dichalcogenides have been determined ab initio. These compounds are shown to be stable in the pyrite phase, in agreement with available experiments. Structural parameters for the ZnTe(2) pyrite semiconductor compound proposed here are presented. The opto-electronic properties of these dichalcogenide compounds have been calculated using quasiparticle GW theory. Bandgaps, band structures and effective masses are proposed as well as absorption coefficients and refraction indices. The compounds are all indirect semiconductors with very flat conduction band dispersion and high absorption coefficients. The work functions and surface properties are predicted. The Te and Se based compounds could be of interest as absorber materials in photovoltaic applications. PMID:21937783

  18. Ab initio study of guanine damage by hydroxyl radical.

    PubMed

    Chaban, Galina M; Wang, Dunyou; Huo, Winifred M

    2015-01-15

    Multiconfigurational ab initio methods are used in this study to examine two initial reactions that take place during the OH radical attack of the DNA base guanine: a ring opening reaction and a hydrogen transfer reaction. The same reactions are also studied in the presence of a single water molecule. The ring opening reaction has a moderate barrier height of ∼20-25 kcal/mol that is relatively insensitive to the presence of water. The barrier of the H-transfer reaction, on the other hand, is lowered from ∼50 to ∼22 kcal/mol when one water molecule is added, thus becoming comparable to the barrier height of the ring opening reaction. PMID:25517252

  19. Vibrational and ab initio molecular dynamics studies of bradykinin

    NASA Astrophysics Data System (ADS)

    Święch, Dominika; Kubisiak, Piotr; Andrzejak, Marcin; Borowski, Piotr; Proniewicz, Edyta

    2016-07-01

    In this study, the comprehensive theoretical and experimental investigations of Raman (RS) and infrared absorption (IR) spectra of bradykinin (BK) are presented. The ab initio Born-Oppenheimer molecular dynamics (BOMD) calculations, in the presence of water molecules that form the first coordination sphere, were used for conformational analysis of the BK structure. Based on the Density Functional Theory (DFT) calculations at the B3LYP/6-311G(d) level the vibrational spectra were interpreted. The calculated frequencies were scaled by means of the effective scaling frequency factor (ESFF) method. The theoretical data, which confirm the compact structure of BK in the presence of the water molecules revealed the remarkable effect of the intermolecular hydrogen bonding on the BK structural properties.

  20. SEEDS Polarimetric Imagery of the AB Aur Protoplanetary Disk

    NASA Astrophysics Data System (ADS)

    Wisniewski, John P.; Fukagawa, M.; Grady, C.; Hashimoto, J.; Hodapp, K.; Kudo, T.; Munetake, M.; Okamoto, Y.; Tamura, M.; SEEDS Team

    2011-01-01

    The Strategic Exploration of Exoplanets and Disks with Subaru (SEEDS) is a large survey which will be observing roughly 200 protoplanetary and debris disk systems over the next five years using the HiCIAO coronagraph + AO188 system on the Subaru telescope. We present new J-band polarimetric differential imagery of the proto-type Herbig Ae star, AB Aurigae, which diagnoses scattered light from the system between 20 - 540 AU at a resolution of roughly 8 AU. We discuss the morphology we observe in the outer disk region in the context of previous observations of the system, and compare/contrast the morphology in the inner disk region with recent H-band imagery of the system made with HiCIAO (Hashimoto et al 2010). This work was supported in part by NSF grants AST 0802230 and AST 1009314 and the AAS' Chretien International Research Grant.

  1. Pseudosymmetric features of non-centrosymmetric AB type crystals

    NASA Astrophysics Data System (ADS)

    Gazhulina, A. P.; Marychev, M. O.

    2016-07-01

    This work is supplement to our previous investigation (Gazhulina and Marychev, 2015) [1]. We have considered pseudosymmetric features with respect to the operation of inversion (pseudoinversion) for 340 non-centrosymmetric AB type crystals. Analysis of the features of particular structure types allowed us to determine the positions of pseudoinversion centers, subdivide them into separate types, and classify the entire set of crystals studied with respect to the types of pseudoinversion centers and peculiarities of the behavior of the degree of pseudoinversion depending on the ratio of atomic numbers of A and B components. For each group of crystals, average values and lower boundaries of the maximum pseudoinversion are determined and distribution with respect to the degree of pseudoinversion is constructed.

  2. Ab initio water pair potential with flexible monomers.

    PubMed

    Jankowski, Piotr; Murdachaew, Garold; Bukowski, Robert; Akin-Ojo, Omololu; Leforestier, Claude; Szalewicz, Krzysztof

    2015-03-26

    A potential energy surface for the water dimer with explicit dependence on monomer coordinates is presented. The surface was fitted to a set of previously published interaction energies computed on a grid of over a quarter million points in the 12-dimensional configurational space using symmetry-adapted perturbation theory and coupled-cluster methods. The present fit removes small errors in published fits, and its accuracy is critically evaluated. The minimum and saddle-point structures of the potential surface were found to be very close to predictions from direct ab initio optimizations. The computed second virial coefficients agreed well with experimental values. At low temperatures, the effects of monomer flexibility in the virial coefficients were found to be much smaller than the quantum effects. PMID:25687650

  3. Reactive Monte Carlo sampling with an ab initio potential

    NASA Astrophysics Data System (ADS)

    Leiding, Jeff; Coe, Joshua D.

    2016-05-01

    We present the first application of reactive Monte Carlo in a first-principles context. The algorithm samples in a modified NVT ensemble in which the volume, temperature, and total number of atoms of a given type are held fixed, but molecular composition is allowed to evolve through stochastic variation of chemical connectivity. We discuss general features of the method, as well as techniques needed to enhance the efficiency of Boltzmann sampling. Finally, we compare the results of simulation of NH3 to those of ab initio molecular dynamics (AIMD). We find that there are regions of state space for which RxMC sampling is much more efficient than AIMD due to the "rare-event" character of chemical reactions.

  4. Efficient Ab initio Modeling of Random Multicomponent Alloys

    NASA Astrophysics Data System (ADS)

    Jiang, Chao; Uberuaga, Blas P.

    2016-03-01

    We present in this Letter a novel small set of ordered structures (SSOS) method that allows extremely efficient ab initio modeling of random multicomponent alloys. Using inverse II-III spinel oxides and equiatomic quinary bcc (so-called high entropy) alloys as examples, we demonstrate that a SSOS can achieve the same accuracy as a large supercell or a well-converged cluster expansion, but with significantly reduced computational cost. In particular, because of this efficiency, a large number of quinary alloy compositions can be quickly screened, leading to the identification of several new possible high-entropy alloy chemistries. The SSOS method developed here can be broadly useful for the rapid computational design of multicomponent materials, especially those with a large number of alloying elements, a challenging problem for other approaches.

  5. Ab initio H2O in realistic hydrophilic confinement.

    PubMed

    Allolio, Christoph; Klameth, Felix; Vogel, Michael; Sebastiani, Daniel

    2014-12-15

    A protocol for the ab initio construction of a realistic cylindrical pore in amorphous silica, serving as a geometric nanoscale confinement for liquids and solutions, is presented. Upon filling the pore with liquid water at different densities, the structure and dynamics of the liquid inside the confinement can be characterized. At high density, the pore introduces long-range oscillations into the water density profile, which makes the water structure unlike that of the bulk across the entire pore. The tetrahedral structure of water is also affected up to the second solvation shell of the pore wall. Furthermore, the effects of the confinement on hydrogen bonding and diffusion, resulting in a weakening and distortion of the water structure at the pore walls and a slowdown in diffusion, are characterized. PMID:25208765

  6. [Erythema ab igne in a patient with bulimia nervosa].

    PubMed

    Beneke, Johannes; Koerner, Michael; de Zwaan, Martina

    2014-05-01

    Erythema ab igne (EAI) is a skin lesion, which is characterized by a localized netlike erythema. For the occurrence of the dermatosis a continuous or regular heat exposure and infrared radiation to a skin area is necessary. The reticulated maculae could fade after stopping the heat exposure, persist as hyperpigmentation and in single cases a malignant transformation is possible. We present a patient with bulimia nervosa (BN), who developed an EAI after consequent use of a hot-water bottle. In the context of the eating disorder the patient reported a general feeling of cold. She avoided the contact with the abdomen to prevent a stimulation of the digestion. Therefore the EAI was located predominantly on the medial thighs. After stopping the heat application the EAI faded slightly in the periphery und turned browner. PMID:24504523

  7. Monte Carlo simulation of the abBA experiment

    NASA Astrophysics Data System (ADS)

    Frlež, Emil

    2004-10-01

    The abBA collaboration proposes to conduct a program of precise measurements of neutron beta decay correlation coefficients a, b, A, and B at a cold neutron beam facility. We have performed studies of the energy and timing response of a pair of silicon detectors. To this end we have compared (i) the industry-standard SIMION 3D 7.0 program, and (ii) a GEANT4-based code with the addition of appropriate adiabatic invariants in simulating the propagation of the decay electrons and protons in the electromagnetic spectrometer. We use these results to examine the systematic effects and to determine the precision with which the physics parameters a, b, A, and B can be extracted in practice.

  8. High-throughput ab-initio dilute solute diffusion database

    PubMed Central

    Wu, Henry; Mayeshiba, Tam; Morgan, Dane

    2016-01-01

    We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host self-diffusivity. We find good agreement with experimental solute diffusion data, obtaining a weighted activation barrier RMS error of 0.176 eV when excluding magnetic solutes in non-magnetic alloys. The compiled database is the largest collection of consistently calculated ab-initio solute diffusion data in the world. PMID:27434308

  9. Ab initio engineering of materials with stacked hexagonal tin frameworks

    PubMed Central

    Shao, Junping; Beaufils, Clément; Kolmogorov, Aleksey N.

    2016-01-01

    The group-IV tin has been hypothesized to possess intriguing electronic properties in an atom-thick hexagonal form. An attractive pathway of producing sizable 2D crystallites of tin is based on deintercalation of bulk compounds with suitable tin frameworks. Here, we have identified a new synthesizable metal distannide, NaSn2, with a 3D stacking of flat hexagonal layers and examined a known compound, BaSn2, with buckled hexagonal layers. Our ab initio results illustrate that despite being an exception to the 8-electron rule, NaSn2 should form under pressures easily achievable in multi-anvil cells and remain (meta)stable under ambient conditions. Based on calculated Z2 invariants, the predicted NaSn2 may display topologically non-trivial behavior and the known BaSn2 could be a strong topological insulator. PMID:27387140

  10. Ab initio calculation of the shock Hugoniot of bulk silicon

    NASA Astrophysics Data System (ADS)

    Strickson, Oliver; Artacho, Emilio

    2016-03-01

    We describe how ab initio molecular dynamics can be used to determine the Hugoniot locus (states accessible by a shock wave) for materials with a number of stable phases, and with an approximate treatment of plasticity and yield, without having to simulate these phenomena directly. We consider the case of bulk silicon, with forces from density-functional theory, up to 70 GPa. The fact that shock waves can split into multiple waves due to phase transitions or yielding is taken into account here by specifying the strength of any preceding waves explicitly based on their yield strain. Points corresponding to uniaxial elastic compression along three crystal axes and a number of postshock phases are given, including a plastically yielded state, approximated by an isotropic stress configuration following an elastic wave of predetermined strength. The results compare well to existing experimental data for shocked silicon.

  11. Interatomic Coulombic decay widths of helium trimer: Ab initio calculations

    SciTech Connect

    Kolorenč, Přemysl; Sisourat, Nicolas

    2015-12-14

    We report on an extensive study of interatomic Coulombic decay (ICD) widths in helium trimer computed using a fully ab initio method based on the Fano theory of resonances. Algebraic diagrammatic construction for one-particle Green’s function is utilized for the solution of the many-electron problem. An advanced and universal approach to partitioning of the configuration space into discrete states and continuum subspaces is described and employed. Total decay widths are presented for all ICD-active states of the trimer characterized by one-site ionization and additional excitation of an electron into the second shell. Selected partial decay widths are analyzed in detail, showing how three-body effects can qualitatively change the character of certain relaxation transitions. Previously unreported type of three-electron decay processes is identified in one class of the metastable states.

  12. Non-stoichiometric AB5 alloys for metal hydride electrodes

    DOEpatents

    Reilly, James J.; Adzic, Gordana D.; Johnson, John R.; Vogt, Thomas; McBreen, James

    2001-01-01

    The present invention provides a non-stoichiometric alloy comprising a composition having the formula AB.sub.5+X an atomic ratio wherein A is selected from the group consisting of the rare earth metals, yttrium, mischmetal, or a combination thereof; B is nickel and tin, or nickel and tin and at least a third element selected from the group consisting of the elements in group IVA of the periodic table, aluminum, manganese, iron, cobalt, copper, antimony or a combination thereof; X is greater than 0 and less than or equal to about 2.0; and wherein at least one substituted A site is occupied by at least one of the B elements. An electrode incorporating said alloy and an electrochemical cell incorporating said electrode are also described.

  13. Differential Rotation and Magnetic Polarity Patterns on AB Doradus

    NASA Astrophysics Data System (ADS)

    Donati, J.-F.; Collier Cameron, A.; Hussain, G. A. J.; Semel, M.

    We report new Zeeman-Doppler imaging observations of the rapidly rotating young K0 dwarf AB Doradus, obtained with the Anglo-Australian Telescope in 1996 December. We show simultaneous brightness and magnetic images of the stellar photosphere, reconstructed at three different epochs over the course of a seven-night observing run. Latitude-by-latitude cross-correlation of the resulting images confirms the form and amplitude of the surface differential pattern found in the previous year's observations by Donati & Cameron (1997), with the pole rotating slower than the equator by about one part in 220. We also present dynamic spectra showing the distribution of H alpha-absorbing clouds in the stellar corona at the same epoch.

  14. Interatomic Coulombic decay widths of helium trimer: Ab initio calculations.

    PubMed

    Kolorenč, Přemysl; Sisourat, Nicolas

    2015-12-14

    We report on an extensive study of interatomic Coulombic decay (ICD) widths in helium trimer computed using a fully ab initio method based on the Fano theory of resonances. Algebraic diagrammatic construction for one-particle Green's function is utilized for the solution of the many-electron problem. An advanced and universal approach to partitioning of the configuration space into discrete states and continuum subspaces is described and employed. Total decay widths are presented for all ICD-active states of the trimer characterized by one-site ionization and additional excitation of an electron into the second shell. Selected partial decay widths are analyzed in detail, showing how three-body effects can qualitatively change the character of certain relaxation transitions. Previously unreported type of three-electron decay processes is identified in one class of the metastable states. PMID:26671378

  15. Ab initio calculation of thermodynamic properties of silicon

    NASA Astrophysics Data System (ADS)

    Wei, Siqing; Li, Changlin; Chou, M. Y.

    1994-11-01

    We present a fully ab initio calculation of the thermodynamic properties for silicon within the quasiharmonic approximation, making use of volume-dependent phonon frequencies obtained from pseudopotential local-density calculations. The temperature dependence of the thermal-expansion coefficient, specific heat (at constant volume), and other related quantities are studied. We confirm that the thermal-expansion coefficient behaves differently in three temperature regions: positive for temperature below 15 K, negative between 15 and 125 K, and positive again above 125 K. This finding agrees with experiment. The abnormal (negative) thermal-expansion coefficient at low temperatures is explained through a detailed study of mode Grüneisen parameters. Both specific-heat and thermal-expansion-coefficient values calculated are in excellent agreement with experiment up to a few hundred kelvin.

  16. XMVB: a program for ab initio nonorthogonal valence bond computations.

    PubMed

    Song, Lingchun; Mo, Yirong; Zhang, Qianer; Wu, Wei

    2005-04-15

    An ab initio nonorthogonal valence bond program, called XMVB, is described in this article. The XMVB package uses Heitler-London-Slater-Pauling (HLSP) functions as state functions, and calculations can be performed with either all independent state functions for a molecule or preferably a few selected important state functions. Both our proposed paired-permanent-determinant approach and conventional Slater determinant expansion algorithm are implemented for the evaluation of the Hamiltonian and overlap matrix elements among VB functions. XMVB contains the capabilities of valence bond self-consistent field (VBSCF), breathing orbital valence bond (BOVB), and valence bond configuration interaction (VBCI) computations. The VB orbitals, used to construct VB functions, can be defined flexibly in the calculations depending on particular applications and focused problems, and they may be strictly localized, delocalized, or bonded-distorted (semidelocalized). The parallel version of XMVB based on MPI (Message Passing Interface) is also available. PMID:15704237

  17. Ab initio theory of NMR chemical shifts in solids

    SciTech Connect

    Louie, S.G. |

    1997-12-31

    A new formalism for ab initio calculation of the orbital magnetic susceptibility and the NMR chemical shifts in solids and liquids is presented. The approach can be applied to periodic systems such as crystals, surfaces or polymers, and with a supercell technique, to nonperiodic systems such as amorphous materials, liquids, or solids with defects. The formalism is based on the density functional theory in the local density approximation and makes use of a generalized f-sum rule to eliminate the divergent terms that plagued previous theories. Calculations have been successfully carried out for the diamagnetic susceptibility of a number of insulators and for the NMR chemical shifts of a variety of systems including free molecules, ionic crystals, hydrogen-bonded materials and amorphous carbon.

  18. Ab initio Potential Energy Surface for H-H2

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene

    1993-01-01

    Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

  19. Ab initio calculations of grain boundaries in bcc metals

    NASA Astrophysics Data System (ADS)

    Scheiber, Daniel; Pippan, Reinhard; Puschnig, Peter; Romaner, Lorenz

    2016-03-01

    In this study, we compute grain boundary (GB) properties for a large set of GBs in bcc transition metals with a special focus on W, Mo and Fe using ab initio density functional theory (DFT) and semi-empirical second nearest neighbour modified embedded atom method (2NN-MEAM) potentials. The GB properties include GB energies, surface energies, GB excess volume and work of separation, which we analyse and then compare to experimental data. We find that the used 2NN-MEAM potentials can predict general trends of GB properties, but do not always reproduce the GB ground state structure and energy found with DFT. In particular, our results explain the experimental finding that W and Mo prefer intergranular fracture, while other bcc metals prefer transgranular cleavage.

  20. Transport coefficients in diamond from ab-initio calculations

    NASA Astrophysics Data System (ADS)

    Löfâs, Henrik; Grigoriev, Anton; Isberg, Jan; Ahuja, Rajeev

    2013-03-01

    By combining the Boltzmann transport equation with ab-initio electronic structure calculations, we obtain transport coefficients for boron-doped diamond. We find the temperature dependence of the resistivity and the hall coefficients in good agreement with experimental measurements. Doping in the samples is treated via the rigid band approximation and scattering is treated in the relaxation time approximation. In contrast to previous results, the acoustic phonon scattering is the dominating scattering mechanism for the considered doping range. At room temperature, we find the thermopower, S, in the range 1-1.6 mV/K and the power factor, S2σ, in the range 0.004-0.16 μW /cm K2.

  1. Ab initio potential energy surface and rovibrational states of HBO

    NASA Astrophysics Data System (ADS)

    Ha, Tae-Kyu; Makarewicz, Jan

    1999-01-01

    The potential energy surface describing the large-amplitude motion of H around the BO core in the HBO molecule has been determined from ab initio calculations. This surface has been sampled by a set of 170 grid points from a two-dimensional space defined by the stretching and the bending coordinates of the H nucleus. At each grid point, the BO bond length has been optimized using the second-order Møller-Plesset perturbation theory with the basis set aug-cc-pVTZ. The surface has a local minimum for the linear as well as the bent configuration of HBO. A low energy barrier to the linear configuration BOH causes a large-amplitude motion and a strong rovibrational interaction in the molecule. Its rovibrational dynamics is different from the dynamics in bent or quasilinear triatomic molecules.

  2. Ab initio engineering of materials with stacked hexagonal tin frameworks

    NASA Astrophysics Data System (ADS)

    Shao, Junping; Beaufils, Clément; Kolmogorov, Aleksey N.

    2016-07-01

    The group-IV tin has been hypothesized to possess intriguing electronic properties in an atom-thick hexagonal form. An attractive pathway of producing sizable 2D crystallites of tin is based on deintercalation of bulk compounds with suitable tin frameworks. Here, we have identified a new synthesizable metal distannide, NaSn2, with a 3D stacking of flat hexagonal layers and examined a known compound, BaSn2, with buckled hexagonal layers. Our ab initio results illustrate that despite being an exception to the 8-electron rule, NaSn2 should form under pressures easily achievable in multi-anvil cells and remain (meta)stable under ambient conditions. Based on calculated Z2 invariants, the predicted NaSn2 may display topologically non-trivial behavior and the known BaSn2 could be a strong topological insulator.

  3. Ab initio electronic stopping power of protons in bulk materials

    NASA Astrophysics Data System (ADS)

    Shukri, Abdullah Atef; Bruneval, Fabien; Reining, Lucia

    2016-01-01

    The electronic stopping power is a crucial quantity for ion irradiation: it governs the deposited heat, the damage profile, and the implantation depth. Whereas experimental data are readily available for elemental solids, the data are much more scarce for compounds. Here we develop a fully ab initio computational scheme based on linear response time-dependent density-functional theory to predict the random electronic stopping power (RESP) of materials without any empirical fitting. We show that the calculated RESP compares well with experimental data, when at full convergence, with the inclusion of the core states and of the exchange correlation. We evaluate the unexpectedly limited magnitude of the nonlinear terms in the RESP by comparing with other approaches based on the time propagation of time-dependent density-functional theory. Finally, we check the validity of a few empirical rules of thumbs that are commonly used to estimate the electronic stopping power.

  4. Isofulminic acid, HONC: Ab initio theory and microwave spectroscopy.

    PubMed

    Mladenović, Mirjana; Lewerenz, Marius; McCarthy, Michael C; Thaddeus, Patrick

    2009-11-01

    Isofulminic acid, HONC, the most energetic stable isomer of isocyanic acid HNCO, higher in energy by 84 kcal/mol, has been detected spectroscopically by rotational spectroscopy supported by coupled cluster electronic structure calculations. The fundamental rotational transitions of the normal, carbon-13, oxygen-18, and deuterium isotopic species have been detected in the centimeter band in a molecular beam by Fourier transform microwave spectroscopy, and rotational constants and nitrogen and deuterium quadrupole coupling constants have been derived. The measured constants agree well with those predicted by ab initio calculations. A number of other electronic and spectroscopic parameters of isofulminic acid, including the dipole moment, vibrational frequencies, infrared intensities, and centrifugal distortion constants have been calculated at a high level of theory. Isofulminic acid is a good candidate for astronomical detection with radio telescopes because it is highly polar and its more stable isomers (HNCO, HOCN, and HCNO) have all been identified in space. PMID:19895013

  5. Ab initio study of helium behavior in titanium tritides

    SciTech Connect

    Liang, J. H.; Dai, Yunya; Yang, Li; Peng, SM; Fan, K. M.; Long, XG; Zhou, X. S.; Zu, Xiaotao; Gao, Fei

    2013-03-01

    Ab initio calculations based on density functional theory have been performed to investigate the relative stability of titanium tritides and the helium behavior in stable titanium tritides. The results show that the β-phase TiT1.5 without two tritium along the [100] direction (TiT1.5[100]) is more stable than other possible structures. The stability of titanium tritides decrease with the increased generation of helium in TiT1.5[100]. In addition, helium generated by tritium decay prefers locating at a tetrahedral site, and favorably migrates between two neighbor vacant tetrahedral sites through an intermediate octahedral site in titanium tritides, with a migration energy of 0.23 eV. Furthermore, helium is easily accumulated on a (100) plane in β-phase TiT1.5[100].

  6. High-throughput ab-initio dilute solute diffusion database.

    PubMed

    Wu, Henry; Mayeshiba, Tam; Morgan, Dane

    2016-01-01

    We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host self-diffusivity. We find good agreement with experimental solute diffusion data, obtaining a weighted activation barrier RMS error of 0.176 eV when excluding magnetic solutes in non-magnetic alloys. The compiled database is the largest collection of consistently calculated ab-initio solute diffusion data in the world. PMID:27434308

  7. Ab initio quantum dynamics using coupled-cluster.

    PubMed

    Kvaal, Simen

    2012-05-21

    The curse of dimensionality (COD) limits the current state-of-the-art ab initio propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize the CC method to the time domain while allowing the single-particle functions to vary in an adaptive fashion as well, thereby creating a highly flexible, polynomially scaling approximation to the time-dependent Schrödinger equation. The method inherits size-consistency and extensivity from the CC method. The method is dubbed orbital-adaptive time-dependent coupled-cluster, and is a hierarchy of approximations to the now standard multi-configurational time-dependent Hartree method for fermions. A numerical experiment is also given. PMID:22612082

  8. Efficient Ab initio Modeling of Random Multicomponent Alloys.

    PubMed

    Jiang, Chao; Uberuaga, Blas P

    2016-03-11

    We present in this Letter a novel small set of ordered structures (SSOS) method that allows extremely efficient ab initio modeling of random multicomponent alloys. Using inverse II-III spinel oxides and equiatomic quinary bcc (so-called high entropy) alloys as examples, we demonstrate that a SSOS can achieve the same accuracy as a large supercell or a well-converged cluster expansion, but with significantly reduced computational cost. In particular, because of this efficiency, a large number of quinary alloy compositions can be quickly screened, leading to the identification of several new possible high-entropy alloy chemistries. The SSOS method developed here can be broadly useful for the rapid computational design of multicomponent materials, especially those with a large number of alloying elements, a challenging problem for other approaches. PMID:27015491

  9. Ab initio correlated calculations of rare-gas dimer quadrupoles

    NASA Astrophysics Data System (ADS)

    Donchev, Alexander G.

    2007-10-01

    This paper reports ab initio calculations of rare gas ( RG=Kr , Ar, Ne, and He) dimer quadrupoles at the second order of Møller-Plesset perturbation theory (MP2). The study reveals the crucial role of the dispersion contribution to the RG2 quadrupole in the neighborhood of the equilibrium dimer separation. The magnitude of the dispersion quadrupole is found to be much larger than that predicted by the approximate model of Hunt. As a result, the total MP2 quadrupole moment is significantly smaller than was assumed in virtually all previous related studies. An analytical model for the distance dependence of the RG2 quadrupole is proposed. The model is based on the effective-electron approach of Jansen, but replaces the original Gaussian approximation to the electron density in an RG atom by an exponential one. The role of the nonadditive contribution in RG3 quadrupoles is discussed.

  10. Ab Initio Screening of CO2-philic Groups.

    PubMed

    Tian, Ziqi; Saito, Tomonori; Jiang, De-En

    2015-04-23

    Ab initio calculations were used to identify CO2-philic groups. Over 55 neutral molecules were screened for CO2 affinity via binding energetics. It is found that poly(ethylene oxide)s (PEO) oligomers with more than three repeating units are good CO2-binding groups, consistent with the high-performance of PEO-based materials for CO2/N2 separation. More interestingly, two triazole groups linked with a methylene chain are also excellent for CO2 binding with a favorable interaction of more than 28 kJ/mol, indicating that polymers or covalent-organic frameworks (COFs) with triazoles may be utilized for CO2 capture. This work provides a useful guide to introduce promising organic groups into polymeric membranes and COFs for CO2/N2 separation media. PMID:25825811

  11. Laser Stabilization

    SciTech Connect

    Hall, John L.; Taubman, Matthew S.; Ye, Jun

    2010-01-01

    This book chapter covers the basics of the field of stabilizing lasers to optical frequency references such as optical cavities and molecular transitions via the application of servo control systems. These discussions are given with reference to the real-life frequency metrology experienced in Hall-Labs (now Ye-Labs), JILA, University of Colorado. The subjects covered include: the basics of control system stability, a discussion of both the theoretical and experimental limitations, an outline of optical cavity susceptibility to environmental noise, and a brief introduction to the use and limitations of molecular transitions as frequency references.

  12. Laser biophotonics

    NASA Astrophysics Data System (ADS)

    Bashkatov, A. N.; Genina, E. A.; Priezzhev, A. V.; Tuchin, V. V.

    2016-06-01

    This issue of Quantum Electronics presents the papers that reflect the state-of-the-art of laser technologies used in biomedical studies and medical practice. Among the new technologies, one can note the methods of correlation and Doppler spectroscopy, as well as THz spectroscopy, in which biologically significant molecules are characterised by specific resonances. The latter topic is considered in the paper by Nazarov et al., where the dielectric function of aqueous solutions of glucose and albumin is studied using pulsed THz spectroscopy.

  13. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    SciTech Connect

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly

  14. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    PubMed Central

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.

    2015-01-01

    ABSTRACT NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. Activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. IMPORTANCE Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One example is the

  15. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    DOE PAGESBeta

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation butmore » otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One

  16. Effect of gamma irradiation on nutritional components and Cry1Ab protein in the transgenic rice with a synthetic cry1Ab gene from Bacillus thuringiensis

    NASA Astrophysics Data System (ADS)

    Wu, Dianxing; Ye, Qingfu; Wang, Zhonghua; Xia, Yingwu

    2004-01-01

    The effects of gamma irradiation on the transgenic rice containing a synthetic cry1Ab gene from Bacillus thuringiensis were investigated. There was almost no difference in the content of the major nutritional components, i.e. crude protein, crude lipid, eight essential amino acids and total ash between the irradiated grains and the non-irradiated transgenic rice. However, the amounts of Cry1Ab protein and apparent amylose in the irradiated transgenic rice were reduced significantly by the doses higher than 200 Gy. In vivo observation showed that Cry1Ab protein contents also decreased in the fresh leaf tissues of survival seedlings after irradiation with 200 Gy or higher doses and showed inhibition of seedling growth. The results indicate that gamma irradiation might improve the quality of transgenic rice due to removal of the toxic Cry1Ab protein.

  17. Comparison Between Structures and Properties of ABS Nanocomposites Derived from Two Different Kinds of OMT

    NASA Astrophysics Data System (ADS)

    Cai, Yibing; Huang, Fenglin; Xia, Xin; Wei, Qufu; Tong, Xutao; Wei, Anfang; Gao, Weidong

    2010-03-01

    In the present work, the hexadecyl triphenyl phosphonium bromide (P16) and cetyl pyridium chloride (CPC) were used to modify montmorillonite (MMT) based on the structural characteristic of the engineering thermoplastic acrylonitrile-butadiene-styrene copolymer (ABS) and the principle of “like dissolves like”, and then used to prepare the ABS/organic-modified montmorillonite (OMT) nanocomposites by melt-intercalation method. The influences of two different kinds of OMT on the structures and properties of the ABS nanocomposites were characterized by x-ray diffraction (XRD), transmission electron microscopy (TEM), high-resolution electron microscopy (HREM), thermogravimetric analyses (TGA), Cone calorimetry and dynamic mechanical analyses (DMA), respectively. The increased basal spacing showed that ABS intercalated into the gallery of the OMT. The morphology indicated that the OMT dispersed well in the ABS resin and the intercalated structure for ABS/OMT-P16 nanocomposites and intercalated-exfoliated structure for ABS/OMT-CPC nanocomposites were respectively formed. The TGA results revealed that onset temperature of thermal degradation and charred residue at 700 °C of the ABS nanocomposites was remarkably enhanced compared to the pure ABS. It was also found from the Cone calorimetry tests that the peak of heat release rate (PHRR) decreased significantly, contributing to the reduced flammability. The DMA measurements indicated that the loading of silicate clays improved the storage modulus of the ABS resin. The partial exfoliation of the OMT-CPC within ABS nanocomposites was advantageous to increasing thermal stability properties, decreasing flammability properties, and improving mechanical properties.

  18. Ab initio methods for nuclear properties - a computational physics approach

    NASA Astrophysics Data System (ADS)

    Maris, Pieter

    2011-04-01

    A microscopic theory for the structure and reactions of light nuclei poses formidable challenges for high-performance computing. Several ab-initio methods have now emerged that provide nearly exact solutions for some nuclear properties. The ab-initio no-core full configuration (NCFC) approach is based on basis space expansion methods and uses Slater determinants of single-nucleon basis functions to express the nuclear wave function. In this approach, the quantum many-particle problem becomes a large sparse matrix eigenvalue problem. The eigenvalues of this matrix give us the binding energies, and the corresponding eigenvectors the nuclear wave functions. These wave functions can be employed to evaluate experimental quantities. In order to reach numerical convergence for fundamental problems of interest, the matrix dimension often exceeds 1 billion, and the number of nonzero matrix elements may saturate available storage on present-day leadership class facilities. I discuss different strategies for distributing and solving this large sparse matrix on current multicore computer architectures, including methods to deal with with memory bottleneck. Several of these strategies have been implemented in the code MFDn, which is a parallel fortran code for nuclear structure calculations. I will show scaling behavior and compare the performance of the pure MPI version with the hybrid MPI/OpenMP code on Cray XT4 and XT5 platforms. For large core counts (typically 5,000 and above), the hybrid version is more efficient than pure MPI. With this code, we have been able to predict properties of the unstable nucleus 14F, which have since been confirmed by experiments. I will also give an overview of other recent results for nuclei in the A = 6 to 16 range with 2- and 3-body interactions. Supported in part by US DOE Grant DE-FC02-09ER41582.

  19. PARTICLE GENERATION BY LASER ABLATION IN SUPPORT OF CHEMICAL ANALYSIS OF HIGH LEVEL MIXED WASTE FROM PLUTONIUM PRODUCTION OPERATIONS

    EPA Science Inventory

    Methods for compositional analysis of fissile materials and radioactive/toxic wastes are being developed to support characterization prior to treatment and remediation. The need for rapid, real-time, on site characterization of waste at DOE sites has led to deployment of laser ab...

  20. Laser Propulsion - Quo Vadis

    SciTech Connect

    Bohn, Willy L.

    2008-04-28

    First, an introductory overview of the different types of laser propulsion techniques will be given and illustrated by some historical examples. Second, laser devices available for basic experiments will be reviewed ranging from low power lasers sources to inertial confinement laser facilities. Subsequently, a status of work will show the impasse in which the laser propulsion community is currently engaged. Revisiting the basic relations leads to new avenues in ablative and direct laser propulsion for ground based and space based applications. Hereby, special attention will be devoted to the impact of emerging ultra-short pulse lasers on the coupling coefficient and specific impulse. In particular, laser sources and laser propulsion techniques will be tested in microgravity environment. A novel approach to debris removal will be discussed with respect to the Satellite Laser Ranging (SRL) facilities. Finally, some non technical issues will be raised aimed at the future prospects of laser propulsion in the international community.

  1. Ab initio quantum Monte Carlo simulations of the uniform electron gas without fixed nodes

    NASA Astrophysics Data System (ADS)

    Groth, S.; Schoof, T.; Dornheim, T.; Bonitz, M.

    2016-02-01

    The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in the warm dense matter regime, e.g., dense plasmas and laser excited solids. Also, the quality of density functional theory calculations crucially relies on the availability of accurate data for the exchange-correlation energy. Recently, results for N =33 spin-polarized electrons at high density, rs=r ¯/aB≲4 , and low temperature have been obtained with the configuration path integral Monte Carlo (CPIMC) method [T. Schoof et al., Phys. Rev. Lett. 115, 130402 (2015), 10.1103/PhysRevLett.115.130402]. To achieve these results, the original CPIMC algorithm [T. Schoof et al., Contrib. Plasma Phys. 51, 687 (2011), 10.1002/ctpp.201100012] had to be further optimized to cope with the fermion sign problem (FSP). It is the purpose of this paper to give detailed information on the manifestation of the FSP in CPIMC simulations of the UEG and to demonstrate how it can be turned into a controllable convergence problem. In addition, we present new thermodynamic results for higher temperatures. Finally, to overcome the limitations of CPIMC towards strong coupling, we invoke an independent method—the recently developed permutation blocking path integral Monte Carlo approach [T. Dornheim et al., J. Chem. Phys. 143, 204101 (2015), 10.1063/1.4936145]. The combination of both approaches is able to yield ab initio data for the UEG over the entire density range, above a temperature of about one half of the Fermi temperature. Comparison with restricted path integral Monte Carlo data [E. W. Brown et al., Phys. Rev. Lett. 110, 146405 (2013), 10.1103/PhysRevLett.110.146405] allows us to quantify the systematic error arising from the free particle nodes.

  2. Expression of Cry1Ab and Cry2Ab by a Polycistronic Transgene with a Self-Cleavage Peptide in Rice

    PubMed Central

    Tan, Miaomiao; Gao, Jianhua; Shen, Zhicheng

    2014-01-01

    Insect resistance to Bacillus thuringiensis (Bt) crystal protein is a major threat to the long-term use of transgenic Bt crops. Gene stacking is a readily deployable strategy to delay the development of insect resistance while it may also broaden insecticidal spectrum. Here, we report the creation of transgenic rice expressing discrete Cry1Ab and Cry2Ab simultaneously from a single expression cassette using 2A self-cleaving peptides, which are autonomous elements from virus guiding the polycistronic viral gene expression in eukaryotes. The synthetic coding sequences of Cry1Ab and Cry2Ab, linked by the coding sequence of a 2A peptide from either foot and mouth disease virus or porcine teschovirus-1, regardless of order, were all expressed as discrete Cry1Ab and Cry2Ab at high levels in the transgenic rice. Insect bioassays demonstrated that the transgenic plants were highly resistant to lepidopteran pests. This study suggested that 2A peptide can be utilized to express multiple Bt genes at high levels in transgenic crops. PMID:25333312

  3. Characterization of Cry34Ab1 and Cry35Ab1 insecticidal crystal proteins expressed in transgenic corn plants and Pseudomonas fluorescens.

    PubMed

    Gao, Yong; Schafer, Barry W; Collins, Randy A; Herman, Rod A; Xu, Xiaoping; Gilbert, Jeffrey R; Ni, Weiting; Langer, Vickie L; Tagliani, Laura A

    2004-12-29

    Cry34Ab1 and Cry35Ab1 proteins, identified from Bacillus thuringiensis strain PS149B1, act together to control corn rootworms. Transgenic corn lines coexpressing the two proteins were developed to protect corn against rootworm damage. Large quantities of the two proteins were needed to conduct studies required for assessing the safety of this transgenic corn crop. Because it was technically infeasible to obtain sufficient quantities of high purity Cry34Ab1 and Cry35Ab1 proteins from the transgenic corn plants, the proteins were produced using a recombinant Pseudomonas fluorescens (Pf) production system. The two proteins from both the transgenic corn and the Pf were purified and characterized. The proteins from each host had the expected molecular mass and were immunoreactive to specific antibodies in enzyme-linked immunosorbent assay and Western blot analysis. Data from N-terminal sequencing, tryptic peptide mass fingerprinting, internal peptide sequencing, and biological activity provided direct evidence that the Cry34Ab1 and Cry35Ab1 proteins produced in Pf and transgenic corn were, respectively, comparable or equivalent molecules. In addition, neither protein had detectable glycosylation regardless of the host. PMID:15612796

  4. Expression of Cry1Ab and Cry2Ab by a polycistronic transgene with a self-cleavage peptide in rice.

    PubMed

    Zhao, Qichao; Liu, Minghong; Tan, Miaomiao; Gao, Jianhua; Shen, Zhicheng

    2014-01-01

    Insect resistance to Bacillus thuringiensis (Bt) crystal protein is a major threat to the long-term use of transgenic Bt crops. Gene stacking is a readily deployable strategy to delay the development of insect resistance while it may also broaden insecticidal spectrum. Here, we report the creation of transgenic rice expressing discrete Cry1Ab and Cry2Ab simultaneously from a single expression cassette using 2A self-cleaving peptides, which are autonomous elements from virus guiding the polycistronic viral gene expression in eukaryotes. The synthetic coding sequences of Cry1Ab and Cry2Ab, linked by the coding sequence of a 2A peptide from either foot and mouth disease virus or porcine teschovirus-1, regardless of order, were all expressed as discrete Cry1Ab and Cry2Ab at high levels in the transgenic rice. Insect bioassays demonstrated that the transgenic plants were highly resistant to lepidopteran pests. This study suggested that 2A peptide can be utilized to express multiple Bt genes at high levels in transgenic crops. PMID:25333312

  5. Studies on lasers and laser devices

    NASA Technical Reports Server (NTRS)

    Harris, S. E.; Siegman, A. E.; Young, J. F.

    1983-01-01

    The goal of this grant was to study lasers, laser devices, and uses of lasers for investigating physical phenomena are studied. The active projects included the development of a tunable, narrowband XUV light source and its application to the spectroscopy of core excited atomic states, and the development of a technique for picosecond time resolution spectroscopy of fast photophysical processes.

  6. The Geoscience Laser Altimeter System Laser Transmitter

    NASA Technical Reports Server (NTRS)

    Afzal, R. S.; Dallas, J. L.; Yu, A. W.; Mamakos, W. A.; Lukemire, A.; Schroeder, B.; Malak, A.

    2000-01-01

    The Geoscience Laser Altimeter System (GLAS), scheduled to launch in 2001, is a laser altimeter and lidar for tile Earth Observing System's (EOS) ICESat mission. The laser transmitter requirements, design and qualification test results for this space- based remote sensing instrument are presented.

  7. From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theories and Applications

    NASA Astrophysics Data System (ADS)

    Liang, Wenkel

    This dissertation consists of two general parts: (I) developments of optimization algorithms (both nuclear and electronic degrees of freedom) for time-independent molecules and (II) novel methods, first-principle theories and applications in time dependent molecular structure modeling. In the first part, we discuss in specific two new algorithms for static geometry optimization, the eigenspace update (ESU) method in nonredundant internal coordinate that exhibits an enhanced performace with up to a factor of 3 savings in computational cost for large-sized molecular systems; the Car-Parrinello density matrix search (CP-DMS) method that enables direct minimization of the SCF energy as an effective alternative to conventional diagonalization approach. For the second part, we consider the time dependence and first presents two nonadiabatic dynamic studies that model laser controlled molecular photo-dissociation for qualitative understandings of intense laser-molecule interaction, using ab initio direct Ehrenfest dynamics scheme implemented with real-time time-dependent density functional theory (RT-TDDFT) approach developed in our group. Furthermore, we place our special interest on the nonadiabatic electronic dynamics in the ultrafast time scale, and presents (1) a novel technique that can not only obtain energies but also the electron densities of doubly excited states within a single determinant framework, by combining methods of CP-DMS with RT-TDDFT; (2) a solvated first-principles electronic dynamics method by incorporating the polarizable continuum solvation model (PCM) to RT-TDDFT, which is found to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. (3) applications of the PCM-RT-TDDFT method to study the intramolecular charge-transfer (CT) dynamics in a C60 derivative. Such work provides insights into the

  8. Anti-F(ab')2 antibodies in thrombocytopenic patients at risk for acquired immunodeficiency syndrome.

    PubMed Central

    Yu, J R; Lennette, E T; Karpatkin, S

    1986-01-01

    22 homosexual or narcotic addict patients at risk for acquired immunodeficiency syndrome (AIDS) or with AIDS, were studied for the presence of antiimmunoglobulin antibodies and circulating immune complexes (20 were thrombocytopenic, 6 had AIDS). Circulating immune complex levels were 10-fold higher than levels in normal subjects. IgG anti-F(ab')2 antibodies were noted in homosexual as well as narcotic addict patients. Of 16 homosexual patients, 7 had IgG anti-F(ab')2 antibody of moderate to marked titer with broad reactivity against autologous, homologous, and control F(ab')2 fragments. Three others demonstrated limited reactivity against one or two F(ab')2 fragments. The remaining six patients were negative. Six of six narcotic addict patients had IgG anti-F(ab')2 antibody, five with limited reactivity, one with broad reactivity. In contrast, neither elevated circulating immune complexes nor anti-F(ab')2 antibodies were detectable in six autoimmune thrombocytopenic patients. Anti-F(ab')2 antibody could be affinity purified from serum or circulating immune complexes. Anti-F(ab')2 reactivity correlated with circulating immune complex levels, r = 0.83, P less than 0.01. PMID:3011860

  9. Radiator-induced erythema ab igne in 8-year-old girl.

    PubMed

    Brzezinski, Piotr; Ismail, Samir; Chiriac, Anca

    2014-04-01

    The cutaneous lesion of erythema ab Igne are characterized by a reticulate erythema, hyperpigmentation, fine scaling, epidermal atrophy and telangiectasias, and reticulated erythema. We report a case of erythema ab igne on the hands of a 8-year-old girl, induced by classic homemade radiator. PMID:25697214

  10. Efficacy of VIP3A and Cry1Ab Genotypes against various Lepidopteran Pests.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    2004 through 2005, plots of experimental transgenic cotton lines containing the exotoxin, VIP3A; endotoxin, Cry1Ab; and both VIP3A and Cry1Ab were evaluated for efficacy against certain lepidopteran pests. Results showed that VIP3A was more efficacious against the beet and fall armyworm compared to...

  11. Enhancing Faculty Development: The Impact of AB1725 on California's Community Colleges.

    ERIC Educational Resources Information Center

    Heeren, John W.; Mason, Marylee

    California Assembly Bill (AB) 1725 was passed to improve the operation of the state's community colleges with respect to finance, governance, affirmative action, employment policies, instructional technique, and accountability, providing a $5 million fund for staff development. To assess the effects of AB 1725 on the quantity and quality of…

  12. Dynamics of immature mAb glycoform secretion during CHO cell culture: An integrated modelling framework.

    PubMed

    Jimenez Del Val, Ioscani; Fan, Yuzhou; Weilguny, Dietmar

    2016-05-01

    Ensuring consistent glycosylation-associated quality of therapeutic monoclonal antibodies (mAbs) has become a priority in pharmaceutical bioprocessing given that the distribution and composition of the carbohydrates (glycans) bound to these molecules determines their therapeutic efficacy and immunogenicity. However, the interaction between bioprocess conditions, cellular metabolism and the intracellular process of glycosylation remains to be fully understood. To gain further insight into these interactions, we present a novel integrated modelling platform that links dynamic variations in mAb glycosylation with cellular secretory capacity. Two alternative mechanistic representations of how mAb specific productivity (qp ) influences glycosylation are compared. In the first, mAb glycosylation is modulated by the linear velocity with which secretory cargo traverses the Golgi apparatus. In the second, glycosylation is influenced by variations in Golgi volume. Within our modelling framework, both mechanisms accurately reproduce experimentally-observed dynamic changes in mAb glycosylation. In addition, an optimisation-based strategy has been developed to estimate the concentration of glycosylation enzymes required to minimise mAb glycoform variability. Our results suggest that the availability of glycosylation machinery relative to cellular secretory capacity may play a crucial role in mAb glycosylation. In the future, the modelling framework presented here may aid in selecting and engineering cell lines that ensure consistent mAb glycosylatio. PMID:26743760

  13. AB 3059: A Report to the Governor on the Alternative Child Care Programs, 1976-80.

    ERIC Educational Resources Information Center

    Hailey, Jack

    This publication of the California Governor's Committee on Child Development Programs focuses on the Alternative Child Care Program in California (AB 3059). The report looks back over four years of the AB 3059, reviews the goals of that legislation, and measures the program's accomplishments against those goals. In early 1976, the Governor's…

  14. Comparative Evaluation of AB 3059 Alternative Child Care Programs. Summary Report.

    ERIC Educational Resources Information Center

    Warner, Donna D.; And Others

    Findings from the evaluation of the AB 3059 alternative child care programs are presented in this report. (AB 3059 child care programs were mandated by the California legislature in 1976 with the goals of assessing features that might reduce child care costs, ensuring maximum parental choice among facilities, addressing unmet child care needs…

  15. Development of Novel Analytical Method for Ab Initio Powder Structural Analysis

    NASA Astrophysics Data System (ADS)

    Sakata, Makoto; Nishibori, Eiji; Sawa, Hiroshi

    Genetic Algorithm (GA) applied to ab initio structure determination from synchrotron powder diffraction is described. It seems to have an advantage over other real space methods for ab initio structure determination because of the existence of schema theorem. As an example, the case of Prednisolone Succinate is shown in some detail. Future development of GA in crystallography is briefly described.

  16. 75 FR 70691 - International Game Technology (IGT), Machine Accounting and ABS (Bonusing and BEII), Engineering...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-11-18

    ..., LLC, Corvallis, Oregon. The notice was published in the Federal Register on June 7, 2010 (75 FR 32223... Employment and Training Administration International Game Technology (IGT), Machine Accounting and ABS... Game Technology (IGT), Machine Accounting and ABS (Bonusing and BEII), Engineering, including...

  17. Process for treating ab5 nickel-metal hydride battery scrap

    SciTech Connect

    Lyman, J.W.; Palmer, G.R.

    1994-12-31

    A process for treating an AB5 Ni-MH battery to recover purified positive and negative electrode components of the battery is disclosed. An AB5 Ni-MH battery is placed in a mineral acid leach solution to cause the positive and negative electrode components of the battery to separate.

  18. Engine with hydraulic fuel injection and ABS circuit using a single high pressure pump

    DOEpatents

    Bartley, Bradley E.; Blass, James R.; Gibson, Dennis H.

    2001-01-01

    An engine system comprises a hydraulically actuated fuel injection system and an ABS circuit connected via a fluid flow passage that provides hydraulic fluid to both the fuel injection system and to the ABS circuit. The hydraulically actuated system includes a high pressure pump. The fluid control passage is in fluid communication with an outlet from the high pressure pump.

  19. Stability of Cry1Ab protein during long-term storage for standardization of insect bioassays.

    PubMed

    Nguyen, Hang Thu; Jehle, Johannes A

    2009-01-01

    The reliable use of purified Cry1Ab protein standards is a prerequisite for ecological studies and resistance monitoring programs of Cry1Ab-expressing transgenic corn. In this study the stability and activity of different Cry1Ab protein batches expressed in and purified from Escherichia coli were determined during two-year storage at different temperature conditions (4 degrees C, -20 degrees C, and -80 degrees C). SDS-Polyacrylamide gel electrophoresis showed degradation of the protein stored at 4 degrees C over four months, whereas no difference in the band intensity of the Cry1Ab proteins stored at -20 degrees C and -80 degrees C was observed. Bioassays with neonate larvae of Ostrinia nubilalis indicated that the biological activity of Cry1Ab varied from batch to batch, depending on the production process. Cry1Ab protein stored at 4 degrees C for four months showed a significantly decreasing activity measured as median lethal concentration (LC(50)), whereas the protein activity declined less than 11-fold after two years storage at -20 degrees C. When stored at -80 degrees C the toxin activity remained relatively stable for at least 30 months, as indicated by low LC(50) values of 7-10 ng Cry1Ab per cm(2) diet. These experiments demonstrate that appropriate long-term storage conditions of Cry1Ab protein standards are crucial for resistance monitoring programs of Bt corn, and storage at -80 degrees C is recommended. PMID:19833078

  20. (abstract) Studies on AB(sub 5) Metal Hydride Alloys with Sn Additives

    NASA Technical Reports Server (NTRS)

    Ratnakumar, B. V.; Surampudi, S.; Stefano, S. Di; Halpert, G.; Witham, C.; Fultz, B.

    1994-01-01

    The use of metal hydrides as negative electrodes in alkaline rechargeable cells is becoming increasingly popular, due to several advantages offered by the metal hydrides over conventional anode materials (such as Zn, Cd) in terms of specific energy environmental cycle life and compatibility. Besides, the similarities in the cell voltage pressure characteristics, and charge control methods of the Ni-MH cells to the commonly used Ni-Cd point to a projected take over of 25% of the Ni-Cd market for consumer electronics by the Ni-MH cells in the next couple of years. Two classes of metal hydrides alloys based on rare earth metals (AB(sub 5)) and titanium (AB(sub 2)) are being currently developed at various laboratories. AB(sub 2) alloys exhibit higher specific energy than the AB(sub 5) alloys but the state of the art commercial Ni-MH cells are predominately manufactured using AB(sub 5) alloys.

  1. Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2003-01-01

    We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

  2. Laser Spectroscopy

    NASA Astrophysics Data System (ADS)

    Katori, H.; Yoneda, H.; Nakagawa, K.; Shimizu, F.

    2010-02-01

    .] -- Ultracold Ytterbium atoms in optical lattices / S. Sugawa ... [et al.] -- Ultracold polar molecules in the rovibrational ground state / J. Deiglmayr ... [et al.] -- Polar molecules near quantum degeneracy / J. Ye and D. S. Jin -- Production of a quantum gas of rovibronic ground-state molecules in an optical lattice / J. G. Danzl ... [et al.] -- Recent progress in x-ray nonlinear optics / K. Tamasaku, K. Sawada, and T. Ishikawa -- Gas in scattering media absorption spectroscopy - laser spectroscopy in unconventional environments / S. Svanberg -- Laser spectroscopy on relativistic ion beams / S. Reinhardt ... [et al.] -- Single frequency microcavity lasers and applications / L. Xu ... [et al.].

  3. Staphylococcus aureus Biofilms Induce Macrophage Dysfunction Through Leukocidin AB and Alpha-Toxin

    PubMed Central

    Scherr, Tyler D.; Hanke, Mark L.; Huang, Ouwen; James, David B. A.; Horswill, Alexander R.; Bayles, Kenneth W.; Fey, Paul D.; Torres, Victor J.

    2015-01-01

    ABSTRACT The macrophage response to planktonic Staphylococcus aureus involves the induction of proinflammatory microbicidal activity. However, S. aureus biofilms can interfere with these responses in part by polarizing macrophages toward an anti-inflammatory profibrotic phenotype. Here we demonstrate that conditioned medium from mature S. aureus biofilms inhibited macrophage phagocytosis and induced cytotoxicity, suggesting the involvement of a secreted factor(s). Iterative testing found the active factor(s) to be proteinaceous and partially agr-dependent. Quantitative mass spectrometry identified alpha-toxin (Hla) and leukocidin AB (LukAB) as critical molecules secreted by S. aureus biofilms that inhibit murine macrophage phagocytosis and promote cytotoxicity. A role for Hla and LukAB was confirmed by using hla and lukAB mutants, and synergy between the two toxins was demonstrated with a lukAB hla double mutant and verified by complementation. Independent confirmation of the effects of Hla and LukAB on macrophage dysfunction was demonstrated by using an isogenic strain in which Hla was constitutively expressed, an Hla antibody to block toxin activity, and purified LukAB peptide. The importance of Hla and LukAB during S. aureus biofilm formation in vivo was assessed by using a murine orthopedic implant biofilm infection model in which the lukAB hla double mutant displayed significantly lower bacterial burdens and more macrophage infiltrates than each single mutant. Collectively, these findings reveal a critical synergistic role for Hla and LukAB in promoting macrophage dysfunction and facilitating S. aureus biofilm development in vivo. PMID:26307164

  4. Laser Wire Stripper

    NASA Technical Reports Server (NTRS)

    1983-01-01

    NASA-developed space shuttle technology is used in a laser wire stripper designed by Raytheon Company. Laser beams cut through insulation on a wire without damaging conductive metal, because laser radiation that melts plastic insulation is reflected by the metal. The laser process is fast, clean, precise and repeatable. It eliminates quality control problems and the expense of rejected wiring.

  5. Reverse laser drilling

    NASA Technical Reports Server (NTRS)

    Anthony, Thomas R. (Inventor)

    1984-01-01

    This invention provides a method for laser drilling small diameter, closely-spaced, and accurately located holes in a body of material which is transparent or substantially transparent to the laser radiation employed whereby the holes are drilled through the thickness of the body from the surface opposite to that on which the laser beam impinges to the surface of laser beam impingement.

  6. Longitudinal discharge laser baffles

    DOEpatents

    Warner, B.E.; Ault, E.R.

    1994-06-07

    The IR baffles placed between the window and the electrode of a longitudinal discharge laser improve laser performance by intercepting off-axis IR radiation from the laser and in doing so reduce window heating and subsequent optical distortion of the laser beam. 1 fig.

  7. Longitudinal discharge laser baffles

    DOEpatents

    Warner, Bruce E.; Ault, Earl R.

    1994-01-01

    The IR baffles placed between the window and the electrode of a longitudinal discharge laser improve laser performance by intercepting off-axis IR radiation from the laser and in doing so reduce window heating and subsequent optical distortion of the laser beam.

  8. Obstacles to Laser Safety

    SciTech Connect

    Barat, K

    2005-04-25

    The growth of laser development & technology has been remarkable. Unfortunately, a number of traps or obstacles to laser safety have also developed with that growth. The goal of this article is to highlight those traps, in the hope that an aware laser user will avoid them. These traps have been the cause or contributing factor of many a preventable laser accident.

  9. Narrow gap laser welding

    DOEpatents

    Milewski, J.O.; Sklar, E.

    1998-06-02

    A laser welding process including: (a) using optical ray tracing to make a model of a laser beam and the geometry of a joint to be welded; (b) adjusting variables in the model to choose variables for use in making a laser weld; and (c) laser welding the joint to be welded using the chosen variables. 34 figs.

  10. Narrow gap laser welding

    DOEpatents

    Milewski, John O.; Sklar, Edward

    1998-01-01

    A laser welding process including: (a) using optical ray tracing to make a model of a laser beam and the geometry of a joint to be welded; (b) adjusting variables in the model to choose variables for use in making a laser weld; and (c) laser welding the joint to be welded using the chosen variables.

  11. Short wavelength laser

    DOEpatents

    Hagelstein, P.L.

    1984-06-25

    A short wavelength laser is provided that is driven by conventional-laser pulses. A multiplicity of panels, mounted on substrates, are supported in two separated and alternately staggered facing and parallel arrays disposed along an approximately linear path. When the panels are illuminated by the conventional-laser pulses, single pass EUV or soft x-ray laser pulses are produced.

  12. Laser surgery - skin

    MedlinePlus

    A laser is a light beam that can be focused on a very small area. The laser heats cells in the area being ... burst." There are several types of lasers. Each laser has specific uses. The color of the light beam used is directly related to the type of ...

  13. New laser materials for laser diode pumping

    NASA Technical Reports Server (NTRS)

    Jenssen, H. P.

    1990-01-01

    The potential advantages of laser diode pumped solid state lasers are many with high overall efficiency being the most important. In order to realize these advantages, the solid state laser material needs to be optimized for diode laser pumping and for the particular application. In the case of the Nd laser, materials with a longer upper level radiative lifetime are desirable. This is because the laser diode is fundamentally a cw source, and to obtain high energy storage, a long integration time is necessary. Fluoride crystals are investigated as host materials for the Nd laser and also for IR laser transitions in other rare earths, such as the 2 micron Ho laser and the 3 micron Er laser. The approach is to investigate both known crystals, such as BaY2F8, as well as new crystals such as NaYF8. Emphasis is on the growth and spectroscopy of BaY2F8. These two efforts are parallel efforts. The growth effort is aimed at establishing conditions for obtaining large, high quality boules for laser samples. This requires numerous experimental growth runs; however, from these runs, samples suitable for spectroscopy become available.

  14. Laser doping for high-efficiency silicon solar cells

    NASA Astrophysics Data System (ADS)

    Jäger, Ulrich; Wolf, Andreas; Steinhauser, Bernd; Benick, Jan; Nekarda, Jan; Preu, Ralf

    2012-10-01

    Selective laser doping is a versatile tool for the local adaption of doping profiles in a silicon substrate. By adjusting the laser fluence as well as the pulse width the maximum melt depth in the silicon can be controlled. Longer pulses lead to lower temperatures in the material and can help to enlarge the process window as ablation sets in at higher fluencies. For the fabrication of highly efficient silicon solar cells, laser doping can be used for efficiency improvement and process simplification. In passivated emitter and rear cells (PERC), selective laser doping can be used for selective emitter formation. Employing such a process, an efficiency boost of Δ ƞ= 0.4%abs was observed on commercial Cz-Si material. Laser doping was also used for process simplification for the fabrication of locally doped point contacts at the rear of a solar cell. A simple approach employing a doped passivation layer and a laser doping process allows for efficiencies beyond 22% on high quality n-type silicon.

  15. Parametric Study of Carbon Nanotube Production by Laser Ablation Process

    NASA Technical Reports Server (NTRS)

    Arepalli, Sivaram; Nikolaev, Pavel; Holmes, William; Hadjiev, Victor; Scott, Carl

    2002-01-01

    Carbon nanotubes form a new class of nanomaterials that are presumed to have extraordinary mechanical, electrical and thermal properties. The single wall nanotubes (SWNTs) are estimated to be 100 times stronger than steel with 1/6th the weight; electrical carrying capacity better than copper and thermal conductivity better than diamond. Applications of these SWNTs include possible weight reduction of aerospace structures, multifunctional materials, nanosensors and nanoelectronics. Double pulsed laser vaporization process produces SWNTs with the highest percentage of nanotubes in the output material. The normal operating conditions include a green laser pulse closely followed by an infrared laser pulse. Lasers ab late a metal-containing graphite target located in a flow tube maintained in an oven at 1473K with argon flow of 100 sccm at a 500 Torr pressure. In the present work a number of production runs were carried out, changing one operating condition at a time. We have studied the effects of nine parameters, including the sequencing of the laser pulses, pulse separation times, laser energy densities, the type of buffer gas used, oven temperature, operating pressure, flow rate and inner flow tube diameters. All runs were done using the same graphite target. The collected nanotube material was characterized by a variety of analytical techniques including scanning electron microscopy (SEM), transmission electron microscopy (TEM), Raman and thermo gravimetric analysis (TGA). Results indicate trends that could be used to optimize the process and increase the efficiency of the production process.

  16. Laser accelerometer

    SciTech Connect

    Vescial, F.; Aronowitz, F.; Niguel, L.

    1990-04-24

    This patent describes a laser accelerometer. It comprises: an optical cavity characterizing a frame having an input axis (x), a cross axis (y) orthogonal to and co-planar with the input axis and a (z) axis passing through the intersection of the (x) and (y) axes, the (z) axis being orthogonal to the plane of the (x) and (y) axes; and (x) axis proof mass having a predetermined blanking surface; a flexible beam having a first end coupled to the (x) axis proof mass and a second end coupled to the frame, deflection of the flexible beams permitting a predetermined range of movement of the (x) proof mass on the input axis in a direction opposite to sensed acceleration of the frame; a laser light source having a mirror means within the cavity for providing a light ray coaxially aligned with the (z) axis; detector means having at least a first detector on a sensitive plane, the plane being normal to the (z) axis; bias and amplifier means coupled to the detector means for providing a bias current to the first detector and for amplifying the intensity signal; the (x) axis proof mass blanking surface being centrally positioned within and normal to the light ray null intensity region to provide increased blanking of the light ray in response to transverse movement of the mass on the input axis; control means responsive to the intensity signal for applying an (x) axis restoring force to restore the (x) axis proof mass to the central position and for providing an (x) axis output signal proportional to the restoring force.

  17. What is a Laser?

    NASA Astrophysics Data System (ADS)

    Julien, Lucile; Schwob, Catherine

    2015-10-01

    The first laser was built more than 50 years ago, inMay 1960: it was a pulsed ruby laser. It was a simple laboratory curiosity and nobody knew what its usefulness could be. Other devices were rapidly demonstrated, and the variety and number of lasers in the world increased at a huge rate. Currently, the annual laser world market is worth about 6 billion dollars. Thanks to the remarkable properties of laser light, laser applications increase steadily in the domains of industry, building, medicine, telecommunications, etc. One can find many lasers in research laboratories, and they are used more and more in our everyday life and almost everybody has already seen a laser beam. The goal of the first chapter of this book is to explain simply what a laser is, how it is built and how it operates. Firstly, let us point out the outstanding properties of the laser light.

  18. Tunable lasers- an overview

    SciTech Connect

    Guenther, B.D.; Buser, R.G.

    1982-08-01

    This overview of tunable lasers describes their applicability to spectroscopy in the ultraviolet and middle infrared ranges; to rapid on-line diagnostics by ultrashort cavity lasers; to exploration, by the free electron laser, for its wide tuning in the far infrared to submillimeter region; to remote detection, in areas such as portable pollution monitors, on-line chemical analyzers, auto exhaust analyzers, and production line controls; to photochemistry; and to other potential areas in diagnostics, communications, and medical and biological sciences. The following lasers are characterized by their tunability: solid state lasers, primarily alexandrite, with a tuning range of ca 1000 Angstroms; color center lasers; semiconductor lasers; dye lasers; gas lasers, where high-pressure CO/sub 2/ discharges are the best known example for a wide tunability range, and research is continuing in systems such as the alkali dimers; and, at wavelengths beyond 10 micrometers, the possibilities beyond Cerenkov and free electron lasers.

  19. Ab initio molecular crystal structures, spectra, and phase diagrams.

    PubMed

    Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

    2014-09-16

    Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling

  20. Towards an ab initio description of correlated materials

    NASA Astrophysics Data System (ADS)

    Yee, Chuck-Hou

    Strongly-correlated materials are a rich playground for physical phenomena, exhibiting complex phase diagrams with many competing orders. Ab initio insights into materials combined with physical ideas provide the ability to identify the organizing principles driving the correlated electronic behavior and pursue first-principles design of new compounds. Realistic modeling of correlated materials is an active area of research, especially with the recent merger of density functional theory (DFT) with dynamical mean-field theory (DMFT). This thesis is structured in two parts. The first describes the methods and algorithmic developments which drive advances in DFT+DMFT. In Ch. 2 and 3, we provide an overview of the two foundational theories, DMFT and DFT. In the second half of Ch. 3, we describe some of the principles guiding the combination of the two theories to form DFT+DMFT. In Ch. 4, we describe the algorithm lying at the heart of modern DFT+DMFT implementations, the hybridization expansion formulation of continuous-time quantum monte carlo (CTQMC) for the general Anderson impurity problem, as well as a fast rejection algorithm for speeding-up the local trace evaluation. The final chapter in the methods section describes an algorithm for direct sampling of the partition function, and thus the free energy and entropy, of simple Anderson impurity models within CTQMC. The second part of the thesis is a collection of applications of our ab initio approach to key correlated materials. We first apply our method to plutonium binary alloys (Ch. 6), which when supplemented with slave-boson mean-field theory, allows us to understand the observed photoemission spectra. Ch. 7 describes the computation of spectra and optical conductivity for rare-earth nickelates grown as epitaxial thin films. In the final two chapters, we turn our attention to the high-temperature superconductors. In the first, we show that the charge-transfer energy is a key chemical variable which controls

  1. Surgical lasers in dermatology

    NASA Astrophysics Data System (ADS)

    Szymanczyk, Jacek; Nowakowski, Wlodzimierz; Golebiowska, Aleksandra; Michalska, I.; Mindak, Marek K.

    1997-10-01

    Almost every laser for medical applications was first tried in dermatology. The efficiency of YAG, CO2, and Argon lasers on this area and their potential advantages over conventional methods were mostly evaluated by cosmetic effect of laser therapy. The indications for different laser treatment in such dermatological cases as: angiomas, telangiectasias, pigmented lesions, nevus flammeus congenitus, deep cavernous angiomas, skin neoplasms and condylomata acuminata are discussed in this paper and the results of the laser therapy are also presented.

  2. The laser in urology

    NASA Astrophysics Data System (ADS)

    Hofstetter, Alfons G.

    2002-10-01

    Laser is an acronym for a physical principle and means: Light Amplification by stimulated Emission of Radiation. This principle offers a lot of tissue/light effects caused by the parameters: power density/time and the special qualities of the laser light. Nowadays for diagnosis and therapy following lasers are used in urology: Krypton- and Dye-lasers as well as the Neodymium-YAG- (nd:YAG-), Holmium-YAG (Ho:YAG-), Diode-, Argon- and the CO2-lasers.

  3. Intracavity Raman lasers

    SciTech Connect

    Band, Y.B.; Ackerhalt, J.R.; Krasinski, J.S.; Heller, D.F.

    1989-02-01

    Experimental and theoretical studies of intracavity Raman lasers are presented. Advantages of intracavity Raman lasers, particularly for low-emission cross section and broadly tunable vibronic gain media, are described. Experimental studies of a hydrogen gas Raman laser pumped inside the cavity of an alexandrite laser are presented. A theoretical model of the dynamics of a unidirectional intracavity Raman ring laser is developed and solved analytically. This model is adapted to simulate experiments.

  4. Tunable Dual Semiconductor Laser

    NASA Technical Reports Server (NTRS)

    Mukai, Seiji; Kapon, Eli; Katz, Joseph; Margalit, Shlomo; Yariv, Amnon

    1987-01-01

    Parallel lasers interact in shared space to alter output wavelength. New device consists of two stripe lasers in aluminum gallium arsenide chip. Parallel stripes close enough so light from lower laser coupled into upper laser and vice versa. Lasers operated by low-duty-cycle current pulses. Lasing threshold of each about 100 mA. Currents controlled independently. Useful in optical communications systems employing wavelength-division multiplexing.

  5. Blue upconversion thulium laser

    SciTech Connect

    Nguyen, D.C.; Faulkner, G.E.; Weber, M.E.; Dulick, M.

    1990-01-01

    Upconversion has been an active area of research for at least two decades, mainly because of its wide ranging applications from infrared quantum counters, visible-emitting phosphors, to upconversion lasers. The upconversion lasers have recently become attractive with the advent of semiconductor laser diodes as the pump source. In an upconversion laser, the laser active ion is excited by internal upconversion of near-ir or red light via multiphoton excitation or cooperative processes and emits anti-Stokes visible light. Since the laser diode output wavelength can be composition turned to match the upconversion laser ion absorption lines, a substantial fraction of the ions can be driven into higher energy levels, thus enhancing the upconversion process. These upconversion solid-state lasers offer a potentially simple and compact source of visible coherent light with semiconductor laser diode excitation. We recently reported a novel upconversion thulium laser that emits blue light at 77 K. In this paper additional data on this 77 K upconversion laser as well as preliminary results on the room temperature upconversion laser are presented. In these demonstrations, dye lasers were used instead of diode lasers because they were more readily available than high power semiconductor laser diodes and their wavelengths could be adjusted easily. 14 refs., 5 figs., 1 tab.

  6. Erythema Ab Igne due to Heating Pad Use: A Case Report and Review of Clinical Presentation, Prevention, and Complications

    PubMed Central

    Milchak, Marissa; Smucker, Joanne; Chung, Catherine G.; Seiverling, Elizabeth V.

    2016-01-01

    Erythema ab igne is an asymptomatic cutaneous condition caused by exposure to heat. Cases of erythema ab igne may prove to be diagnostically challenging due to lack of familiarity with the condition. While this dermatosis carries a favorable prognosis, nonmelanoma skin cancers have been reported to arise within lesions of erythema ab igne. Erythema ab igne is preventable, and, thus, clinicians should provide education regarding safe use of heating devices to patients using these products in both outpatient and inpatient settings. PMID:26880929

  7. Ab initio studies of niobium defects in uranium

    SciTech Connect

    Xiang, S; Huang, H; Hsiung, L

    2007-06-01

    Uranium (U), with the addition of small amount of niobium (Nb), is stainless. The Nb is fully miscible with the high temperature phase of U and tends to segregate upon cooling below 647 C. The starting point of segregation is the configuration of Nb substitutional or interstitial defects. Using density-functional-theory based ab initio calculations, the authors find that the formation energy of a single vacancy is 1.08 eV, that of Nb substitution is 0.59 eV, that of Nb interstitial at octahedral site is 1.58 eV, and that of Nb interstitial at tetrahedral site is 2.35 eV; all with reference to a reservoir of {gamma} phase U and pure Nb. The formation energy of Nb defects correlates with the local perturbation of electron distribution; higher formation energy to larger perturbation. Based on this study, Nb atoms thermodynamically prefer to occupy substitutional sites in {gamma} phase U, and they prefer to be in individual substitutional defects than clusters.

  8. Melting curves of metals by ab initio calculations

    NASA Astrophysics Data System (ADS)

    Minakov, Dmitry; Levashov, Pavel

    2015-06-01

    In this work we used several ab initio approaches to reproduce melting curves and discussed their abilities, advantages and drawbacks. We used quasiharmonic appoximation and Lindemann criterion to build melting curves in wide region of pressures. This approach allows to calculate the total free energy of electrons and phonons, so it is possible to obtain all thermodynamic properties in the crystalline state. We also used quantum molecular dynamics simulations to investigate melting at various pressures. We explored the size-effect of the heat until it melts (HUM) method in detail. Special attention was paid to resolve the boundaries of the melting region on density. All calculations were performed for aluminum, copper and gold. Results were in good agreement with available experimental data. Also we studied the influence of electronic temperature on melting curves. It turned out that the melting temperature increased with the rise of electron temperature at normal density and had non-monotonic behavior at higher densities. This work is supported by the Ministry of Education and Science of the Russian Federation (Project No. 3.522.2014/K).

  9. Ab initio simulation of gap discrete breathers in strained graphene

    NASA Astrophysics Data System (ADS)

    Lobzenko, I. P.; Chechin, G. M.; Bezuglova, G. S.; Baimova, Yu. A.; Korznikova, E. A.; Dmitriev, S. V.

    2016-03-01

    The methods of the density functional theory were used for the first time for the simulation of discrete breathers in graphene. It is demonstrated that breathers can exist with frequencies lying in the gap of the phonon spectrum, induced by uniaxial tension of a monolayer graphene sheet in the "zigzag" direction (axis X), polarized in the "armchair" direction (axis Y). The found gap breathers are highly localized dynamic objects, the core of which is formed by two adjacent carbon atoms located on the Y axis. The atoms surrounding the core vibrate at much lower amplitudes along both the axes ( X and Y). The dependence of the frequency of these breathers on amplitude is found, which shows a soft type of nonlinearity. No breathers of this type were detected in the gap induced by stretching along the Y axis. It is shown that the breather vibrations may be approximated by the Morse oscillators, the parameters of which are determined from ab initio calculations. The results are of fundamental importance, as molecular dynamics calculations based on empirical potentials cannot serve as a reliable proof of the existence of breathers in crystals.

  10. Volumic omit maps in ab initio dual-space phasing.

    PubMed

    Oszlányi, Gábor; Sütő, András

    2016-07-01

    Alternating-projection-type dual-space algorithms have a clear construction, but are susceptible to stagnation and, thus, inefficient for solving the phase problem ab initio. To improve this behaviour new omit maps are introduced, which are real-space perturbations applied periodically during the iteration process. The omit maps are called volumic, because they delete some predetermined subvolume of the unit cell without searching for atomic regions or analysing the electron density in any other way. The basic algorithms of positivity, histogram matching and low-density elimination are tested by their solution statistics. It is concluded that, while all these algorithms based on weak constraints are practically useless in their pure forms, appropriate volumic omit maps can transform them to practically useful methods. In addition, the efficiency of the already useful reflector-type charge-flipping algorithm can be further improved. It is important that these results are obtained by using non-sharpened structure factors and without any weighting scheme or reciprocal-space perturbation. The mathematical background of volumic omit maps and their expected applications are also discussed. PMID:27357850

  11. Ab initio study of optical excitations in VO2

    NASA Astrophysics Data System (ADS)

    Coulter, John; Gali, Adam; Manousakis, Efstratios

    2014-03-01

    Motivated by recent experimental efforts to fabricate p-n junctions from transition metal oxides (TMOs) and a recent theoretical study claiming TMOs to be good absorbers and promising materials for efficient carrier multiplication, we study the optical properties of a prototypical TMO, the insulator M1 phase of vanadium dioxide (VO2), by ab initio methods. We applied the Bethe-Salpeter equations (BSE) to calculate the optical properties, starting from self-consistent GW quasi-particle energy levels and states. In contrast to expectations, the exciton binding energy obtained by BSE is in good agreement with the experiment. We find that the electron-electron interaction is very strong which makes this material promising for efficient carrier multiplication that might lead to an enhanced efficiency in photo-voltaics applications. To illustrate this more quantitatively, we calculated the impact ionization rate within the independent quasiparticle approximation, and find that the rate is significantly higher than silicon in the region of highest solar intensity, due to the strong multiple carrier excitations.

  12. Ab initio studies of phoshorene island single electron transistor.

    PubMed

    Ray, S J; Venkata Kamalakar, M; Chowdhury, R

    2016-05-18

    Phosphorene is a newly unveiled two-dimensional crystal with immense potential for nanoelectronic and optoelectronic applications. Its unique electronic structure and two dimensionality also present opportunities for single electron devices. Here we report the behaviour of a single electron transistor (SET) made of a phosphorene island, explored for the first time using ab initio calculations. We find that the band gap and the charging energy decrease monotonically with increasing layer numbers due to weak quantum confinement. When compared to two other novel 2D crystals such as graphene and MoS2, our investigation reveals larger adsorption energies of gas molecules on phosphorene, which indicates better a sensing ability. The calculated charge stability diagrams show distinct changes in the presence of an individual molecule which can be applied to detect the presence of different molecules with sensitivity at a single molecular level. The higher charging energies of the molecules within the SET display operational viability at room temperature, which is promising for possible ultra sensitive detection applications. PMID:27093536

  13. Ab initio studies of phosphorene island single electron transistor

    NASA Astrophysics Data System (ADS)

    Ray, S. J.; Venkata Kamalakar, M.; Chowdhury, R.

    2016-05-01

    Phosphorene is a newly unveiled two-dimensional crystal with immense potential for nanoelectronic and optoelectronic applications. Its unique electronic structure and two dimensionality also present opportunities for single electron devices. Here we report the behaviour of a single electron transistor (SET) made of a phosphorene island, explored for the first time using ab initio calculations. We find that the band gap and the charging energy decrease monotonically with increasing layer numbers due to weak quantum confinement. When compared to two other novel 2D crystals such as graphene and MoS2, our investigation reveals larger adsorption energies of gas molecules on phosphorene, which indicates better a sensing ability. The calculated charge stability diagrams show distinct changes in the presence of an individual molecule which can be applied to detect the presence of different molecules with sensitivity at a single molecular level. The higher charging energies of the molecules within the SET display operational viability at room temperature, which is promising for possible ultra sensitive detection applications.

  14. An Ab Initio Based Potential Energy Surface for Water

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

    1996-01-01

    We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

  15. Ab-intitio studies of electronic properties of chalcogenide spinels.

    NASA Astrophysics Data System (ADS)

    Chshiev, Mairbek; Wang, Y.-H. A.; Gupta, Arunava; Bettinger, Joanna; Suzuki, Yuri; Butler, William H.

    2007-03-01

    CuCr2Se4 is a normal chalcogenide spinel which exhibits ferromagnetic properties including a relatively high Curie temperature of 450 K [1] which makes it a promising candidate for use in spintronics devices. Another chalcogenide spinel of enhanced interest for spintronics is CdCr2Se4 which seems to be a promising ferromagnetic semiconductor for electrical spin injection into III-V device heterostructures [2]. We report first principles calculations of the electronic structure of substoichiometric CuCr2Se4-x and CuxCd1-xCrSe4 spinels. The calculations were performed using the Vienna ab-initio simulation program (VASP) within the Generalized Gradient Approximation (GGA) of Density Functional Theory (DFT). Our calculations indicate that both Se deficient CuCr2Se4-x as well as CuxCd1-xCrSe4 show half-metallic behavior over a wide range of x with a gap around the Fermi level in the minority density of states. [1] F.K. Lotgering, Solid State Commun. 2 (1964) 55 [2] G. Kioseoglou et al., Nature Materials 3 (2004) 799

  16. Ab initio description of the exotic unbound 7He nucleus

    DOE PAGESBeta

    Baroni, Simone; Navratil, Petr; Quaglioni, Sofia

    2013-01-11

    In this study, the neutron-rich unbound 7He nucleus has been the subject of many experimental investigations. While the ground-state 3/2– resonance is well established, there is a controversy concerning the excited 1/2– resonance reported in some experiments as low lying and narrow (ER~1 MeV, Γ≤1 MeV) while in others as very broad and located at a higher energy. This issue cannot be addressed by ab initio theoretical calculations based on traditional bound-state methods. We introduce a new unified approach to nuclear bound and continuum states based on the coupling of the no-core shell model, a bound-state technique, with the no-coremore » shell model combined with the resonating-group method, a nuclear scattering technique. Our calculations describe the ground-state resonance in agreement with experiment and, at the same time, predict a broad 1/2– resonance above 2 MeV.« less

  17. Ab initio investigation of grain boundary cohesion in Al alloys

    NASA Astrophysics Data System (ADS)

    Zhang, Shengjun; Kontsevoi, Oleg Y.; Freeman, A. J.; Olson, G. B.

    2010-03-01

    Strength and hardness of aluminum alloys can be substantially increased by alloying with Mg, Zn, Cu, Si, and other elements. The main drawback of Al alloys is their susceptibility to stress corrosion cracking, which is caused by alloying impurities segregated at grain boundaries. We investigated the embrittling and cohesion-enhancing effects of impurities on a σ5(012)[100] grain boundary in Al by means of the full-potential linearized augmented plane-wave (FLAPW) method within the framework of the Rice-Wang thermodynamic model and within the ab initio tensile test approach. We calculated segregation energies, analyzed local atomic configurations, electronic structures and spatial charge density distributions around segregated impurities, and identified the roles of atomic size and the bonding behavior of the impurity with the surrounding Al atoms. The results show that He, H and Na are strong embrittlers, Zn is a weak embrittler, while Sc, B, Cu and Mg are cohesion enhancers. We further evaluated the effect of co-alloying with two or more elements on grain boundary strength. This work provides a fundamental basis for the design of high strength Al alloys.

  18. Ab Initio Simulation of the Photoelectron Spectrum for Methoxy Radical

    NASA Astrophysics Data System (ADS)

    Cheng, Lan; Weichman, Marissa L.; Kim, Jongjin B.; Ichino, Takatoshi; Neumark, Daniel; Stanton, John F.

    2015-06-01

    A theoretical simulation of the photoelectron spectrum for the ground state of methoxy radical is reported based on the quasidiabatic model Hamiltonian originally proposed by Köppel, Domcke, and Cederbaum. The parameters in the model Hamiltonian have been obtained from ab initio coupled-cluster calculations. The linear and quadratic force constants have been calculated using equation-of-motion coupled-cluster ionization potential method with the singles, doubles, and triples (EOMIP-CCSDT) truncation scheme together with atomic natural orbital basis sets of triple-zeta quality (ANO1). The cubic and quartic force constants have been obtained from EOMIP-CCSD calculations with ANO basis sets of double-zeta quality (ANO0), and the spin-orbit coupling constant has been computed at the EOMIP-CCSD/pCVTZ level. The nuclear Schroedinger equation has been solved using the Lanzcos algorithm to obtain vibronic energy levels as well as the corresponding intensities. The simulated spectrum compares favorably with the recent high-resolution slow electron velocity-map imaging experiment for vibronic levels up to 2000 cm-1.

  19. Exploring the free energy surface using ab initio molecular dynamics.

    PubMed

    Samanta, Amit; Morales, Miguel A; Schwegler, Eric

    2016-04-28

    Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational and algorithmic perspectives. In this regard, schemes that utilize a set of pre-defined order parameters to sample the relevant parts of the configuration space [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006); J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008)] have proved useful. Here, we demonstrate how these order-parameter aided temperature accelerated sampling schemes can be used within the Born-Oppenheimer and the Car-Parrinello frameworks of ab initio molecular dynamics to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways. We have used these methods to identify the metastable structures and reaction pathways in SiO2 and Ti. In addition, we have used the string method [W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 66, 052301 (2002); L. Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] within the density functional theory to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hexagonal closed packed to face centered cubic phase transition in Ti. PMID:27131525

  20. TOPICAL REVIEW: Ab initio symplectic no-core shell model

    NASA Astrophysics Data System (ADS)

    Dytrych, T.; Sviratcheva, K. D.; Draayer, J. P.; Bahri, C.; Vary, J. P.

    2008-12-01

    The no-core shell model (NCSM) is a prominent ab initio method that yields a good description of the low-lying states in few-nucleon systems as well as in more complex p-shell nuclei. Nevertheless, its applicability is limited by the rapid growth of the many-body basis with larger model spaces and increasing number of nucleons. The symplectic no-core shell model (Sp-NCSM) aspires to extend the scope of the NCSM beyond the p-shell region by augmenting the conventional spherical harmonic oscillator basis with the physically relevant symplectic \\SpR{3} symmetry-adapted configurations of the symplectic shell model that describe naturally the monopole-quadrupole vibrational and rotational modes, and also partially incorporate α-cluster correlations. In this review, the models underpinning the Sp-NCSM approach, namely, the NCSM, the Elliott SU(3) model and the symplectic shell model, are discussed. Following this, a prescription for constructing translationally invariant symplectic configurations in the spherical harmonic oscillator basis is given. This prescription is utilized to unveil the extent to which symplectic configurations enter into low-lying states in 12C and 16O nuclei calculated within the framework of the NCSM with the JISP16 realistic nucleon-nucleon interaction. The outcomes of this proof-of-principle study are presented in detail.

  1. Structure classification of AB solids via machine learning

    NASA Astrophysics Data System (ADS)

    Guberntis, J. E.; Pilania, G.; Lookman, T.

    2015-03-01

    We explored the use of machine learning methods, specifically support vector machines and various forms of cross-validation, for the task of classifying the crystal structures of the octet AB solids. We partitioned a set of 75 solids into rocksalt and non-rocksalt structures and thus performed a binary classification task. We found that using the standard indices (rσ ,rπ) , suggested by St. John and Bloch several decades ago, enabled an average success in classification of 92 % . Our main new result is our finding that using just rσ and the excess Born effective charge ΔZA of the A atom,computed by DFT, enabled an average success of 98 % , prompting us to propose (rσ , ΔZA) as a replacement for the St. John-Bloch pair. In general, we found that adding one or two other features to the St. John-Bloch pair, unless they include the excess Born effective charge, generally decreases the average success rate. Supported by the Department of Energy.

  2. Microsolvation of methyl hydrogen peroxide: Ab initio quantum chemical approach

    NASA Astrophysics Data System (ADS)

    Kulkarni, Anant D.; Rai, Dhurba; Bartolotti, Libero J.; Pathak, Rajeev K.

    2009-08-01

    Methyl hydrogen peroxide (MHP), one of the simplest organic hydroperoxides, is a strong oxidant, with enhanced activity in aqueous ambience. The present study investigates, at the molecular level, the role of hydrogen bonding that is conducive to cluster formation of MHP with water molecules from its peroxide end, with the methyl group remaining hydrophobic for up to five water molecules. Ab initio quantum chemical computations on MHP⋯(H2O)n, [n =1-5] are performed at second order Møller-Plesset (MP2) perturbation theory employing the basis sets 6-31G(d,p) and 6-311++G(2d,2p) to study the cluster formation of MHP with water molecules from its peroxide end and hydrophobic hydration due to the methyl group. Successive addition of water molecules alters the hydrogen bonding pattern, which leads to changes in overall cluster geometry and in turn to IR vibrational frequency shifts. Molecular co-operativity in these clusters is gauged directly through a detailed many-body interaction energy analysis. Molecular electrostatic potential maps are shown to have a bearing on predicting further growth of these clusters, which is duly corroborated through sample calculations for MHP⋯(H2O)8. Further, a continuum solvation model calculation for energetically stable clusters suggests that this study should serve as a precursor for pathways to aqueous solvation of MHP.

  3. Ab initio study of MoS2 nanotube bundles

    NASA Astrophysics Data System (ADS)

    Verstraete, Matthieu; Charlier, Jean-Christophe

    2003-07-01

    Recently, the synthesis of a new phase of MoS2I1/3 stoichiometry was reported [M. Remskar, A. Mrzel, Z. Skraba, A. Jesih, M. Ceh, J. Demšar, P. Stadelmann, F. Lévy, and D. Mihailovic, Science 292, 479 (2001)]. Electron microscope images and diffraction data were interpreted to indicate bundles of sub-nanometer-diameter single-wall MoS2 nanotubes. After experimental characterization, the structure was attributed to an assembly of “armchair” nanotubes with interstitial iodine. Using first-principles total-energy calculations, bundles of MoS2 nanotubes with different topologies and stoichiometries are investigated. All of the systems are strongly metallic. Configurations with “zigzag” structures are found to be more stable energetically than the “armchair” ones, though all of the structures have similar stabilities. After relaxation, there remain several candidates which give a lattice parameter in relative agreement with experiment. Further, spin-polarized calculations indicate that a structure with armchair tubes iodine atoms in their center acquires a very large spontaneous magnetic moment of 12μB, while the other structures are nonmagnetic. Our ab initio calculations show that in most of the other structures, the tubes are very strongly bound together, and that the compounds should be considered as a crystal, rather than as a bundle of tubes in the habitual sense.

  4. Ab initio modelling of methane hydrate thermophysical properties.

    PubMed

    Jendi, Z M; Servio, P; Rey, A D

    2016-04-21

    The key thermophysical properties of methane hydrate were determined using ab initio modelling. Using density functional theory, the second-order elastic constants, heat capacity, compressibility, and thermal expansion coefficient were calculated. A wide and relevant range of pressure-temperature conditions were considered, and the structures were assessed for stability using the mean square displacement and radial distribution functions. Methane hydrate was found to be elastically isotropic with a linear dependence of the bulk modulus on pressure. Equally significant, multi-body interactions were found to be important in hydrates, and water-water interactions appear to strongly influence compressibility like in ice Ih. While the heat capacity of hydrate was found to be higher than that of ice, the thermal expansion coefficient was significantly lower, most likely due to the lower rigidity of hydrates. The mean square displacement gave important insight into stability, heat capacity, and elastic moduli, and the radial distribution functions further confirmed stability. The presented results provide a much needed atomistic thermoelastic characterization of methane hydrates and are essential input for the large-scale applications of hydrate detection and production. PMID:27019976

  5. Mapping α Centauri AB for Possible Habitable Planets

    NASA Astrophysics Data System (ADS)

    Quarles, Billy L.; Lissauer, Jack J.

    2016-06-01

    The alpha Centauri AB star system, our closest stellar neighbors, has been studied for many decades and ACESat (Belikov et al. AAS Meeting #225, #311.01, 2015) is a proposed space mission designed to directly image Earth-sized planets in the habitable zones of both of these stars. The alpha Centauri system is older than our Sun, so any resident planets are expected to occupy long-lived orbits. We evaluate the extent of these trajectories where planets are able to orbit for billion-year timescales. The distribution of long-lived orbits is mapped to the sky plane to indicate regions where planets may appear relative to each stellar component. Our results confirm qualitatively those of Wiegert & Holman (Astron. J. 113, 1445, 1997) regarding the approximate size of the regions of stable orbits, which are larger for retrograde orbits relative to the binary than for prograde orbits. Moreover, we find that orbits beyond each star’s habitable zone are affected by a dynamical imprint from the binary orbit due to mean motion resonances and the Lidov-Kozai Mechanism. Stable planets can exist near the plane of the binary orbit within each stellar habitable zone, whereas highly inclined orbits are typically short-lived. These results are of special interest as they can guide the search process of our stellar neighbors in future missions.

  6. Engineering Room-temperature Superconductors Via ab-initio Calculations

    NASA Astrophysics Data System (ADS)

    Gulian, Mamikon; Melkonyan, Gurgen; Gulian, Armen

    The BCS, or bosonic model of superconductivity, as Little and Ginzburg have first argued, can bring in superconductivity at room temperatures in the case of high-enough frequency of bosonic mode. It was further elucidated by Kirzhnitset al., that the condition for existence of high-temperature superconductivity is closely related to negative values of the real part of the dielectric function at finite values of the reciprocal lattice vectors. In view of these findings, the task is to calculate the dielectric function for real materials. Then the poles of this function will indicate the existence of bosonic excitations which can serve as a "glue" for Cooper pairing, and if the frequency is high enough, and the dielectric matrix is simultaneously negative, this material is a good candidate for very high-Tc superconductivity. Thus, our approach is to elaborate a methodology of ab-initio calculation of the dielectric function of various materials, and then point out appropriate candidates. We used the powerful codes (TDDF with the DP package in conjunction with ABINIT) for computing dielectric responses at finite values of the wave vectors in the reciprocal lattice space. Though our report is concerned with the particular problem of superconductivity, the application range of the data processing methodology is much wider. The ability to compute the dielectric function of existing and still non-existing (though being predicted!) materials will have many more repercussions not only in fundamental sciences but also in technology and industry.

  7. Ab initio simulations of pseudomorphic silicene and germanene bidimensional heterostructures

    NASA Astrophysics Data System (ADS)

    Debernardi, Alberto; Marchetti, Luigi

    2016-06-01

    Among the novel two-dimensional (2D) materials, silicene and germanene, which are two honeycomb crystal structures composed of a monolayer of Si and Ge, respectively, have attracted the attention of material scientists because they combine the advantages of the new 2D ultimate-scaled electronics with their compatibility with industrial processes presently based on Si and Ge. We envisage pseudomorphic lateral heterostructures based on ribbons of silicene and germanene, which are the 2D analogs of conventional 3D Si/Ge superlattices and quantum wells. In spite of the considerable lattice mismatch (˜4 % ) between free-standing silicene and germanene, our ab initio simulations predict that, considering striped 2D lateral heterostructures made by alternating silicene and germanene ribbons of constant width, the silicene/germanene junction remains pseudomorphic—i.e., it maintains lattice-matched edges—up to critical ribbon widths that can reach some tens of nanometers. Such critical widths are one order of magnitude larger than the critical thickness measured in 3D pseudomorphic Si/Ge heterostructures and the resolution of state-of-the-art lithography, thus enabling the possibility of lithography patterned silicene/germanene junctions. We computed how the strain produced by the pseudomorphic growth modifies the crystal structure and electronic bands of the ribbons, providing a mechanism for band-structure engineering. Our results pave the way for lithography patterned lateral heterostructures that can serve as the building blocks of novel 2D electronics.

  8. A coupled "AB" system: Rogue waves and modulation instabilities

    NASA Astrophysics Data System (ADS)

    Wu, C. F.; Grimshaw, R. H. J.; Chow, K. W.; Chan, H. N.

    2015-10-01

    Rogue waves are unexpectedly large and localized displacements from an equilibrium position or an otherwise calm background. For the nonlinear Schrödinger (NLS) model widely used in fluid mechanics and optics, these waves can occur only when dispersion and nonlinearity are of the same sign, a regime of modulation instability. For coupled NLS equations, rogue waves will arise even if dispersion and nonlinearity are of opposite signs in each component as new regimes of modulation instability will appear in the coupled system. The same phenomenon will be demonstrated here for a coupled "AB" system, a wave-current interaction model describing baroclinic instability processes in geophysical flows. Indeed, the onset of modulation instability correlates precisely with the existence criterion for rogue waves for this system. Transitions from "elevation" rogue waves to "depression" rogue waves are elucidated analytically. The dispersion relation as a polynomial of the fourth order may possess double pairs of complex roots, leading to multiple configurations of rogue waves for a given set of input parameters. For special parameter regimes, the dispersion relation reduces to a cubic polynomial, allowing the existence criterion for rogue waves to be computed explicitly. Numerical tests correlating modulation instability and evolution of rogue waves were conducted.

  9. Ab Initio Investigation of NH_3-O_2 Exciplex

    NASA Astrophysics Data System (ADS)

    Haupert, L. M.; Simpson, G.; Slipchenko, L. V.

    2010-06-01

    In their recent investigation of fluorescence from poly(amido amine) (PAMAM) dendrimers, Chu and Imae suggested an exciplex composed of tertiary amine and oxygen molecules might be responsible for fluorescence in PAMAM dendrimers. In this work, we present an ab initio investigation of the electronic structure of a possible ammonia-oxygen exciplex model system using equation-of-motion coupled cluster techniques. Geometry optimization of the triplet ground state produced a weakly bound state with an equilibrium separation of ˜ 3.5 Å, and an excited state geometry scan revealed a bound, excited triplet state with an equilibrium separation of 2.02 Å, consistent with results of earlier PM3 work by Juranic et al. The energy gap between the triplet ground state and first triplet excited state of the exciplex at 2.02 Å is 412.8 nm, lending support to the exciplex hypothesis. C.-C. Chu, and T. Imae, Macromol. Rapid. Commun., 30, 89-93 (2009). I. Juranic, H. S. Rzepa, and Y. MinYan, J. Chem. Soc. Perkin Trans., 2 (1990)

  10. Exploring the free energy surface using ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

    2016-04-01

    Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational and algorithmic perspectives. In this regard, schemes that utilize a set of pre-defined order parameters to sample the relevant parts of the configuration space [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006); J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008)] have proved useful. Here, we demonstrate how these order-parameter aided temperature accelerated sampling schemes can be used within the Born-Oppenheimer and the Car-Parrinello frameworks of ab initio molecular dynamics to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways. We have used these methods to identify the metastable structures and reaction pathways in SiO2 and Ti. In addition, we have used the string method [W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 66, 052301 (2002); L. Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] within the density functional theory to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hexagonal closed packed to face centered cubic phase transition in Ti.

  11. Accurate ab initio vibrational energies of methyl chloride

    SciTech Connect

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-06-28

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH{sub 3}{sup 35}Cl and CH{sub 3}{sup 37}Cl. The respective PESs, CBS-35{sup  HL}, and CBS-37{sup  HL}, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY {sub 3}Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35{sup  HL} and CBS-37{sup  HL} PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm{sup −1}, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH{sub 3}Cl without empirical refinement of the respective PESs.

  12. Ab Initio Potential Energy Surface for H-H2

    NASA Technical Reports Server (NTRS)

    Patridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene

    1993-01-01

    Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

  13. Ab initio description of p-shell hypernuclei.

    PubMed

    Wirth, Roland; Gazda, Daniel; Navrátil, Petr; Calci, Angelo; Langhammer, Joachim; Roth, Robert

    2014-11-01

    We present the first ab initio calculations for p-shell single-Λ hypernuclei. For the solution of the many-baryon problem, we develop two variants of the no-core shell model with explicit Λ and Σ(+),Σ(0),Σ(-) hyperons including Λ-Σ conversion, optionally supplemented by a similarity renormalization group transformation to accelerate model-space convergence. In addition to state-of-the-art chiral two- and three-nucleon interactions, we use leading-order chiral hyperon-nucleon interactions and a recent meson-exchange hyperon-nucleon interaction. We validate the approach for s-shell hypernuclei and apply it to p-shell hypernuclei, in particular to (Λ)(7)Li, (Λ)(9)Be, and (Λ)(13)C. We show that the chiral hyperon-nucleon interactions provide ground-state and excitation energies that generally agree with experiment within the cutoff dependence. At the same time we demonstrate that hypernuclear spectroscopy provides tight constraints on the hyperon-nucleon interactions. PMID:25415901

  14. Ab initio SCF calculations on hydrogen bonded cresol isomers

    NASA Astrophysics Data System (ADS)

    Pohl, M.; Kleinermanns, K.

    1988-12-01

    Ab initio GAUSSIAN 80 calculations with two different basis sets (STO-3G and 4 31 G*) were performed on hydrogen bonded cresol isomers for comparison with experimental data from free jet fluorescence excitation spectroscopy. For m-cresol, the calculated barriers for hindered internal rotation of the OH-group and the CH3-group are in good agreement with experiment. The calculations show the trans-linear configuration of p-cresol· B-clusters ( B = H2O, CH3OH) to be more stable than the all-planar configuration. This agrees with CI calculations and microwave spectroscopic investigations of the water dimer. Calculations of both the intermolecular stretch and bend frequencies of p-cresol· B-clusters show little dependence on the all-planar or trans-linear configuration but a strong dependence on the choice of the basis set. With the minimal basis set STO-3G, the vibrational energies are generally too high. The agreement between the calculated vibrational frequencies from the 4 31 G* basis set and the experimental values is fair.

  15. Predicting lattice thermal conductivity with help from ab initio methods

    NASA Astrophysics Data System (ADS)

    Broido, David

    2015-03-01

    The lattice thermal conductivity is a fundamental transport parameter that determines the utility a material for specific thermal management applications. Materials with low thermal conductivity find applicability in thermoelectric cooling and energy harvesting. High thermal conductivity materials are urgently needed to help address the ever-growing heat dissipation problem in microelectronic devices. Predictive computational approaches can provide critical guidance in the search and development of new materials for such applications. Ab initio methods for calculating lattice thermal conductivity have demonstrated predictive capability, but while they are becoming increasingly efficient, they are still computationally expensive particularly for complex crystals with large unit cells . In this talk, I will review our work on first principles phonon transport for which the intrinsic lattice thermal conductivity is limited only by phonon-phonon scattering arising from anharmonicity. I will examine use of the phase space for anharmonic phonon scattering and the Grüneisen parameters as measures of the thermal conductivities for a range of materials and compare these to the widely used guidelines stemming from the theory of Liebfried and Schölmann. This research was supported primarily by the NSF under Grant CBET-1402949, and by the S3TEC, an Energy Frontier Research Center funded by the US DOE, office of Basic Energy Sciences under Award No. DE-SC0001299.

  16. Ab initio calculation of double ionization of atoms

    SciTech Connect

    Serov, V. V.

    2013-02-15

    The Solov'ev-Vinitsky method was used to perform an ab initio calculation of the triple-differential cross section for the double single-photon photoionization of helium for the case of equal emitted-electron energies. A Gaussian width {gamma} describing angular electron-electron correlations at the total electron energy E taking values in range between 0.1 and 100 eV was obtained for this cross section. The results agree with available experimental data, but they raise a doubt as to whether the well-known Wannier law {gamma} {proportional_to} E{sup 1/4} is applicable at experimentally accessible energies. The Gaussian width {gamma} was investigated as a function of the total emitted-electron energy for targets that have a strongly asymmetric configuration of the initial state-specifically, a negative atomic-hydrogen ion H{sup -} and heliumin the 1s2s{sup 1}S and 1s3s{sup 1}S excited states. It was found that this function, {gamma}(E), had a maximum at low energies. It was also shown that, at low energies, the dependence of the double-differential cross section on the angle between the emitted-electron momenta for the targets indicated above differed substantially from the Gaussian dependence, featuring maxima whose number was equal to the number of radial nodes in the initial state. This opens new possibilities for a qualitative analysis of the electron structure of targets.

  17. Ab initio calculation of infrared intensities for hydrogen peroxide

    NASA Technical Reports Server (NTRS)

    Rogers, J. D.; Hillman, J. J.

    1982-01-01

    Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

  18. Ab initio simulations of peptide-mineral interactions

    NASA Astrophysics Data System (ADS)

    Hug, Susanna; Hunter, Graeme K.; Goldberg, Harvey; Karttunen, Mikko

    We performed Car-Parrinello Molecular Dynamics (CPMD) simulations of two amino acids, aspartic acid (Asp) and phophoserine (pSer), on a calcium oxalate monohydrate (COM) surface as a model of the interactions of phosphoproteins with biominerals. In our earlier work using in vitro experiments and classical Molecular Dynamics (MD) simulations we have demonstrated the importance of phosphorylation of serine on the interactions of osteopontin (OPN) with COM. We used configurations from our previous classical MD simulations as a starting point for the ab initio simulations. In the case of Asp we found that the α-carboxyl and amine groups form temporary close contacts with the surface. For the dipeptide Asp-pSer the carboxyl groups form permanent close contacts with the surface and the distances of its other functional groups do not vary much. We show how the interaction of carboxyl groups with COM crystal is established and confirm the importance of phosphorylation in mediating the interactions between COM surfaces and OPN.

  19. Ab initio study of the phenol-water cation radical

    NASA Astrophysics Data System (ADS)

    Hobza, Pavel; Burcl, Rudolf; Špirko, Vladimír; Dopfer, Otto; Müller-Dethlefs, Klaus; Schlag, Edward W.

    1994-07-01

    The phenol-water cation radical has been investigated by ab initio theory using the spin-restricted open-shell Hartree-Fock and spin-restricted open-shell second-order Møller-Plesset theories with 3-21G*(O) and 6-31G* basis sets. The full geometrical optimization was performed for several hydrogen-bonded structures and one hemibonded structure. Clearly, the most stable structure has been found for Cs symmetry with the linear hydrogen bond between the proton of the OH group of the phenol cation radical and the oxygen of the water, and the water hydrogens pointing away from the phenyl ring. For this structure harmonic (and for some intermolecular modes anharmonic) vibrational frequencies have been computed for various isotopic complexes. The computed shifts of phenol-localized intramolecular modes on complexation and on deuteration as well as the calculated intermolecular frequencies of the different isotopic complexes allow for an assignment of vibrational frequencies observed in the experimental zero-kinetic-energy (ZEKE) photoelectron spectra. Five out of a possible six intermolecular vibrations and several intramolecular modes have been assigned, including the 18b vibration which shows a strong blue shift in frequency upon complexation. Structure and properties of the phenol-water cation radical are compared with those of the corresponding neutral complex.

  20. An efficient approach to ab initio Monte Carlo simulation

    SciTech Connect

    Leiding, Jeff; Coe, Joshua D.

    2014-01-21

    We present a Nested Markov chain Monte Carlo (NMC) scheme for building equilibrium averages based on accurate potentials such as density functional theory. Metropolis sampling of a reference system, defined by an inexpensive but approximate potential, was used to substantially decorrelate configurations at which the potential of interest was evaluated, thereby dramatically reducing the number needed to build ensemble averages at a given level of precision. The efficiency of this procedure was maximized on-the-fly through variation of the reference system thermodynamic state (characterized here by its inverse temperature β{sup 0}), which was otherwise unconstrained. Local density approximation results are presented for shocked states of argon at pressures from 4 to 60 GPa, where—depending on the quality of the reference system potential—acceptance probabilities were enhanced by factors of 1.2–28 relative to unoptimized NMC. The optimization procedure compensated strongly for reference potential shortcomings, as evidenced by significantly higher speedups when using a reference potential of lower quality. The efficiency of optimized NMC is shown to be competitive with that of standard ab initio molecular dynamics in the canonical ensemble.

  1. Accurate ab initio vibrational energies of methyl chloride.

    PubMed

    Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-06-28

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH3 (35)Cl and CH3 (37)Cl. The respective PESs, CBS-35( HL), and CBS-37( HL), are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35( HL) and CBS-37( HL) PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm(-1), respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH3Cl without empirical refinement of the respective PESs. PMID:26133427

  2. Accurate ab initio vibrational energies of methyl chloride

    NASA Astrophysics Data System (ADS)

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-06-01

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH335Cl and CH337Cl. The respective PESs, CBS-35 HL, and CBS-37 HL, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35 HL and CBS-37 HL PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm-1, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH3Cl without empirical refinement of the respective PESs.

  3. Ab initio study of the bonding in diatomic nickel

    SciTech Connect

    Noell, J.O.; Newton, M.D.; Hay, P.J.; Martin, R.L.; Bobrowicz, F.W.

    1980-09-01

    Hartree--Fock, GVB, and configuration interaction calculations were performed for diatomic nickel using an ab initio effective core potential. A basis set specifically optimized for the /sup 3/D state of atomic nickel is found to be far superior to the more common basis obtained from the /sup 3/F atomic state. Correlation effects are found to be significant in determining the bond energy. In particular, the two electrons of the s--s bond must be appropriately correlated. In addition, correlation effects which one would interpret as being principally intra-atomic in character are found to have a marked effect on the molecular properties. The theoretically predicted bond dissociation energy (D/sub e/) of 43.4 kcal/mol is significantly lower than the experimental estimate of 55 +- 5 kcal/mol. However, molecular partition functions calculated using the present results indicate that the experimental value should be revised downward to a value of approx.46 +- 5 kcal/mol, in good agreement with our calculations. An interatomic distance of 4.27 bohr is computed and compared with experimental estimates. Spectroscopic parameters for dipole-allowed transitions from the ground state were determined from SCF and GVB calculations and discussed in relation to the experimentally observed visible and ultraviolet spectra attributed to Ni/sub 2/.

  4. Ab initio effective interactions for s d -shell valence nucleons

    NASA Astrophysics Data System (ADS)

    Dikmen, E.; Lisetskiy, A. F.; Barrett, B. R.; Maris, P.; Shirokov, A. M.; Vary, J. P.

    2015-06-01

    We perform ab initio no-core shell-model calculations for A =18 and 19 nuclei in a 4 ℏ Ω , or Nmax=4 , model space by using the effective JISP16 and chiral N3LO nucleon-nucleon potentials and transform the many-body effective Hamiltonians into the 0 ℏ Ω model space to construct the A -body effective Hamiltonians in the s d shell. We separate the A -body effective Hamiltonians with A =18 and A =19 into inert core, one-, and two-body components. Then we use these core, one-, and two-body components to perform standard shell-model calculations for the A =18 and A =19 systems with valence nucleons restricted to the s d shell. Finally, we compare the standard shell-model results in the 0 ℏ Ω model space with the exact no-core shell-model results in the 4 ℏ Ω model space for the A =18 and A =19 systems and find good agreement.

  5. Lead-Chalcogenides Under Pressure: Ab-Initio Study

    NASA Astrophysics Data System (ADS)

    Gupta, Dinesh C.; Hamid, Idris

    ab-initio calculations using fully relativistic pseudo-potential have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. The enthalpy calculations show that these materials undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa for PbS, PbSe, PbTe and PbPo, respectively. Present calculations successfully predicted the location of the band gap at L-point of Brillouin zone as well as the value of the band gap in every case at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalized under high pressures. For this purpose, the electronic structure of these materials has also been computed in parent as well as in high pressure phase.

  6. Amide N-oxides: an ab initio molecular orbital study

    NASA Astrophysics Data System (ADS)

    Greenberg, Arthur; DuBois, Thomas D.

    2001-06-01

    There are no known examples of amide N-oxides. The present study employs ab initio molecular orbital calculations at the 6-3G ∗ level to explore potential target molecules in this class. Bridgehead bicyclic lactams appear to be attractive targets for oxidation to form the corresponding N-oxides because they have reduced (or zero) amide resonance energy. The amide N-oxide linkage is predicted to have a ca. 9-10 kcal/mol rotational barrier due to eclipsing of nonbonded oxygen atoms in the transition state. The linkage has a nearly flat conformational ( ΦON-CO) profile in the range 120-240° and this suggests that a very sterically hindered acyclic amide N-oxide may be a practical synthetic target. The oxidation of strained amides is calculated to be highly exothermic if dimethyldioxirane is employed. This reagent is predicted to react appreciably exothermically with normal, stable amides such as N, N-dimethylacetamide, thus offering the potential for generating and studying such relatively unstable amide N-oxides at low temperatures.

  7. FTIR, Raman spectra and ab initio calculations of 2-mercaptobenzothiazole.

    PubMed

    Rai, Amareshwar K; Singh, Rachana; Singh, K N; Singh, V B

    2006-02-01

    FTIR and Raman spectra of a rubber vulcanization accelerator, 2-mercaptobenzothiazole (MBT), were recorded in the solid phase. The harmonic vibrational wavenumbers, for both the toutomeric forms of MBT, as well as for its dimeric complex, have been calculated, using ab initio RHF and density functional B3LYP methods invoking different basis sets upto RHF/6-31G** and B3LYP/6-31G** and the results were compared with the experimental values. Conformational studies have been also carried out regarding its toutomeric monomer forms and its dimer form. With all the basis sets the thione form of MBT (II) is predicted to be more stable than thiol form (I) and dimeric conformation (III) is predicted to be more stable with monomeric conformations (I) and (II). Vibrational assignments have been made, and it has been found that the calculated normal mode frequencies of dimeric conformation (III) are required for the analysis of IR and Raman bands of the MBT. The predicted shift in NH- stretching vibration towards the lower wave number side with the B3LYP/6-31G** calculations for the most stable dimer form (III), is in better agreement with experimental results. The intermolecular sulfur-nitrogen distance in N-H...S hydrogen bond was found to be 3.35 angstroms from these calculations, is also in agreement to the experimental value. PMID:16098806

  8. Ab initio simulations on rutile-based titania nanowires

    NASA Astrophysics Data System (ADS)

    Zhukovskii, Yu F.; Evarestov, R. A.

    2012-08-01

    The rod symmetry groups for monoperiodic (1D) nanostructures have been applied for construction of models for bulk-like TiO2 nanowires (NWs) cut from a rutile-based 3D crystal along the chosen [001] and [110] directions of crystallographic axes. In this study, we have considered nanowires described by both the Ti-atom centered rotation axes as well as the hollow site centered axes passing through the interstitial positions between the Ti and O atoms closest to the axes. The most stable [001]-oriented TiO2 NWs with rhombic cross sections are found to display the energetically preferable {110} facets only while the nanowires with quasi-square sections across the [110] axis are formed by the alternating { 1bar 10 } and {001} facets. For simulations on rutile-based nanowires possessing different diameters for each NW type, we have performed large-scale ab initio Density Functional Theory (DFT) and hybrid DFT-Hartree Fock (DFT-HF) calculations with total geometry optimization within the Generalized Gradient Approximation (GGA) in the form of the Perdew-Becke-Ernzenhof (PBE) exchange-correlation functionals (PBE and PBE0, respectively), using the formalism of linear combination of localized atomic functions (LCAO). We have simulated both structural and electronic properties of TiO2 NWs depending both on orientation and position of symmetry axes as well as on diameter and morphology of nanowires.

  9. Ab initio molecular dynamics calculations of ion hydration free energies

    SciTech Connect

    Leung, Kevin; Rempe, Susan B.; Lilienfeld, O. Anatole von

    2009-05-28

    We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or '{lambda}-path' technique to compute the intrinsic hydration free energies of Li{sup +}, Cl{sup -}, and Ag{sup +} ions. Using the Perdew-Burke-Ernzerhof functional, adapting methods developed for classical force field applications, and with consistent assumptions about surface potential ({phi}) contributions, we obtain absolute AIMD hydration free energies ({Delta}G{sub hyd}) within a few kcal/mol, or better than 4%, of Tissandier et al.'s [J. Phys. Chem. A 102, 7787 (1998)] experimental values augmented with the SPC/E water model {phi} predictions. The sums of Li{sup +}/Cl{sup -} and Ag{sup +}/Cl{sup -} AIMD {Delta}G{sub hyd}, which are not affected by surface potentials, are within 2.6% and 1.2 % of experimental values, respectively. We also report the free energy changes associated with the transition metal ion redox reaction Ag{sup +}+Ni{sup +}{yields}Ag+Ni{sup 2+} in water. The predictions for this reaction suggest that existing estimates of {Delta}G{sub hyd} for unstable radiolysis intermediates such as Ni{sup +} may need to be extensively revised.

  10. Ab initio study of ice catalyzation of HOCl + HCl reaction

    SciTech Connect

    Zhou, Y.F.; Liu, C.B.

    2000-06-15

    The observations by Farman et al. revealed remarkable depletions in the total atmospheric ozone content in Antarctica. The observed total ozone decreased smoothing during the spring season from about 1975. Satellite observations have proved Antarctic ozone depletions over a very extended region, in general agreement with the local ground-based data of Farman et al. It was suggested that heterogeneous reactions occurring on particles in polar stratospheric clouds (PSCs) play a central role in the depletion of stratospheric ozone. Experiments proved that the reaction of HOCl + HCl was very slow in the gas phase, but on ice surface it was rapid. In this work the ice catalysis of HOCl + HCl reaction was investigated by using ab initio molecular orbital theory. The authors applied the Hartree-Fock self-consistent field and the second-order Moeller-Plesset perturbation theory with the basis sets of 6-31G* to the model system. The complexes and transition state were obtained along the reaction with and without the presence of ice surface. By comparing the results, a possible catalyzation mechanism of ice on the reaction is proposed.

  11. Ab initio Raman spectroscopy of water under extreme conditions

    NASA Astrophysics Data System (ADS)

    Rozsa, Viktor; Pan, Ding; Wan, Quan; Galli, Giulia

    Water exhibits one of the most complex phase diagrams of any binary compound. Despite extensive studies, the melting lines of high-pressure ice phases remain very controversial, with reports differing by hundreds of Kelvin. The boundary between ice VII and liquid phase is particularly disputed, with recent work exploring plasticity and amorphization mediating the transition. Raman measurements are often used to fingerprint melting, yet their interpretation is difficult without atomistic modeling. Here, we report a study of high P/T water where we computed Raman spectra using a method combining ab initio molecular dynamics and density functional perturbation theory, as implemented in the Qbox code. Spectra were computed for the liquid at 10 and 20 GPa, both at 1000 K, and for solid ice VII (20 GPa, 500 K). Decomposing the spectra into inter and intra molecular contributions provided insight into the dynamics of the hydrogen-bonded network at extreme conditions. The relevance of our simulation results for models of water in Earth, Uranus, and Neptune will be discussed, and an interpretation of existing experiments at high pressure will be presented.

  12. Ab initio modeling of the motional Stark effect on MAST

    SciTech Connect

    De Bock, M. F. M.; Conway, N. J.; Walsh, M. J.; Carolan, P. G.; Hawkes, N. C.

    2008-10-15

    A multichord motional Stark effect (MSE) system has recently been built on the MAST tokamak. In MAST the {pi} and {sigma} lines of the MSE spectrum overlap due to the low magnetic field typical for present day spherical tokamaks. Also, the field curvature results in a large change in the pitch angle over the observation volume. The measured polarization angle does not relate to one local pitch angle but to an integration over all pitch angles in the observation volume. The velocity distribution of the neutral beam further complicates the measurement. To take into account volume effects and velocity distribution, an ab initio code was written that simulates the MSE spectrum on MAST. The code is modular and can easily be adjusted for other tokamaks. The code returns the intensity, polarized fraction, and polarization angle as a function of wavelength. Results of the code are presented, showing the effect on depolarization and wavelength dependence of the polarization angle. The code is used to optimize the design and calibration of the MSE diagnostic.

  13. IL-12 enhances the natural killer cell cytokine response to Ab-coated tumor cells.

    PubMed

    Parihar, Robin; Dierksheide, Julie; Hu, Yan; Carson, William E

    2002-10-01

    The anti-tumor activity of recombinant mAb's directed against tumor cell growth receptors has generally been considered to result from direct antiproliferative effects, the induction of apoptosis, or possibly Ab-dependent cellular cytotoxicity mediated against tumor targets. However, it remains unclear to what degree these mechanisms actually aid in the clearance of Ab-coated tumor cells in vivo. We show here that NK cells secrete a distinct profile of potent immunostimulatory cytokines in response to dual stimulation with Ab-coated tumor cells and IL-12. This response could not be duplicated by costimulation with other ILs and was significantly enhanced in the presence of monocytes. Cytokine production was dependent upon synergistic signals mediated by the activating receptor for the Fc portion of IgG (FcgammaRIII) and the IL-12 receptor expressed on NK cells. Coadministration of Ab-coated tumor cells and IL-12 to BALB/c mice resulted in enhanced circulating levels of NK cell-derived cytokines with the capacity to augment anti-tumor immunity. These findings suggest that, in addition to mediating cellular cytotoxicity and apoptosis, the anti-tumor activity of mAb's might also result from activation of a potent cytokine secretion program within immune effectors capable of recognizing mAb-coated targets. PMID:12370276

  14. Chromatographic purification of equine immunoglobulin G F(ab)2 from plasma.

    PubMed

    Fernandes, Aldon; Kaundinya, John Oswald; Daftary, Gautam; Saxena, Lalit; Banerjee, Subhasis; Pattnaik, Priyabrata

    2008-12-01

    The antibody fragments generated from hyperimmune equine IgG is widely used as anti-snake venom, anti-scorpion venom, anti-diphtheria, anti-tetanus, anti-gangrene and anti-rabies agents. Antibody fragments, F(ab)(2), because of their specificity and absence of undesired reactivity are preferred over complete IgG. This paper discusses a novel purification technique for chromatographic purification of anti-rabies immunoglobulin G (IgG) fragment F(ab)(2) from horse serum. F(ab)(2) was purified by two successive chromatography steps using Cellufine A-200 and ProSep-vA Ultra media. The purified F(ab)(2) was characterized using biochemical and biophysical methods and shown to be pure and homogeneous. The purified F(ab)(2) was reactive to rabies antigen in immuno-electrophoresis and diffusion tests. The purified F(ab)(2) was biologically functional and was found to show a potency of 1500 IU ml(-1). Comparative analysis of the purity with commercially available F(ab)(2) by HPLC analysis and SDS-PAGE indicated that the present product is better in purity. To our knowledge, this is the first report providing evidence on purification of equine antibody fragment using controlled pore glass based protein A chromatography media. PMID:19008160

  15. High Yield Chemical Vapor Deposition Growth of High Quality Large-Area AB Stacked Bilayer Graphene

    PubMed Central

    Liu, Lixin; Zhou, Hailong; Cheng, Rui; Yu, Woo Jong; Liu, Yuan; Chen, Yu; Shaw, Jonathan; Zhong, Xing; Huang, Yu; Duan, Xiangfeng

    2012-01-01

    Bernal stacked (AB stacked) bilayer graphene is of significant interest for functional electronic and photonic devices due to the feasibility to continuously tune its band gap with a vertical electrical field. Mechanical exfoliation can be used to produce AB stacked bilayer graphene flakes but typically with the sizes limited to a few micrometers. Chemical vapor deposition (CVD) has been recently explored for the synthesis of bilayer graphene but usually with limited coverage and a mixture of AB and randomly stacked structures. Herein we report a rational approach to produce large-area high quality AB stacked bilayer graphene. We show that the self-limiting effect of graphene growth on Cu foil can be broken by using a high H2/CH4 ratio in a low pressure CVD process to enable the continued growth of bilayer graphene. A high temperature and low pressure nucleation step is found to be critical for the formation of bilayer graphene nuclei with high AB stacking ratio. A rational design of a two-step CVD process is developed for the growth of bilayer graphene with high AB stacking ratio (up to 90 %) and high coverage (up to 99 %). The electrical transport studies demonstrated that devices made of the as-grown bilayer graphene exhibit typical characteristics of AB stacked bilayer graphene with the highest carrier mobility exceeding 4,000 cm2/V·s at room temperature, comparable to that of the exfoliated bilayer graphene. PMID:22906199

  16. A test of Automatic Blowing snow Station (ABS) in the French Alps

    NASA Astrophysics Data System (ADS)

    Ito, Yoichi; Naaim-Bouvet, Florence; Nishimura, Kouichi; Bellot, Hervé; Fontaine, Firmin

    2015-04-01

    Blowing snow is a significant factor to estimate snow distribution in alpine, Arctic and Antarctic regions. The Snow Particle Counter (SPC) is well used for mass flux measurement of the blowing snow, however, the SPC deployment is not always possible for automatic observation under harsh conditions. Recently Automatic Blowing snow Station (ABS), which is a simpler device than the SPC, have been developed in Japan. We installed the ABS system with the SPCs at the Lac Blanc Pass in the French Alps (2700 m a.s.l.) to examine the relationship between the ABS output and snow particle mass flux. The ABS worked well, without problems, for the entire 4-month period in the winter 2014. The ABS output was converted to mass flux using wind-dependent power function which obtained from calibration procedure in a cold wind-tunnel. The mass flux obtained from the ABS showed a good agreement with the SPC, particularly around the peak of blowing snow event. Based on tests under controlled (cold wind-tunnel) and field conditions, we conclude that the ABS is suitable for practical use.

  17. Stacking stability of MoS2 bilayer: An ab initio study

    NASA Astrophysics Data System (ADS)

    Tao, Peng; Guo, Huai-Hong; Yang, Teng; Zhang, Zhi-Dong

    2014-10-01

    The study of the stacking stability of bilayer MoS2 is essential since a bilayer has exhibited advantages over single layer MoS2 in many aspects for nanoelectronic applications. We explored the relative stability, optimal sliding path between different stacking orders of bilayer MoS2, and (especially) the effect of inter-layer stress, by combining first-principles density functional total energy calculations and the climbing-image nudge-elastic-band (CI-NEB) method. Among five typical stacking orders, which can be categorized into two kinds (I: AA, AB and II: AA', AB', A'B), we found that stacking orders with Mo and S superposing from both layers, such as AA' and AB, is more stable than the others. With smaller computational efforts than potential energy profile searching, we can study the effect of inter-layer stress on the stacking stability. Under isobaric condition, the sliding barrier increases by a few eV/(ucGPa) from AA' to AB', compared to 0.1 eV/(ucGPa) from AB to [AB]. Moreover, we found that interlayer compressive stress can help enhance the transport properties of AA'. This study can help understand why inter-layer stress by dielectric gating materials can be an effective means to improving MoS2 on nanoelectronic applications.

  18. Heat shock protein 90AB1 and hyperthermia rescue infectivity of HIV with defective cores.

    PubMed

    Joshi, Pheroze; Sloan, Barbara; Torbett, Bruce E; Stoddart, Cheryl A

    2013-02-01

    We previously showed that reduced infectivity of HIV with incompletely processed capsid-spacer protein 1 (CA-SP1) is rescued by cellular activation or increased expression of HSP90AB1, a member of the cytosolic heat shock protein 90 family. Here we show that HSP90AB1 is present in HIV virions and that HSP90AB1, but not nonfunctional mutated HSP90AB1(E42A+D88A), restores infectivity to HIV with mutations in CA that alter core stability. Further, the CA mutants were hypersensitive to pharmacological inhibition of HSP90AB1. In agreement with Roesch et al. (2012), we found that culturing HIV at 39.5°C enhanced viral infectivity up to 30-fold in human peripheral blood mononuclear cells (p=0.002) and rescued CA-mutant infectivity in nonactivated cells, concurrent with elevated expression of HSP90AB1 during hyperthermia. In sum, the transdominant effect of HSP90AB1 on CA-mutant HIV infectivity suggests a potential role for this class of cellular chaperones in HIV core stability and uncoating. PMID:23200770

  19. 7-(2-Thienyl)-7-Deazaadenosine (AB61), a New Potent Nucleoside Cytostatic with a Complex Mode of Action.

    PubMed

    Perlíková, Pavla; Rylová, Gabriela; Nauš, Petr; Elbert, Tomáš; Tloušťová, Eva; Bourderioux, Aurelie; Slavětínská, Lenka Poštová; Motyka, Kamil; Doležal, Dalibor; Znojek, Pawel; Nová, Alice; Harvanová, Monika; Džubák, Petr; Šiller, Michal; Hlaváč, Jan; Hajdúch, Marián; Hocek, Michal

    2016-05-01

    7-(2-Thienyl)-7-deazaadenosine (AB61) showed nanomolar cytotoxic activities against various cancer cell lines but only mild (micromolar) activities against normal fibroblasts. The selectivity of AB61 was found to be due to inefficient phosphorylation of AB61 in normal fibroblasts. The phosphorylation of AB61 in the leukemic CCRF-CEM cell line proceeds well and it was shown that AB61 is incorporated into both DNA and RNA, preferentially as a ribonucleotide. It was further confirmed that a triphosphate of AB61 is a substrate for both RNA and DNA polymerases in enzymatic assays. Gene expression analysis suggests that AB61 affects DNA damage pathways and protein translation/folding machinery. Indeed, formation of large 53BP1 foci was observed in nuclei of AB61-treated U2OS-GFP-53BP1 cells indicating DNA damage. Random incorporation of AB61 into RNA blocked its translation in an in vitro assay and reduction of reporter protein expression was also observed in mice after 4-hour treatment with AB61. AB61 also significantly reduced tumor volume in mice bearing SK-OV-3, BT-549, and HT-29 xenografts. The results indicate that AB61 is a promising compound with unique mechanism of action and deserves further development as an anticancer agent. Mol Cancer Ther; 15(5); 922-37. ©2016 AACR. PMID:26819331

  20. Colour-Difference Measurement Method for Evaluation of Quality of Electrolessly Deposited Copper on Polymer after Laser-Induced Selective Activation

    PubMed Central

    Gedvilas, Mindaugas; Ratautas, Karolis; Kacar, Elif; Stankevičienė, Ina; Jagminienė, Aldona; Norkus, Eugenijus; Li Pira, Nello; Račiukaitis, Gediminas

    2016-01-01

    In this work a novel colour-difference measurement method for the quality evaluation of copper deposited on a polymer is proposed. Laser-induced selective activation (LISA) was performed onto the surface of the polycarbonate/acrylonitrile butadiene styrene (PC/ABS) polymer by using nanosecond laser irradiation. The laser activated PC/ABS polymer was copper plated by using the electroless copper plating (ECP) procedure. The sheet resistance measured by using a four-point probe technique was found to decrease by the power law with the colour-difference of the sample images after LISA and ECP procedures. The percolation theory of the electrical conductivity of the insulator conductor mixture has been adopted in order to explain the experimental results. The new proposed method was used to determine an optimal set of the laser processing parameters for best plating conditions. PMID:26960432

  1. Colour-Difference Measurement Method for Evaluation of Quality of Electrolessly Deposited Copper on Polymer after Laser-Induced Selective Activation.

    PubMed

    Gedvilas, Mindaugas; Ratautas, Karolis; Kacar, Elif; Stankevičienė, Ina; Jagminienė, Aldona; Norkus, Eugenijus; Li Pira, Nello; Račiukaitis, Gediminas

    2016-01-01

    In this work a novel colour-difference measurement method for the quality evaluation of copper deposited on a polymer is proposed. Laser-induced selective activation (LISA) was performed onto the surface of the polycarbonate/acrylonitrile butadiene styrene (PC/ABS) polymer by using nanosecond laser irradiation. The laser activated PC/ABS polymer was copper plated by using the electroless copper plating (ECP) procedure. The sheet resistance measured by using a four-point probe technique was found to decrease by the power law with the colour-difference of the sample images after LISA and ECP procedures. The percolation theory of the electrical conductivity of the insulator conductor mixture has been adopted in order to explain the experimental results. The new proposed method was used to determine an optimal set of the laser processing parameters for best plating conditions. PMID:26960432

  2. Colour-Difference Measurement Method for Evaluation of Quality of Electrolessly Deposited Copper on Polymer after Laser-Induced Selective Activation

    NASA Astrophysics Data System (ADS)

    Gedvilas, Mindaugas; Ratautas, Karolis; Kacar, Elif; Stankevičienė, Ina; Jagminienė, Aldona; Norkus, Eugenijus; Li Pira, Nello; Račiukaitis, Gediminas

    2016-03-01

    In this work a novel colour-difference measurement method for the quality evaluation of copper deposited on a polymer is proposed. Laser-induced selective activation (LISA) was performed onto the surface of the polycarbonate/acrylonitrile butadiene styrene (PC/ABS) polymer by using nanosecond laser irradiation. The laser activated PC/ABS polymer was copper plated by using the electroless copper plating (ECP) procedure. The sheet resistance measured by using a four-point probe technique was found to decrease by the power law with the colour-difference of the sample images after LISA and ECP procedures. The percolation theory of the electrical conductivity of the insulator conductor mixture has been adopted in order to explain the experimental results. The new proposed method was used to determine an optimal set of the laser processing parameters for best plating conditions.

  3. Investigation of laser injuries

    NASA Astrophysics Data System (ADS)

    Johnson, Thomas E.; Keeler, Natalie; Dennis, Jerome E.; Figueroa, Colin L.; Press, Howard A.; Rockwell, R. James, Jr.; Stuck, Bruce E.; Roach, William P.; Wartick, Ardith L.

    2003-06-01

    Recently a review of multiple laser injury and accident databases was initiated. Last year we reported on preliminary findings in this area. This past year the search for laser injury and accident reports was expanded, and a significant number of additional laser incidents were located. The database from the Food and Drug Administration"s Center for Devices and Radiological Health was supplemented with more up to date information and non-medical laser incidents were added. Rockwell Laser Industries database was verified to not contain duplicates from the new information, as was the Army"s Laser Accidents and Incidents Registry. Information from the Federal Aviation Administration regarding laser accidents and incidents were also included. Incidents not resulting in laser specific injuries has been tracked. This information was not included in our previous report. In this study, case reports are used to show gross trends in laser injury, accident and incident reporting. This study is still in progress, and evaluation is incomplete.

  4. Infrared laser system

    DOEpatents

    Cantrell, Cyrus D.; Carbone, Robert J.; Cooper, Ralph

    1982-01-01

    An infrared laser system and method for isotope separation may comprise a molecular gas laser oscillator to produce a laser beam at a first wavelength, Raman spin flip means for shifting the laser to a second wavelength, a molecular gas laser amplifier to amplify said second wavelength laser beam to high power, and optical means for directing the second wavelength, high power laser beam against a desired isotope for selective excitation thereof in a mixture with other isotopes. The optical means may include a medium which shifts the second wavelength high power laser beam to a third wavelength, high power laser beam at a wavelength coincidental with a corresponding vibrational state of said isotope and which is different from vibrational states of other isotopes in the gas mixture.

  5. Infrared laser system

    DOEpatents

    Cantrell, Cyrus D.; Carbone, Robert J.; Cooper, Ralph S.

    1977-01-01

    An infrared laser system and method for isotope separation may comprise a molecular gas laser oscillator to produce a laser beam at a first wavelength, Raman spin flip means for shifting the laser to a second wavelength, a molecular gas laser amplifier to amplify said second wavelength laser beam to high power, and optical means for directing the second wavelength, high power laser beam against a desired isotope for selective excitation thereof in a mixture with other isotopes. The optical means may include a medium which shifts the second wavelength high power laser beam to a third wavelength, high power laser beam at a wavelength coincidental with a corresponding vibrational state of said isotope and which is different from vibrational states of other isotopes in the gas mixture.

  6. Nanocrystal waveguide (NOW) laser

    DOEpatents

    Simpson, John T.; Simpson, Marcus L.; Withrow, Stephen P.; White, Clark W.; Jaiswal, Supriya L.

    2005-02-08

    A solid state laser includes an optical waveguide and a laser cavity including at least one subwavelength mirror disposed in or on the optical waveguide. A plurality of photoluminescent nanocrystals are disposed in the laser cavity. The reflective subwavelength mirror can be a pair of subwavelength resonant gratings (SWG), a pair of photonic crystal structures (PC), or a distributed feedback structure. In the case of a pair of mirrors, a PC which is substantially transmissive at an operating wavelength of the laser can be disposed in the laser cavity between the subwavelength mirrors to improve the mode structure, coherence and overall efficiency of the laser. A method for forming a solid state laser includes the steps of providing an optical waveguide, creating a laser cavity in the optical waveguide by disposing at least one subwavelength mirror on or in the waveguide, and positioning a plurality of photoluminescent nanocrystals in the laser cavity.

  7. Laser in dermatology.

    PubMed

    Boord, Mona

    2006-08-01

    The laser is a tool that will augment the surgical techniques available to the veterinarian. When using the laser compared with traditional surgery there are multiple procedures that can be performed with much greater ease, and some procedures that previously could not be performed. Specialty and academic practices have used lasers for photodynamic therapy, lithotripsy of urinary calculi, and percutaneous disk ablation. This article will focus on the lasers use in dermatology. It is essential that the surgeon learn the basics of laser physics, how the laser interacts with tissue and the safety issues one needs to consider during its use. On deciding to use the laser the surgical techniques chosen should always be based on considering the advantages and disadvantages the laser has to offer. The use of biomedical lasers is a "cutting edge" technique now available to our veterinary field. PMID:16933481

  8. Developments in laser trabeculoplasty.

    PubMed

    Tsang, Susanna; Cheng, Jason; Lee, Jacky W Y

    2016-01-01

    Laser trabeculoplasty has an increasing important role in the management of glaucoma as more emphasis is placed on minimally invasive therapies. In recent years, the following laser trabeculoplasty technologies have been introduced: micropulse laser trabeculoplasty, titanium-sapphire laser trabeculoplasty and pattern scanning trabeculoplasty. These lasers help to reduce the intraocular pressure (IOP) and the burden of glaucoma medical therapy. Literature findings regarding the safety and efficacy of these newer forms of laser trabeculoplasty in the treatment of open-angle glaucoma is summarised. These relatively newer procedures appear to have similar efficacy when compared with the former selective laser trabeculoplasty or argon laser trabeculoplasty. In addition, they potentially offer a more favourable safety profile with fewer complications, including postlaser inflammation and IOP spikes. Further large-scale studies are necessary to evaluate the long-term benefits of these newer forms of laser trabeculoplasty. Their initial promising results offer patients with glaucoma additional treatment alternatives. PMID:26377417

  9. Quantum well lasers

    SciTech Connect

    Zory, P.S. Jr.

    1993-01-01

    The semiconductor quantum well (QW) laser structure is rapidly becoming the preferred design in many applications because of its low threshold, design flexibility, and high reliability. The book begins with a brief, interesting foreword by C.H. Henry on the history of the QW laser concept and its early development. Following this introduction is a 79-page chapter by S.W. Corzine et al. on optical gain in III-V bulk and QW lasers. The next chapter on intraband relaxation and line broadening effects by M. Asada is an excellent expanded review of a topic introduced by Corzine. The remaining chapters describe multiple QW lasers, low-threshold QW laser, special aspects of AlGaAs and (short-wavelength) InGaAsP lasers, valence-band engineering, strained-layer QW lasers, AlGaInP QW lasers, and quantum wire lasers. These chapters are well written by recognized experts in the field.

  10. An operational multispectral scanner for bathymetric surveys - The ABS NORDA scanner

    NASA Technical Reports Server (NTRS)

    Haimbach, Stephen P.; Joy, Richard T.; Hickman, G. Daniel

    1987-01-01

    The Naval Ocean Research and Development Activity (NORDA) is developing the Airborne Bathymetric Survey (ABS) system, which will take shallow water depth soundings from a Navy P-3 aircraft. The system combines active and passive sensors to obtain optical measurements of water depth. The ABS NORDA Scanner is the systems passive multispectral scanner whose design goal is to provide 100 percent coverage of the seafloor, to depths of 20 m in average coastal waters. The ABS NORDA Scanner hardware and operational environment is discussed in detail. The optical model providing the basis for depth extraction is reviewed and the proposed data processing routine discussed.

  11. Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2004-01-01

    We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

  12. Ab initio calculation and anharmonic force field of hypochlorous acid, HOCl

    NASA Astrophysics Data System (ADS)

    Halonen, L.; Ha, T.-K.

    1988-03-01

    Ab initio calculations on HOCl have been performed at the third-order Møller-Plesset perturbation theory level to determine the equilibrium structure and the anharmonic force field. An empirical anharmonic force field based on the ab initio results is obtained using available experimental vibration-rotation data. Four of the six harmonic and six of the ten cubic force constants have been determined experimentally, the remaining values being fixed at the ab initio values. A good fit to the experimental vibration-rotation data of four isotopic species is obtained.

  13. Direct Measurement of Ab in Z0 Decays Using Charged Kaon Tagging

    NASA Astrophysics Data System (ADS)

    Abe, Kenji; Abe, Koya; Abe, T.; Adam, I.; Akagi, T.; Allen, N. J.; Arodzero, A.; Ash, W. W.; Aston, D.; Baird, K. G.; Baltay, C.; Band, H. R.; Barakat, M. B.; Bardon, O.; Barklow, T. L.; Bashindzhagyan, G. L.; Bauer, J. M.; Bellodi, G.; Ben-David, R.; Benvenuti, A. C.; Bilei, G. M.; Bisello, D.; Blaylock, G.; Bogart, J. R.; Bolen, B.; Bower, G. R.; Brau, J. E.; Breidenbach, M.; Bugg, W. M.; Burke, D.; Burnett, T. H.; Burrows, P. N.; Byrne, R. M.; Calcaterra, A.; Calloway, D.; Camanzi, B.; Carpinelli, M.; Cassell, R.; Castaldi, R.; Castro, A.; Cavalli-Sforza, M.; Chou, A.; Church, E.; Cohn, H. O.; Coller, J. A.; Convery, M. R.; Cook, V.; Cotton, R.; Cowan, R. F.; Coyne, D. G.; Crawford, G.; Damerell, C. J.; Danielson, M. N.; Daoudi, M.; de Groot, N.; dell'Orso, R.; Dervan, P. J.; de Sangro, R.; Dima, M.; D'Oliveira, A.; Dong, D. N.; Doser, M.; Dubois, R.; Eisenstein, B. I.; Eschenburg, V.; Etzion, E.; Fahey, S.; Falciai, D.; Fan, C.; Fernandez, J. P.; Fero, M. J.; Flood, K.; Frey, R.; Gillman, T.; Gladding, G.; Gonzalez, S.; Goodman, E. R.; Hart, E. L.; Harton, J. L.; Hasan, A.; Hasuko, K.; Hedges, S. J.; Hertzbach, S. S.; Hildreth, M. D.; Huber, J.; Huffer, M. E.; Hughes, E. W.; Huynh, X.; Hwang, H.; Iwasaki, M.; Jackson, D. J.; Jacques, P.; Jaros, J. A.; Jiang, Z. Y.; Johnson, A. S.; Johnson, J. R.; Johnson, R. A.; Junk, T.; Kajikawa, R.; Kalelkar, M.; Kamyshkov, Y.; Kang, H. J.; Karliner, I.; Kawahara, H.; Kim, Y. D.; King, R.; King, M. E.; Kofler, R. R.; Krishna, N. M.; Kroeger, R. S.; Langston, M.; Lath, A.; Leith, D. W.; Lia, V.; Lin, C.-J. S.; Liu, X.; Liu, M. X.; Loreti, M.; Lu, A.; Lynch, H. L.; Ma, J.; Mahjouri, M.; Mancinelli, G.; Manley, S.; Mantovani, G.; Markiewicz, T. W.; Maruyama, T.; Masuda, H.; Mazzucato, E.; McKemey, A. K.; Meadows, B. T.; Menegatti, G.; Messner, R.; Mockett, P. M.; Moffeit, K. C.; Moore, T. B.; Morii, M.; Muller, D.; Murzin, V.; Nagamine, T.; Narita, S.; Nauenberg, U.; Neal, H.; Nussbaum, M.; Oishi, N.; Onoprienko, D.; Osborne, L. S.; Panvini, R. S.; Park, H.; Park, C. H.; Pavel, T. J.; Peruzzi, I.; Piccolo, M.; Piemontese, L.; Pieroni, E.; Pitts, K. T.; Plano, R. J.; Prepost, R.; Prescott, C. Y.; Punkar, G. D.; Quigley, J.; Ratcliff, B. N.; Reeves, T. W.; Reidy, J.; Reinertsen, P. L.; Rensing, P. E.; Rochester, L. S.; Rowson, P. C.; Russell, J. J.; Saxton, O. H.; Schalk, T.; Schindler, R. H.; Schumm, B. A.; Schwiening, J.; Sen, S.; Serbo, V. V.; Shaevitz, M. H.; Shank, J. T.; Shapiro, G.; Sherden, D. J.; Shmakov, K. D.; Simopoulos, C.; Sinev, N. B.; Smith, S. R.; Smy, M. B.; Snyder, J. A.; Staengle, H.; Stahl, A.; Stamer, P.; Steiner, R.; Steiner, H.; Strauss, M. G.; Su, D.; Suekane, F.; Sugiyama, A.; Suzuki, S.; Swartz, M.; Szumilo, A.; Takahashi, T.; Taylor, F. E.; Thom, J.; Torrence, E.; Toumbas, N. K.; Usher, T.; Vannini, C.; Va'Vra, J.; Vella, E.; Venuti, J. P.; Verdier, R.; Verdini, P. G.; Wagner, S. R.; Wagner, D. L.; Waite, A. P.; Walston, S.; Wang, J.; Ward, C.; Watts, S. J.; Weidemann, A. W.; Weiss, E. R.; Whitaker, J. S.; White, S. L.; Wickens, F. J.; Williams, B.; Williams, D. C.; Williams, S. H.; Willocq, S.; Wilson, R. J.; Wisniewski, W. J.; Wittlin, J. L.; Woods, M.; Word, G. B.; Wright, T. R.; Wyss, J.; Yamamoto, R. K.; Yamartino, J. M.; Yang, X.; Yashima, J.; Yellin, S. J.; Young, C. C.; Yuta, H.; Zapalac, G.; Zdarko, R. W.; Zhou, J.

    1999-09-01

    We present a direct measurement of the parity-violating asymmetry Ab in the Z0 to bb¯ coupling using a new technique to distinguish the b and b¯ quarks using charged kaons from B decays. The Z0 bosons are produced in e+e- collisions at the SLC with longitudinally polarized electrons. bb¯ events are selected using a secondary vertex mass tag and Ab is determined from the left-right forward-backward asymmetry. From the 1994-1995 data sample, selected from 100 000 hadronic Z0 decays, we obtain Ab = 0.855+/-0.088stat+/-0.102syst.

  14. Laser Surveying

    NASA Technical Reports Server (NTRS)

    1978-01-01

    NASA technology has produced a laser-aided system for surveying land boundaries in difficult terrain. It does the job more accurately than conventional methods, takes only one-third the time normally required, and is considerably less expensive. In surveying to mark property boundaries, the objective is to establish an accurate heading between two "corner" points. This is conventionally accomplished by erecting a "range pole" at one point and sighting it from the other point through an instrument called a theodolite. But how do you take a heading between two points which are not visible to each other, for instance, when tall trees, hills or other obstacles obstruct the line of sight? That was the problem confronting the U.S. Department of Agriculture's Forest Service. The Forest Service manages 187 million acres of land in 44 states and Puerto Rico. Unfortunately, National Forest System lands are not contiguous but intermingled in complex patterns with privately-owned land. In recent years much of the private land has been undergoing development for purposes ranging from timber harvesting to vacation resorts. There is a need for precise boundary definition so that both private owners and the Forest Service can manage their properties with confidence that they are not trespassing on the other's land.

  15. Reliability evaluation of alumina-blasted/acid-etched versus laser-sintered dental implants.

    PubMed

    Almeida, Erika O; Júnior, Amilcar C Freitas; Bonfante, Estevam A; Silva, Nelson R F A; Coelho, Paulo G

    2013-05-01

    Step-stress accelerated life testing (SSALT) and fractographic analysis were performed to evaluate the reliability and failure modes of dental implant fabricated by machining (surface treated with alumina blasting/acid etching) or laser sintering for anterior single-unit replacements. Forty-two dental implants (3.75 × 10 mm) were divided in two groups (n=21 each): laser sintered (LS) and alumina blasting/acid etching (AB/AE). The abutments were screwed to the implants and standardized maxillary central incisor metallic crowns were cemented and subjected to SSALT in water. Use-level probability Weibull curves and reliability for a mission of 50,000 cycles at 200 N were calculated. Polarized light and scanning electron microscopes were used for failure analyses. The Beta (β) value derived from use-level probability Weibull calculation of 1.48 for group AB/AE indicated that damage accumulation likely was an accelerating factor, whereas the β of 0.78 for group LS indicated that load alone likely dictated the failure mechanism for this group, and that fatigue damage did not appear to accumulate. The reliability was not significantly different (p>0.9) between AB/AE (61 %) and LS (62 %). Fracture of the abutment and fixation screw was the chief failure mode. No implant fractures were observed. No differences in reliability and fracture mode were observed between LS and AB/AE implants used for anterior single-unit crowns. PMID:22843309

  16. Alexandrite laser pumped by semiconductor lasers

    SciTech Connect

    Scheps, R.; Gately, B.M.; Myers, J.F. ); Krasinski, J.S. ); Heller, D.F. )

    1990-06-04

    We report the first operation of a direct diode-pumped tunable chromium-doped solid-state laser. A small alexandrite (Cr:BeAl{sub 2}O{sub 4}) crystal was longitudinally pumped by two visible laser diodes. The threshold pump power was 12 mW using the {ital R}{sub 1} line at 680.4 nm for the pump transition, and the slope efficiency was 25%. The measured laser output bandwidth was 2.1 nm.

  17. Performance of the Molecular Alere i Influenza A&B Test Compared to That of the Xpert Flu A/B Assay

    PubMed Central

    Flores-Cortez, Estefany J.

    2014-01-01

    Data on the performance of rapid molecular point-of-care use platforms for diagnosis of influenza are lacking. We validated nasopharyngeal (NP) flocked specimens in universal transport medium (UTM) and evaluated the clinical sensitivity and specificity of the Alere i influenza A&B test compared to those of the Xpert flu A/B assay. The Alere i influenza A&B test had an overall sensitivity and specificity of 93.8% and 62.5% for influenza A, respectively, and of 91.8% and 53.6% for influenza B, respectively. The poor specificity was due to influenza virus samples determined positive for both type A and B. PMID:25502527

  18. Performance of the molecular Alere I influenza A&B test compared to that of the xpert flu A/B assay.

    PubMed

    Chapin, Kimberle C; Flores-Cortez, Estefany J

    2015-02-01

    Data on the performance of rapid molecular point-of-care use platforms for diagnosis of influenza are lacking. We validated nasopharyngeal (NP) flocked specimens in universal transport medium (UTM) and evaluated the clinical sensitivity and specificity of the Alere i influenza A&B test compared to those of the Xpert flu A/B assay. The Alere i influenza A&B test had an overall sensitivity and specificity of 93.8% and 62.5% for influenza A, respectively, and of 91.8% and 53.6% for influenza B, respectively. The poor specificity was due to influenza virus samples determined positive for both type A and B. PMID:25502527

  19. Laser Safety Device

    NASA Technical Reports Server (NTRS)

    1992-01-01

    A major focus of work done at Air Products and Chemicals' Laser Application Laboratory is on use of ultraviolet radiation using high energy excimer lasers. Because light within the wavelength of excimer lasers is invisible, it can cause serious damage to eyes and tissue. To contain the laser beam, Air Products Incorporated a Jet Propulsion Laboratory invention described in a technical support package into its beam stops. The technology interrupts the laser pathway and allows workers to remain in the target area without shutting off the laser.

  20. Laser ablation of blepharopigmentation

    SciTech Connect

    Tanenbaum, M.; Karas, S.; McCord, C.D. Jr. )

    1988-01-01

    This article discusses laser ablation of blepharopigmentation in four stages: first, experimentally, where pigment vaporization is readily achieved with the argon blue-green laser; second, in the rabbit animal model, where eyelid blepharopigmentation markings are ablated with the laser; third, in human subjects, where the argon blue-green laser is effective in the ablation of implanted eyelid pigment; and fourth, in a case report, where, in a patient with improper pigment placement in the eyelid, the laser is used to safely and effectively ablate the undesired pigment markings. This article describes in detail the new technique of laser ablation of blepharopigmentation. Potential complications associated with the technique are discussed.