Physical Sciences and Mathematics Commons^™

Substituent Effects In The Noncovalent Bonding Of So2 To Molecules Containing A Carbonyl Group. The Dominating Role Of The Chalcogen Bond, L. M. Azofra, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The SO2 molecule is paired with a number of carbonyl-containing molecules, and the properties of the resulting complexes are calculated by high-level ab initio theory. The global minimum of each pair is held together primarily by a S···O chalcogen bond wherein the lone pairs of the carbonyl O transfer charge to the π* antibonding SO orbital, supplemented by smaller contributions from weak CH···O H-bonds. The binding energies vary between 4.2 and 8.6 kcal/mol, competitive with even some of the stronger noncovalent forces such as H-bonds and halogen bonds. The geometrical arrangement places the carbonyl O atom above the plane of …

Competition Between Lone Pair-Π, Halogen Bond, And Hydrogen Bond In Adducts Of Water With Perhalogenated Alkenes C2clnf4-N (N = 0-4), U. Adhikari, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

A thorough search of the potential energy surface is carried out for heterodimers of water with C2ClnF4−n. Three different types of interactions are observed. Structures dominated by a lone pair–π interaction have the highest binding energies, and are stabilized by charge transfer from O lone pairs of H2O to the Csingle bondC π* antibonding orbital of the alkene. Halogen-bonded O⋯Cl complexes are slightly less strongly bound, followed by OH⋯X hydrogen bonds. The replacements of Cl by F atoms have only small effects upon binding energies. Inclusion of vibrational and entropic effects removes the clear energetic superiority of lp–π binding energies. …

Electrodeposited Nickel-Sulfide Films As Competent Hydrogen Evolution Catalysts In Neutral Water, N. Jiang, L. Bogoev, M. Popova, S. Gul, J. Yano, Y. Sun

Chemistry and Biochemistry Faculty Publications

The development of low-cost, efficient, and robust electrocatalysts of the hydrogen evolution reaction (HER) is a crucial step toward the conversion and storage of sustainable and carbon-neutral energy resources, such as solar energy. Not only the HER catalysts need to be composed of inexpensive elements, they are also desirable to be prepared at low energy cost. In this work, we report that nickel-sulfide (Ni-S) films prepared by facile potentiodynamic deposition are active HER catalysts in aqueous media. Notably, the Ni-S films showed catalytic activity in water with a wide range of pH values (0 to 14), as well as in …

Water Quantity And Quality In The Columbia Basin Trust Region, Janice Brahney

Watershed Sciences Faculty Publications

This report collects the documents generated as part of a two year effort to catalogue the variety of water quality and quantity data that has been collected in the Columbia Basin Trust region of British Columbia. Through the cataloguing effort, a number of important data and knowledge gaps were identified and specific recommendations developed. The available water quantity and climate data was then used in a number of analyses focused on understanding the relationship between changing climate conditions and stream discharges.

One overall finding is that there is a large variety of data collected and held by various different entities. …

Complexes Containing Co2 And So2. Mixed Dimers, Trimers And Tetramers, L. M. Azofra, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Mixed dimers, trimers and tetramers composed of SO2 and CO2 molecules are examined by ab initio calculations to identify all minimum energy structures. While AIM formalism leads to the idea of a pair of C···O bonds in the most stable heterodimer, bound by some 2 kcal mol(-1), NBO analysis describes the bonding in terms of charge transfer from O lone pairs of SO2 to the CO π* antibonding orbitals. The second minimum on the surface, just slightly less stable, is described by AIM as containing a single O···O chalcogen bond. The NBO picture is that of two transfers in opposite …

Effects Of Charge And Substituent On The S∙∙∙N Chalcogen Bond, U. Adhikari, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Neutral complexes containing a S···N chalcogen bond are compared with similar systems in which a positive charge has been added to the S-containing electron acceptor, using high-level ab initio calculations. The effects on both XS···N and XS+···N bonds are evaluated for a range of different substituents X = CH3, CF3, NH2, NO2, OH, Cl, and F, using NH3 as the common electron donor. The binding energy of XMeS···NH3 varies between 2.3 and 4.3 kcal/mol, with the strongest interaction occurring for X = F. The binding is strengthened by a factor of 2–10 in charged XH2S+···NH3 complexes, reaching a maximum of …

Feasibility Of Detecting Spacecraft Charging And Arcing By Remote Sensing, Dale C. Ferguson, Jeremy Murray Krezan, David A. Barton, Jr Dennison, Stephen Gregory

Journal Articles

More than 50 years after the dawn of the space age, most spacecraft still do not have sensors onboard capable of detecting whether they are at potentials likely to put them at risk of severe charging and the concomitant arcing, or, indeed, even capable of detecting when or if they undergo arcing. As a result, anomaly resolution has often been hit or miss, and false diagnoses are probably common. In this paper, a few remote sensing techniques that could be applied for remotely detecting spacecraft charging and/or arcing, and their feasibility, are examined: surface glows from high-energy electron impact, x-rays …

An Exploration Of The Ozone Dimer Potential Energy Surface, L. M. Azofra, I. Alkorta, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The (O3)2 dimer potential energy surface is thoroughly explored at the ab initio CCSD(T) computational level. Five minima are characterized with binding energies between 0.35 and 2.24 kcal/mol. The most stable may be characterized as slipped parallel, with the two O3 monomers situated in parallel planes. Partitioning of the interaction energy points to dispersion and exchange as the prime contributors to the stability, with varying contributions from electrostatic energy, which is repulsive in one case. Atoms in Molecules analysis of the wavefunction presents specific O⋯O bonding interactions, whose number is related to the overall stability of each dimer. All internal …

The Mtr4 Ratchet Helix And Arch Domain Both Function To Promote Rna Unwinding, Lacy L. Taylor, Ryan N. Jackson, Megi Rexhepaj, Alejandra Klauer King, Lindsey K. Lott, Ambro Van Hoof, Sean J. Johnson

Chemistry and Biochemistry Faculty Publications

Mtr4 is a conserved Ski2-like RNA helicase and a subunit of the TRAMP complex that activates exosomemiated 3-5 turnover in nuclear RNA surveillance and processing pathways. Prominent features of the Mtr4 structure include a four-domain ring-like helicase core and a large arch domain that spans the core. The ‘ratchet helix’ is positioned to interact with RNA substrates as they move through the helicase. However, the contribution of the ratchet helix in Mtr4 activity is poorly understood. Here we show that strict conservation along the ratchet helix is particularly extensive for Ski2-like RNA helicases compared to related helicases. Mutation of residues …

An Advanced Mesospheric Temperature Mapper For High-Latitude Airglow Studies, Pierre-Dominique Pautet, Michael J. Taylor, William R. Pendleton Jr., Yucheng Zhao, Tao Yuan, R. Esplin, D. Mclain

Publications

Over the past 60 years, ground-based remote sensing measurements of the Earth’s mesospheric temperature have been performed using the nighttime hydroxyl (OH) emission, which originates at an altitude of ∼87  km∼87  km. Several types of instruments have been employed to date: spectrometers, Fabry–Perot or Michelson interferometers, scanning-radiometers, and more recently temperature mappers. Most of them measure the mesospheric temperature in a few sample directions and/or with a limited temporal resolution, restricting their research capabilities to the investigation of larger-scale perturbations such as inertial waves, tides, or planetary waves. The Advanced Mesospheric Temperature Mapper (AMTM) is a novel infrared digital imaging …

Remediation Research In Usu 1360 Intelligent Life In The Universe, Tony Triplett, Jared Butler

Physics Student Research

Some students struggle more than others during their college years and if not identified and given the help they need many drop out, resulting in less money for the university and lack of direction and education for the student. Students were identified as “at-risk” after failing their first exam in a general science course and were given an extra assignment to make up some points. The assignment was given to help students learn structured study skills in order to prepare for the following examination. The work turned in by these students was analyzed and critiqued for quality and effort. As …

A Study Of Anisotropic Chemical Etching On Crystalline Silicon, Gregory D. Erickson

Physics Capstone Projects

It is known that chemical reaction rates can be different on different crystal planes. KOH is a common etchant for Si and the reaction rate on {100} planes is much faster than the {111} planes. Therefore a square etch window on a (100) Si surface can become an inverse pyramid at some point after KOH etch. However, it is not clear how a 3-­‐dimensional cubic crystal will evolve by KOH etching. In this study we use a dicing saw to create arrays of rectangular crystal pillars of different dimensions in two different orientations followed by 6M KOH etch at 50º …

Diffusive Electron Heat Flow And Temperature Variance Along Magnetic Field Lines, Michael Kushlan

Physics Capstone Projects

In this research we examine how electron heat moves along magnetic field lines and how this affects temperature variations in plasmas. Specifically we wrote FORTRAN code to solve the electron temperature equation numerically. We also solved the steady state electron temperature equation analytically using an integrating factor. We verified that the numerical and analytical solutions obtained the same result. Finally we calculated the standard deviation of temperature in our domain for the steady state. Gaussian legendre quadrature was used to integrate various functions. We represented our magnetic field and heat source with Fourier series. The sin and cosine coefficients for …

Monitoring Of Livestock Grazing Effects On Bureau Of Land Management Land, Kari E. Veblen

Wildland Resources Faculty Publications

Public land management agencies, such as the Bureau of Land Management (BLM), are charged with managing rangelands throughout the Western United States for multiple uses such as livestock grazing and conservation of sensitive species and their habitats. Monitoring of condition and trends of these rangelands, particularly with respect to effects of livestock grazing, provide critical information for effective management of these multi-use landscapes. We therefore investigated the availability of livestock grazing-related quantitative monitoring data and qualitative region-specific Land Health Standards (LHS) data across BLM grazing allotments in the Western United States. We then queried university and federal rangeland science experts …

Strongly Bound Noncovalent (So3)N:H2co Complexes (N = 1, 2), L. M. Azofra, I. Alkorta, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The potential energy surfaces (PES) for the SO3:H2CO and (SO3)2:H2CO complexes were thoroughly examined at the MP2/aug-cc-pVDZ computational level. Heterodimers and trimers are held together primarily by SO chalcogen bonds, supplemented by weaker CHO and/or OC bonds. The nature of the interactions is probed by a variety of means, including electrostatic potentials, AIM, NBO, energy decomposition, and electron density redistribution maps. The most stable dimer is strongly bound, with an interaction energy exceeding 10 kcal mol(-1). Trimers adopt the geometry of the most stable dimer, with an added SO3 molecule situated so as to interact with both of the original …

In Situ Surface Voltage Measurements Of Dielectrics Under Electron Beam Irradiation, Joshua L. Hodges, John R. Dennison, Gregory Wilson, Amberly Evans, Alec Sim

All Physics Faculty Publications

New instrumentation has been developed for non- contact, in vacuo measurements of the electron beam-induced surface voltage as a function of time and position for non- conductive spacecraft materials in a simulated space environment. The novel compact system uses two movable capacitive sensor electrodes to measure surface charge distributions on samples, using a non-contact method that has little effect on charge dissipation from sample. Design details, calibration and characterization measurements of the system are presented, with <1 V to >30 kV surface voltage range, <0.5 V voltage resolution, and <1.5 mm spatial resolution. Used in conjunction with the capabilities of an existing ultrahigh vacuum electron emission test chamber, the new instrumentation facilitates measurements of charge accumulation, bulk resistivity, effects of charge depletion and accumulation on yield measurements, electron induced electrostatic breakdown potentials, radiation induced conductivity effects, and the radial dispersion of surface voltage.

Three types of measurements of surface voltage for polyimide (Kapton HNTM) serve to illustrate the research capabilities of the …

Significant Impacts Of Radiation Physics In The Wrf Model On The Precipitation And Dynamics Of The West African Monsoon, R. Li, J. Jin, Shih-Yu (Simon) Wang, R. R. Gillies

Plants, Soils, and Climate Faculty Publications

Precipitation from the West African Monsoon (WAM) provides food security and supports the economy in the region. As a consequence of the intrinsic complexities of the WAM’s evolution, accurate simulations of the WAM and its precipitation regime, through the application of regional climate models, are challenging. We used the coupled Weather Research and Forecasting (WRF) and Community Land Model (CLM) to explore impacts of radiation physics on the precipitation and dynamics of the WAM. Our results indicate that the radiation physics schemes not only produce biases in radiation fluxes impacting radiative forcing, but more importantly, result in large bias in …

Coupling Of Pre-Monsoon Tropical Cyclones With The Monsoon Onset In Myanmar, B. O. Fosu, Shih-Yu (Simon) Wang

Plants, Soils, and Climate Faculty Publications

The pre-monsoon tropical cyclone (TC) activity and the monsoon evolution in the Bay of Bengal (BoB) are both influenced by the Madden–Julian Oscillation (MJO), but the two do not always occur in unison. This study examines the conditions that allow the MJO to modulate the monsoon onset in Myanmar and TC activity concurrently. Using the APHRODITE gridded precipitation and the ERA-Interim reanalysis datasets, composite evolutions of monsoon rainfall and TC genesis are constructed for the period of 1979–2010. It is found that the MJO exhibits a strong interannual variability in terms of phase and intensity, which in some years modulate …

Global Eastward Propagation Signals Associated With The 4-5-Year Enso Cycle, Shih-Yu (Simon) Wang, X. Jiang, B. Fosu

Plants, Soils, and Climate Faculty Publications

Longitude-time evolution of sea surface temperature anomalies (SSTA) reveals a slow southeastward propagation from the western North Pacific (WNP) around 20°N to the Niño-3.4 region in the equatorial Central Pacific. The propagation is manifested as a narrow, southwest-northeast oriented SSTA band across the subtropical North Pacific, and its journey takes about 2–3 years. The propagating SSTA appears to engage the initiation of the El Niño–Southern Oscillation (ENSO). The anomalies of surface winds, sea level pressure, outgoing longwave radiation, and velocity potential all exhibit a concurrent and distinct eastward propagation, one that appears to be circumglobal and is coupled with the …

Could The 2012 Drought In Central U. S. Have Been Anticipated?, Shih-Yu (Simon) Wang, Danny Barandiaran, Kyle Hilburn, Paul Houser

Plants, Soils, and Climate Faculty Publications

This paper summarizes research related to the 2012 record drought in the central United States conducted by members of the NEWS (NASA (National Aeronautics and Space Administration) Energy and Water cycle Study) Working Group. Past drought patterns were analyzed for signal coherency with latest drought and the contribution of long-term trends in the Great Plains low-level jet, an important regional circulation feature of the spring rainy season in the Great Plains. Long-term changes in the seasonal transition from rainy spring into dry summer were also examined. Potential external forcing from radiative processes, soil-air interactions, and ocean teleconnections were assessed as …