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Articles 1 - 17 of 17
Full-Text Articles in Physics
Defect Structure Of Sb2−Xmnxte3 Single Crystals., Jaromír Horák, Petr LošŤÁK, Čestmír Drašar, Jeffrey Dyck, Zengzua Zhou, Cterid Uher
Defect Structure Of Sb2−Xmnxte3 Single Crystals., Jaromír Horák, Petr LošŤÁK, Čestmír Drašar, Jeffrey Dyck, Zengzua Zhou, Cterid Uher
Jeffrey Dyck
Incorporation of the transition metal elements in the tetradymite structure of Sb2Te3 has a strong influence on electronic properties. Recent studies have indicated that Mn substitutes on the Sb sublattice increases the carrier concentration of holes. However, the doping efficiency of Mn appears rather low in comparison to what it should be based on the measurements of magnetization, structural analysis, and transport properties. In this paper we address this issue by making detailed studies of the Hall effect and electrical resistivity and we explain the results with the aid of a model that takes into account interactions of the Mn …
A Hierarchical Family Of Three-Dimensional Potential Energy Surfaces For He-Co, Kirk A. Peterson, George C. Mcbane
A Hierarchical Family Of Three-Dimensional Potential Energy Surfaces For He-Co, Kirk A. Peterson, George C. Mcbane
Peer Reviewed Articles
A hierarchical family of five three-dimensional potential energy surfaces has been developed for the benchmark He-CO system. Four surfaces were obtained at the coupled cluster singles and doubles level of theory with a perturbational estimate of triple excitations, CCSD(T), and range in quality from the doubly augmented double-zeta basis set to the complete basis set (CBS) limit. The fifth corresponds to an approximate CCSDT/CBS surface (CCSD with iterative triples/CBS, denoted CBS+corr). The CBS limit results were obtained by pointwise basis set extrapolations of the individual counterpoise-corrected interaction energies. For each surface, over 1000 interaction energies were accurately interpolated using a …
Genetic Programming For Multitimescale Modeling, Kumara Sastry, Duane D. Johnson, David E. Goldberg, Pascal Bellon
Genetic Programming For Multitimescale Modeling, Kumara Sastry, Duane D. Johnson, David E. Goldberg, Pascal Bellon
Duane D. Johnson
A bottleneck for multitimescale thermally activated dynamics is the computation of the potential energy surface. We explore the use of genetic programming (GP) to symbolically regress a mapping of the saddle-point barriers from only a few calculated points via molecular dynamics, thereby avoiding explicit calculation of all barriers. The GP-regressed barrier function enables use of kinetic Monte Carlo to simulate real-time kinetics (seconds to hours) based upon realistic atomic interactions. To illustrate the concept, we apply a GP regression to vacancy-assisted migration on a surface of a concentrated binary alloy (from both quantum and empirical potentials) and predict the diffusion …
Radiative Neutron Β-Decay In Effective Field Theory, Susan Gardner, Véronique Bernard, Ulf-G. Meißner, Chi Zhang
Radiative Neutron Β-Decay In Effective Field Theory, Susan Gardner, Véronique Bernard, Ulf-G. Meißner, Chi Zhang
Center for Plant Science Innovation: Faculty and Staff Publications
In summary, we have computed the photon energy spectrum and photon polarization in neutron radiative β-decay in an effective field theory approach, utilizing HBCHPT and the SSE, including all terms in O(1/M). The leading contribution to the photon energy spectrum has been calculated previously [4]; we agree with the expression in Ref. [4] for Σspins |M|2, though we disagree with their numerical results for the photon energy spectrum. Moreover, we find that the O(1/M) terms are numerically quite small, generating contributions no larger than O(0.5 %), so that radiative neutron β-decay is quite insensitive to nucleon structure …
Photo-Induced Current Measurements In Chlamydomonas Cell Suspensions, Collin D. Capano
Photo-Induced Current Measurements In Chlamydomonas Cell Suspensions, Collin D. Capano
Honors Capstone Projects - All
In order to fully understand the principles behind phototaxis in flagellate algae, it is necessary to measure the electric currents these cells create when processing light stimuli. Many different techniques have been developed to do this. One of these techniques, measuring from cell suspensions, has a number of advantages over the others that makes it highly desirable. However, the lab that first developed this method of recording did not describe the setup very well. The result is that in the thirteen years since it was first reported, only one other independent lab has been able to reproduce the results despite …
Transport Coefficients Of Titanium-Doped Sb2te3 Single Crystals., Č. Drašar, M. Steinhart, P. Lošťák, H.-K. Shin, Jeffrey Dyck, C. Uher
Transport Coefficients Of Titanium-Doped Sb2te3 Single Crystals., Č. Drašar, M. Steinhart, P. Lošťák, H.-K. Shin, Jeffrey Dyck, C. Uher
Jeffrey Dyck
Titanium-doped single crystals (cTi=0–2×1020atomscm−3) were prepared from the elements Sb, Ti, and Te of 5N purity by a modified Bridgman method. The obtained crystals were characterized by measurements of the temperature dependence of the electrical resistivity, Hall coefficient, Seebeck coefficient and thermal conductivity in the temperature range of 3–300K. It was observed that with an increasing Ti content in the samples the electrical resistivity, the Hall coefficient and the Seebeck coefficient increase. This means that the incorporation of Ti atoms into the Sb2Te3 crystal structure results in a decrease in the concentration of holes in the doped crystals. For the …
Detection Of Bacillus Spores By Aptamer Selectivity Using Atomic Force Microscopy, Nina M. Houtkooper
Detection Of Bacillus Spores By Aptamer Selectivity Using Atomic Force Microscopy, Nina M. Houtkooper
Theses and Dissertations
The anthrax attack of Oct 2001 demonstrates the need for a rapid detector for spores of Bacillus anthracis (BA). Current technology requires cultures of BA to be grown for 24 hours. Using aptamers, a type of nucleic acid ligand selective for a target molecule, to select BA spores for measurement without culturing is a possible solution for quicker detection. An aptamer having a specially selected structure is expected to selectively bind to the surface of its target spore, separating it from other material. An atomic force microscopy (AFM) method was developed to test this selectivity. Aptamers having structure selected to …
Lethality Of Bacillus Anthracis Spores Due To Short Duration Heating Measured Using Infrared Spectroscopy, Kristina M. Goetz
Lethality Of Bacillus Anthracis Spores Due To Short Duration Heating Measured Using Infrared Spectroscopy, Kristina M. Goetz
Theses and Dissertations
There are a number of analytical and semi-empirical models that describe the behavior of particulate matter in the atmosphere. Many of these require modification for all types of weather, dry versus wet deposition, and overall effects can be quite non-linear. Rainfall (rate, drop size, etc.), snowfall (rate, flake size, etc.), humidity, pressure, temperature, and combination of these greatly affect particle settling and washout rates. To that end, a method for tracking released constituents using the Regional Atmospheric Modeling System (RAMS) microphysics package is developed by modifying one of the hydrometeor categories (hail) in the microphysics package. The RAMS microphysics package …
Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde
Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde
Chemistry Publications and Other Works
We use the sum-over-states formalism to compute the imaginary-frequency dipole polarizabilities for H2, as a function of the H–H bond length, at the full configuration interaction level of theory using atom-centered d-aug-cc-pVQZ basis sets. From these polarizabilities, we obtain isotropic and anisotropic C6 dispersion coefficients for a pair of H2 molecules as functions of the two molecules’ bond lengths.
Thermodynamics, Structure, And Dynamics Of Water Confined Between Hydrophobic Plates, Francis Starr, P. Kumar, S. Buldyrev, N. Giovambattista, H. Stanley
Thermodynamics, Structure, And Dynamics Of Water Confined Between Hydrophobic Plates, Francis Starr, P. Kumar, S. Buldyrev, N. Giovambattista, H. Stanley
Francis Starr
No abstract provided.
Clusters Of Mobile Molecules In Supercooled Water, Nicolas Giovambattista, Sergey Buldyrev, H. Stanley, Francis Starr
Clusters Of Mobile Molecules In Supercooled Water, Nicolas Giovambattista, Sergey Buldyrev, H. Stanley, Francis Starr
Francis Starr
No abstract provided.
Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde
Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde
Robert Hinde
We use the sum-over-states formalism to compute the imaginary-frequency dipole polarizabilities for H2, as a function of the H–H bond length, at the full configuration interaction level of theory using atom-centered d-aug-cc-pVQZ basis sets. From these polarizabilities, we obtain isotropic and anisotropic C6 dispersion coefficients for a pair of H2 molecules as functions of the two molecules’ bond lengths.
Anion And Cation-Yield Spectroscopy Of Core-Excited Sf6, Maria Novella Piancastelli, Wayne C. Stolte, Renaud Guillemin, A. Wolska, M. M. Sant'anna, Dennis W. Lindle
Anion And Cation-Yield Spectroscopy Of Core-Excited Sf6, Maria Novella Piancastelli, Wayne C. Stolte, Renaud Guillemin, A. Wolska, M. M. Sant'anna, Dennis W. Lindle
Chemistry and Biochemistry Faculty Research
We report an extensive study on total and partial-ion-yield spectroscopy around both the S 2p and F 1s thresholds in SF6. All positive and negative single-ion channels have been measured. Below the F 1s threshold we detect a large variation in relative intensity of the resonant structures according to the specific channel monitored, indicating selective fragmentation. Above threshold, at variance with previous cases described by us, we detect high-intensity structures related to shape resonances not only in the cation channels but also for the anions. We discuss the applicability and limits of a model we …
Fragmentation Dynamics Of H2s Following S 2p Photoexcitation, Renaud Guillemin, S-W Yu, Wayne C. Stolte, Dennis W. Lindle
Fragmentation Dynamics Of H2s Following S 2p Photoexcitation, Renaud Guillemin, S-W Yu, Wayne C. Stolte, Dennis W. Lindle
Chemistry and Biochemistry Faculty Research
The fragmentation dynamics of core-excited H2S has been studied by means of partial anion and cation yield measurements around the S L2,3-subshell ionization thresholds. All detectable ionic fragments are reported, and significant differences between partial ion yields are observed. Possible dissociation pathways are discussed by comparison to previous studies of electron spectra.
Near-Edge X-Ray Absorption Fine Structure Study Of Ion-Beam-Induced Phase Transformation In Gd2(Ti1-Yzry)2o7, Ponnusamy Nachimuthu, S. Thevuthasan, V. Shutthanandan, E. M. Adams, W. J. Weber, B. D. Begg, D. K. Shuh, Dennis W. Lindle, Eric M. Gullikson, Rupert C. Perera
Near-Edge X-Ray Absorption Fine Structure Study Of Ion-Beam-Induced Phase Transformation In Gd2(Ti1-Yzry)2o7, Ponnusamy Nachimuthu, S. Thevuthasan, V. Shutthanandan, E. M. Adams, W. J. Weber, B. D. Begg, D. K. Shuh, Dennis W. Lindle, Eric M. Gullikson, Rupert C. Perera
Chemistry and Biochemistry Faculty Research
The structural and electronic properties of Gd2(Ti1−yZry)2O7 (y=0–1) pyrochlores following a 2.0-MeV Au2+ ion-beam irradiation (~5.0 X 1014 Au2+/cm2) have been investigated by Ti 2p and O 1s near-edge x-ray absorption fine structure (NEXAFS). The irradiation of Gd2(Ti1−yZry)2O7 leads to the phase transformation from the ordered pyrochlore structure (Fd3m) to the defect fluorite structure (Fm3m) regardless of Zr concentration. Irradiated Gd2(Ti1−y …
Molecular Dynamics Simulations Of Amphiphilic Molecules, Roger L. Mcmullen Jr.
Molecular Dynamics Simulations Of Amphiphilic Molecules, Roger L. Mcmullen Jr.
Seton Hall University Dissertations and Theses (ETDs)
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Spatially Heterogeneous Dynamics And The Adam-Gibbs Relation In The Dzugutov Liquid, Yeshitela Gebremichael, M Vogel, M Bergroth, Francis W. Starr, Sharon C. Glotzer
Spatially Heterogeneous Dynamics And The Adam-Gibbs Relation In The Dzugutov Liquid, Yeshitela Gebremichael, M Vogel, M Bergroth, Francis W. Starr, Sharon C. Glotzer
Francis Starr
No abstract provided.