Impact of natural organic matter (NOM) on freshwater amphipods

Natural organic matter (NOM) isolated from the eutrophic Sanctuary Pond (Point Pelee National Park, Canada) has an adverse impact on amphipod species (Gammarus tigrinus and Chaetogammarus ischnus from Lake Müggelsee, Germany, and Eulimnogammarus cyaneus, from Lake Baikal, Russia). Increases in amphipod mortality, changes in peroxidase activity and increases of heat shock protein (hsp70) expression were observed upon exposure to NOM. The highest resistance to the adverse impact of NOM was observed with the endemic Baikalian amphipod E. cyaneus. However, the mechanisms behind this finding remains obscure. If differences in the sensitivity of the hsp70 antibody may be excluded, different modes of action may be postulated: because the adverse impact of NOM may be caused by reactive oxygen species (ROS) and the NOM itself, the observed differences may be due to the action of ROS alone (with E. cyaneus) and a combination of both adverse modes of action (European species).     

DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules

The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss-Jacobi and Gauss-Laguerre quadrature for all 3 internal coordinates and thus yields a fully point-wise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for a number of possible coordinate orderings. The rotational, expectation value and transition dipole programs exploit the savings offered by performing integrals on a DVR grid. The new version has been rewritten in FORTRAN 90 to exploit the dynamic array allocations and the algorithm for dipole and spectra calculations have been substantially improved. New modules allow the z-axis to be embedded perpendicular to the plane of the molecule and for the calculation of expectation values.

Program summary

Title of the program: DVR3D suiteCatalogue number: ADTIProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTIProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandProgramming language: Fortran 90No. of lines in distributed program, including test data, etc.: 61 574No. of bytes in distributed program, including test data, etc.: 972 404Distribution format: tar.gz

New version summary

Title of program: DVR3DRJZCatalogue number: ADTBProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTBProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandReference in CPC to previous version: 86 (1995) 175Catalogue identifier of previous version: ADAKAuthors of previous version: J. Tennyson, J.R. Henderson and N.G. FultonDoes the new version supersede the original program?: DVR3DRJZ supersedes DVR3DRJComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS, IBM p690 Regatta running AIXProgramming language used in the new version: Fortran 90Memory required to execute: case dependentNo. of lines in distributed program, including test data, etc.: 4203No. of bytes in distributed program, including test data, etc.: 30 087Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PDVR3D has been developed [1], contact the first author for detailsAdditional keywords: perpendicular embeddingDistribution format: gzNature of physical problem: DVR3DRJZ calculates the bound vibrational or Coriolis decoupled rotational-vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates [2]Method of solution: All coordinates are treated in a discrete variable representation (DVR). The angular coordinate uses a DVR based on (associated) Legendre polynomials and the radial coordinates utilise a DVR based on either Morse oscillator-like or spherical oscillator functions. Intermediate diagonalisation and truncation is performed on the hierarchical expression of the Hamiltonian operator to yield the final secular problem. DVR3DRJ provides the vibrational wavefunctions necessary for ROTLEV3, ROLEV3B or ROTLEV3Z to calculate rotationally excited states, DIPOLE3 to calculate rotational-vibrational transition strengths and XPECT3 to compute expectation valuesRestrictions on the complexity of the problem: (1) The size of the final Hamiltonian matrix that can practically be diagonalised. (2) The order of integration in the radial coordinates that can be dealt with within the machine exponent range. Some adjustment in the code may be necessary when large order Gauss-Laguerre quadrature is usedTypical running time: Case dependent but usually dominated by the final (3D) matrix diagonalisation. The test runs take minutes on a fast PCUnusual features of the program: A user supplied subroutine containing the potential energy as an analytic function is a program requirementReferences:

[1]

H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.

[2]

J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.

New version summary

Title of program: ROTLEV3Catalogue number: ADTCProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTCProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandReference in CPC to previous version: 86 (1995) 175Catalogue identifier of previous version: ADALAuthors of previous version: J. Tennyson, J.R. Henderson and N.G. FultonDoes the new version supersede the original program?: YesComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOSProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 1514No. of bytes in distributed program, including test data, etc.: 12 652Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3 has been developed [1], contact the first author for detailsDistribution format: gzNature of physical problem: ROTLEV3 performs the second step in a two-step variational calculation for the bound rotational-vibrational levels of a triatomic system represented in either Jacobi or unsymmetrised Radau coordinatesMethod of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The angular coordinate is transformed back to a basis set representation. The sparse Hamiltonian matrix can be diagonalised iteratively or in coreRestrictions on the complexity of the problem: The size of matrix that can practically be diagonalisedTypical running time: Case dependent. The sample data takes less than a minute on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3 can provide data to drive DIPOLE3 and/or XPECT3References: [1] H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.

New version summary

Title of program: ROTLEV3BCatalogue number: ADTDProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTDProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandReference in CPC to previous version: 86 (1995) 175Catalogue identifier of previous version: ADAMAuthors of previous version: J. Tennyson, J.R. Henderson and N.G. FultonDoes the new version supersede the original program?: YesComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOSProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 2215No. of bytes in distributed program, including test data, etc.: 16 595Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3B has been developed [1], contact the first author for detailsDistribution format: gzNature of physical problem: ROTLEV3B performs the second step in a two-step variational calculation for the bound rotational-vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a bisector embedding [2]Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix can be diagonalised iteratively or in coreRestrictions on the complexity of the problem: The size of matrix that can practically be diagonalisedTypical running time: Case dependent. The sample data takes a few minutes on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3B can provide data to drive DIPOLE3 and/or XPECT3References:

[1]

H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.

[2]

J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.

Program summary

Title of program: ROTLEV3ZCatalogue number: ADTEProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTEProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOSProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 2919No. of bytes in distributed program, including test data, etc.: 17 241Keywords: rotationally excited state, Coriolis coupling, secondary variational method, sparse matrix, vectorised, perpendicular embedding, Radau coordinatesHas code been vectorised or parallelised?: The code has been extensively vectorisedDistribution format: gzNature of physical problem: ROTLEV3Z performs the second step in a two-step variational calculation for the bound rotational-vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a perpendicular embedding [1]Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix is diagonalised in coreRestrictions on the complexity of the problem: The size of matrix that can practically be diagonalisedTypical running time: Case dependent. The sample data takes a few minutes on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZReferences: [1] M.A. Kostin, O.L. Polyansky, J.Tennyson, J. Chem. Phys. 116 (2002) 7564.

New version summary

Title of program: DIPOLE3Catalogue number: ADTFProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTFProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandReference in CPC to previous version: 86 (1995) 175Catalogue identifier of previous version: ADANAuthors of previous version: J. Tennyson, J.R. Henderson and N.G. FultonDoes the new version supersede the original program?: YesComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 Unix; SGI Origin 2000; sunfire V750 and V880 systemsProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 1921No. of bytes in distributed program, including test data, etc.: 15 685Has code been vectorised or parallelised?: The code has been extensively vectorised. Commands to parallelise the code using OpenMP are included in the sourceDistribution format: gzNature of physical problem: DIPOLE3 calculates dipole transition intensities between previously calculated wavefunction for both rotational and rotational-vibrational transitionsMethod of solution: Integrals over dipole surfaces are constructed using a DVR in all three coordinates, this requires a transformation of the angular wavefunctions. Wavefunctions generated by DVR3DRJZ and ROTLEV3 or ROTLEV3B are then used to give transition intensities for individual pairs of statesRestrictions on the complexity of the problem: The complexity of the problem that can be solved by DVR3DRJZ, ROTLEV3 or ROTLEV3BTypical running time: Case dependent. The test data takes a few seconds on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZ and ROTLEV3 or ROTLEV3B. DIPOLE provides data to drive SPECTRA

New version summary

Title of program: SPECTRACatalogue number: ADTGProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTGProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 UnixReference in CPC to previous version: 75 (1993) 339Catalogue identifier of previous version: ACNBAuthors of previous version: J. Tennyson, S. Miller and C.R. Le SueurDoes the new version supersede the original program?: YesProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 1037No. of bytes in distributed program, including test data, etc.: 9159Has code been vectorised or parallelised?: As execution times are very short this is usually not importantDistribution format: gzNature of physical problem: SPECTRA generates synthetic, frequency ordered spectra as a function of temperature. Absolute intensities can be calculated if the necessary data to calculate the partition function is suppliedMethod of solution: Transitions are sorted by frequency and weighted using Boltzmann statisticsRestrictions on the complexity of the problem: The complexity of problem that can be solved by other programs in the suiteTypical running time: Case dependent, but very small for sample dataUnusual features of the program: Most data is read directly from DIPOLE3. Some data from DVR3DRJZ and ROTLEV3 or ROTLEV3B may also be required

Program summary

Title of program: XPECT3Catalogue number: ADTHProgram summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTHProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputer: PC running LinuxInstallation: desktopOther machines on which program tested: Compaq running True64 UnixProgramming language used: Fortran 90High speed storage required: case dependentNo. of lines in distributed program, including test data, etc.: 1214No. of bytes in distributed program, including test data, etc.: 9361Distribution format: gzKeywords: Expectation values, Hellmann-Feynman theorem, potential fittingHas code been vectorised or parallelised?: The code has been extensively vectorisedNature of physical problem: XPECT3 calculates expectation of geometrically defined operators using previously calculated wavefunctionsMethod of solution: Integrals over the user defined surfaces are constructed using a DVR in all three coordinates. Wavefunctions generated by DVR3DRJZ and ROTLEV3 or ROTLEV3B are then used to give expectation values for each stateRestrictions on the complexity of the problem: The complexity of problem that can be solved by DVR3DRJZ, ROTLEV3 or ROTLEV3BTypical running time: Case dependent. The test data takes a few seconds on a fast PCUnusual features of the program: Most data is read directly from DVR3DRJZ and ROTLEV3 or ROTLEV3B.     

Tandem Accelerator with Vacuum Insulation for Boron-Neutron-Capture Therapy and Detection of Explosives by Resonance Absorption of γ-Rays

The status of the design work on an electrostatic tandem-accelerator with vacuum insulation for 2.5 MeV protons and up to 40 mA constant current is reported. This machine is to be used for solving problems of neutron therapy and the detection of explosives by nuclear-resonance absorption of -rays.     

A Fully Integrated 0.13- μm CMOS Digital Low-IF DBS Satellite Tuner Using a Ring Oscillator-Based Frequency Synthesizer

A low-IF fully integrated tuner for DBS satellite TV applications has been realized in 0.13-mum CMOS. A wideband ring oscillator-based frequency synthesizer having a large frequency step was used to downconvert a cluster of channels to a sliding low-IF frequency, while the second downconversion to baseband was performed in the digital domain. Eliminating the inductors and using a small-area oscillator has reduced both the parasitic magnetic and substrate coupling, allowing single-chip integration of the sensitive tuner and the noisy digital demodulator. A significant reduction in die area was achieved by using a single oscillator to cover the entire satellite TV spectrum, while a noise attenuator was cascaded with the PLL passive loop filter to reduce the equivalent VCO tuning gain. This improves PLL noise and spur performance and allows the on-chip integration of the loop filter. The digital low-IF tuner allows the use of a discrete step AGC loop that results in lower noise figure and higher linearity. Automatic signal path gain and bandwidth digital calibration was realized using replica ring oscillators. Tuner specifications include: 90 dB gain range, 10 dB noise figure at max gain, +25dBm IIP3 at min gain, 1.3deg rms integrated phase noise, <-50dBc spurs, 0.5-W power consumption from dual 1.8/3.3-V supplies, and 1.8times1.2 mm² die area     

Structural and electrical properties of the Ge x Si1−x /Si heterojunctions obtained by the method of direct bonding

The results of studying the structural and electrical properties of structures produced by the method of direct bonding of Ge _x Si_1?x and Si wafers are reported. The wafers were cut from the crystals grown by the Czochralski method. Continuity of the interface and the crystal-lattice defects were studied by X-ray methods using synchrotron radiation and by scanning electron microscopy. Measurements of the forward and reverse current-voltage characteristics of the p-Ge _x Si_1?x /n-Si diodes made it possible to assess the effect of the crystallattice defects on the electrical properties of heterojunctions. Satisfactory electrical parameters suggest that the technology of direct bonding is promising for the fabrication of large-area Ge _x Si_1?x /Si heterojunctions.     

Green lasers based on CdSe/ZnSe nanostructures pumped by electron beams with energies below 10 keV

We have studied the output characteristics of pulsed electron-beam-pumped green lasers based on ZnSe-containing quantum-sized structures with thin (20 nm thick) external ZnMgSSe confinement layers. Room-temperature lasing has been observed for electron beam energies above 3.7 keV. At a beam energy of 8–9 keV, the minimum threshold beam current density was 0.4–0.5 A/cm². The maximum laser output pulse energy was 2 W at a pumping electron beam energy of ～5 kW.     

Optical properties of metal nanoparticles in chrysotile channels

Technical Physics Letters - Chrysotile samples with macroscopically ordered channels filled by gold and silver have been studied using optical transmission spectroscopy. The channels had inner...     

Exact equation of the boundary of unimodal and bimodal domains of a two-component Gaussian mixture

Common necessary and sufficient conditions of unimodality and bimodality of a two-component Gaussian mixture with equal variances of components are obtained. An exact equation for the boundary of unimodal and bimodal domains is presented. The boundary is proved to be a set of degenerated critical inflection points of the probability density.