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Articles 1 - 30 of 56
Full-Text Articles in Physics
More On The Demons Of Thermodynamics, Daniel P. Sheehan, Garret Moddel, James W. Lee
More On The Demons Of Thermodynamics, Daniel P. Sheehan, Garret Moddel, James W. Lee
Chemistry & Biochemistry Faculty Publications
No abstract provided.
Stratospheric Aerosol Composition Observed By The Atmospheric Chemistry Experiment Following The 2019 Raikoke Eruption, Chris D. Boone, Peter F. Bernath, Keith Labelle, Jeff Crouse
Stratospheric Aerosol Composition Observed By The Atmospheric Chemistry Experiment Following The 2019 Raikoke Eruption, Chris D. Boone, Peter F. Bernath, Keith Labelle, Jeff Crouse
Chemistry & Biochemistry Faculty Publications
Infrared aerosol spectra derived from Atmospheric Chemistry Experiment measurements following the June 2019 Raikoke volcanic eruption are used to evaluate the composition of stratospheric aerosols in the Arctic. A blanket of aerosols, spanning an altitude range from the tropopause (8–11 km) to 20 km, persisted in the stratosphere over northern latitudes for many months. The aerosols within this blanket were almost exclusively sulfates. The percentage of sulfuric acid in the aerosols decreased over time, dropping below 50% H2SO4 concentration at some altitudes by March 2020. Contrary to previous reports, the aerosol blanket was not comprised of smoke …
A Local Mode Study Of Ring Puckering Effects In The Infrared Spectra Of Cyclopentane, Edwin L. Sibert Iii, Peter F. Bernath
A Local Mode Study Of Ring Puckering Effects In The Infrared Spectra Of Cyclopentane, Edwin L. Sibert Iii, Peter F. Bernath
Chemistry & Biochemistry Faculty Publications
We report and interpret recently recorded high-resolution infrared spectra for the fundamentals of the CH2 scissors and CH stretches of gas phase cyclopentane at −26.1 and −50 ○C, respectively. We extend previous theoretical studies of this molecule, which is known to undergo barrierless pseudorotation due to ring puckering, by constructing local mode Hamiltonians of the stretching and scissor vibrations for which the frequencies, couplings, and linear dipoles are calculated as functions of the pseudorotation angle using B3LYP/6-311++(d,p) and MP2/cc-pVTZ levels of theory. Symmetrization (D5h) of the vibrational basis sets leads to simple vibration/pseudorotation Hamiltonians whose solutions …
The Hitran2020 Molecular Spectroscopic Database, I. E. Gordon, L. S. Rothman, R. J. Hargreaves, R. Hashemi, E. V. Karlovets, F. M. Skinner, E. K. Conway, C. Hill, R. V. Kochanov, Y. Tan, P. Wcisło, A.A. Finenko, K. Nelson, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, A. Coustenis, B. J. Drouin, J.-M. Flaud, R. R. Gamache, J. T. Hodges, D. Jacquemart, E. J. Mlawer, A. V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G. C. Toon, H. Tran, V. G. Tyuterev, E. M. Adkins, A. Baker, A. Barbe, E. Canè, A. G. Császár, A. Dudaryonok, O. Egorov, A. J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J. J. Harrison, J.M. Hartmann, V.- M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia-Tchana, N.N. Lavrentieva, T. J. Lee, D. A. Long, A. A. Lukashevskaya, O. M. Lyulin, V. Yu Makhnev, W. Matt, S. T. Massie, M. Melosso, S. N. Mikhailenko, D. Mondelain, H.S.P. Müller, O. V. Naumenko, A. Perrin, O. L. Polyansky, E. Raddaoui, P. L. Raston, Z. D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadiek, D. W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S. A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A.A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S. N. Yurchenko
The Hitran2020 Molecular Spectroscopic Database, I. E. Gordon, L. S. Rothman, R. J. Hargreaves, R. Hashemi, E. V. Karlovets, F. M. Skinner, E. K. Conway, C. Hill, R. V. Kochanov, Y. Tan, P. Wcisło, A.A. Finenko, K. Nelson, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, A. Coustenis, B. J. Drouin, J.-M. Flaud, R. R. Gamache, J. T. Hodges, D. Jacquemart, E. J. Mlawer, A. V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G. C. Toon, H. Tran, V. G. Tyuterev, E. M. Adkins, A. Baker, A. Barbe, E. Canè, A. G. Császár, A. Dudaryonok, O. Egorov, A. J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J. J. Harrison, J.M. Hartmann, V.- M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia-Tchana, N.N. Lavrentieva, T. J. Lee, D. A. Long, A. A. Lukashevskaya, O. M. Lyulin, V. Yu Makhnev, W. Matt, S. T. Massie, M. Melosso, S. N. Mikhailenko, D. Mondelain, H.S.P. Müller, O. V. Naumenko, A. Perrin, O. L. Polyansky, E. Raddaoui, P. L. Raston, Z. D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadiek, D. W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S. A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A.A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S. N. Yurchenko
Chemistry & Biochemistry Faculty Publications
The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. …
Advanced Raman Spectroscopy Detection Of Oxidative Damage In Nucleic Acid Bases: Probing Chemical Changes And Intermolecular Interactions In Guanosine At Ultralow Concentration, Francesca Ripanti, Claudia Fasolato, Flavia Mazzarda, Simonetta Palleschi, Marina Ceccarini, Chunchun Li, Margherita Bignami, Enrico Bodo, Steven E.J. Bell, Filomena Mazzei, Paolo Postorino
Advanced Raman Spectroscopy Detection Of Oxidative Damage In Nucleic Acid Bases: Probing Chemical Changes And Intermolecular Interactions In Guanosine At Ultralow Concentration, Francesca Ripanti, Claudia Fasolato, Flavia Mazzarda, Simonetta Palleschi, Marina Ceccarini, Chunchun Li, Margherita Bignami, Enrico Bodo, Steven E.J. Bell, Filomena Mazzei, Paolo Postorino
Bioelectrics Publications
DNA/RNA synthesis precursors are especially vulnerable to damage induced by reactive oxygen species occurring following oxidative stress. Guanosine triphosphates are the prevalent oxidized nucleotides, which can be misincorporated during replication, leading to mutations and cell death. Here, we present a novel method based on micro-Raman spectroscopy, combined with ab initio calculations, for the identification, detection, and quantification of oxidized nucleotides at low concentration. We also show that the Raman signature in the terahertz spectral range (<100 >cm(-1)) contains information on the intermolecular assembly of guanine in tetrads, which allows us to further boost the oxidative damage detection limit. Eventually, we …
Environmental Modifications Of Atomic Properties: The Ground And 1s2p Excited States Of Compressed Helium, N. C. Pyper, T. C. Naginey, Colm T. Whelan
Environmental Modifications Of Atomic Properties: The Ground And 1s2p Excited States Of Compressed Helium, N. C. Pyper, T. C. Naginey, Colm T. Whelan
Physics Faculty Publications
Atoms remaining as recognizably distinct constituents of bulk condensed phases can have properties modified from those of the isolated species. Dense helium bubbles at high pressures are a common form of radiation damage degrading the mechanical and electrical properties of host materials. Detailed knowledge is critical for predicting their long term performance. Modifications of the ground and first singlet excited states of confined compressed helium are investigated using an entirely non-empirical theory based on the results of ab initio self-consistent field calculations with corrections for the effects of electron correlation. For finite sized portions representing bulk condensed fcc and bcc …
Simulation Studies On The Interactions Of Electron Beam With Wastewater, X. Li, S. Wang, Helmut Baumgart, G. Ciovati, F. Hannon
Simulation Studies On The Interactions Of Electron Beam With Wastewater, X. Li, S. Wang, Helmut Baumgart, G. Ciovati, F. Hannon
Electrical & Computer Engineering Faculty Publications
The manufactured chemical pollutants, like 1,4 dioxane and PFAS (per- and polyfluroralkyl substances), found in the underground water and/or drinking water are challenging to be removed or biodegraded. Energetic electrons are capable of mediating and removing them. This paper utilizes FLUKA code to evaluate the beam-wastewater interaction effects with different energy, space and divergence distributions of the electron beam. With 8 MeV average energy, the electron beam exits from a 0.0127 cm thick titanium window, travels through a 4.3 cm distance air and a second 0.0127 cm thick stainless water container window with 2.43 cm radius, and finally is injected …
Tri-Molybdenum Phosphide (Mo3P) And Multi-Walled Carbon Nanotube Junctions For Volatile Organic Compounds (Vocs) Detection, Baleeswaraiah Muchharla, Praveen Malali, Brenna Daniel, Alireza Kondori, Mohammad Asadi, Wei Cao, Hani E. Elsayed-Ali, Mickaël Castro, Mehran Elahi, Adetayo Adedeji, Kishor Kumar Sadasivuni, Muni Raj Mauya, Kapil Kumar, Abdennaceur Karoui, Bijandra Kumar
Tri-Molybdenum Phosphide (Mo3P) And Multi-Walled Carbon Nanotube Junctions For Volatile Organic Compounds (Vocs) Detection, Baleeswaraiah Muchharla, Praveen Malali, Brenna Daniel, Alireza Kondori, Mohammad Asadi, Wei Cao, Hani E. Elsayed-Ali, Mickaël Castro, Mehran Elahi, Adetayo Adedeji, Kishor Kumar Sadasivuni, Muni Raj Mauya, Kapil Kumar, Abdennaceur Karoui, Bijandra Kumar
Electrical & Computer Engineering Faculty Publications
Detection and analysis of volatile organic compounds’ (VOCs) biomarkers lead to improvement in healthcare diagnosis and other applications such as chemical threat detection and food quality control. Here, we report on tri-molybdenum phosphide (Mo3P) and multi- walled carbon nanotube (MWCNT) junction-based vapor quantum resistive sensors (vQRSs), which exhibit more than one order of magni- tude higher sensitivity and superior selectivity for biomarkers in comparison to pristine MWCNT junctions based vQRSs. Transmission electron microscope/scanning tunneling electron microscope with energy dispersive x-ray spectroscopy, x-ray diffraction, and x-ray photo- electron spectroscopy studies reveal the crystallinity and the presence of Mo and …
Recent Developments In The Pyscf Program Package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Gun, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. Mcclain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximillian Scheurer, Henry F. Schurkus, James E.T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan
Recent Developments In The Pyscf Program Package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Gun, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. Mcclain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximillian Scheurer, Henry F. Schurkus, James E.T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan
University Administration Publications
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and …
A Review: Thermal Stability Of Methylammonium Lead Halide Based Perovskite Solar Cells, Tanzila Tasnim Ava, Abdullah Al Mamun, Sylvain Marsillac, Gon Namkoong
A Review: Thermal Stability Of Methylammonium Lead Halide Based Perovskite Solar Cells, Tanzila Tasnim Ava, Abdullah Al Mamun, Sylvain Marsillac, Gon Namkoong
Electrical & Computer Engineering Faculty Publications
Perovskite solar cells have achieved photo-conversion efficiencies greater than 20%, making them a promising candidate as an emerging solar cell technology. While perovskite solar cells are expected to eventually compete with existing silicon-based solar cells on the market, their long-term stability has become a major bottleneck. In particular, perovskite films are found to be very sensitive to external factors such as air, UV light, light soaking, thermal stress and others. Among these stressors, light, oxygen and moisture-induced degradation can be slowed by integrating barrier or interface layers within the device architecture. However, the most representative perovskite absorber material, CH3 …
Analysis Of The Red And Green Optical Absorption Spectrum Of Gas Phase Ammonia, Nikolai F. Zobov, Phillip A. Coles, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Robert J. Hargreaves, Peter F. Bernath, Jonathan Tennyson, Sergei N. Yurchenko, Oleg L. Polyansky
Analysis Of The Red And Green Optical Absorption Spectrum Of Gas Phase Ammonia, Nikolai F. Zobov, Phillip A. Coles, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Robert J. Hargreaves, Peter F. Bernath, Jonathan Tennyson, Sergei N. Yurchenko, Oleg L. Polyansky
Chemistry & Biochemistry Faculty Publications
Room temperature NH3 absorption spectra recorded at the Kitt Peak National Solar Observatory in 1980 are analyzed. The spectra cover two regions in the visible: 15,200 - 15,700 cm-1 and 17,950 - 18,250 cm-1. These high overtone rotation-vibration spectra are analyzed using both combination differences and variational line lists. Two variational line lists were computed using the TROVE nuclear motion program: one is based on an ab initio potential energy surface (PES) while the other used a semi-empirical PES. Ab initio dipole moment surfaces are used in both cases. 95 energy levels with J = 1 …
New And Improved Infra-Red Absorption Cross Sections And Ace-Fts Retrievals Of Carbon Tetrachloride (Ccl4), Jeremy J. Harrison, Christopher D. Boone, Peter F. Bernath
New And Improved Infra-Red Absorption Cross Sections And Ace-Fts Retrievals Of Carbon Tetrachloride (Ccl4), Jeremy J. Harrison, Christopher D. Boone, Peter F. Bernath
Chemistry & Biochemistry Faculty Publications
Carbon tetrachloride (CCl4) is one of the species regulated by the Montreal Protocol on account of its ability to deplete stratospheric ozone. As such, the inconsistency between observations of its abundance and estimated sources and sinks is an important problem requiring urgent attention (Carpenter et al., 2014) [5]. Satellite remote-sensing has a role to play, particularly limb sounders which can provide vertical profiles into the stratosphere and therefore validate stratospheric loss rates in atmospheric models. This work is in two parts. The first describes new and improved high-resolution infra-red absorption cross sections of carbon tetrachloride/dry synthetic air over …
The Hitran2016 Molecular Spectroscopic Database, I. E. Gordon, L. S. Rothman, C. Hill, R. V. Kochanov, Y. Tan, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance
The Hitran2016 Molecular Spectroscopic Database, I. E. Gordon, L. S. Rothman, C. Hill, R. V. Kochanov, Y. Tan, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance
Chemistry & Biochemistry Faculty Publications
This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional …
Study Of Infrared Emission Spectroscopy For The B 1Δg- A 1Πu And B ′1Σg +- A 1Πu Systems Of C2, Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang
Study Of Infrared Emission Spectroscopy For The B 1Δg- A 1Πu And B ′1Σg +- A 1Πu Systems Of C2, Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang
Chemistry & Biochemistry Faculty Publications
Thirteen bands for the B1Δg-A1Πu system and eleven bands for the B′1Σg +-A1Πu system of C2 were identified in the Fourier transform infrared emission spectra of hydrocarbon discharges. The B′1Σg + v = 4 and the B1Δg v = 6, 7, and 8 vibrational levels involved in nine bands were studied for the first time. A direct global analysis with Dunham parameters was carried out satisfactorily for the B1Δg-A1Πu system except for a …
Uv Light-Induced Aggregation Of Titania Submicron Particles, Can Zhou, Yashar Bashirzadeh, Timothy A. Bernadowsky Jr., Xiaoyu Zhang
Uv Light-Induced Aggregation Of Titania Submicron Particles, Can Zhou, Yashar Bashirzadeh, Timothy A. Bernadowsky Jr., Xiaoyu Zhang
Mechanical & Aerospace Engineering Faculty Publications
In this study, aggregation of TiO2 (rutile and anatase) submicron particles in deionized (DI) water under ultra-violet (UV) light irradiation was investigated. While no aggregation was observed in the dark, rutile and anatase submicron particles started aggregating upon application of UV light and ceased aggregation in about 2 and 8.4 h, respectively. It has been demonstrated that UV light directly mitigated the particle mobility of TiO2, resulting in a neutralization effect of the Zeta potential. It was also observed that rutile particles aggregated much faster than anatase particles under UV radiation, indicating that the Zeta potential of …
Water Vapour Variability In The High-Latitude Upper Troposphere- Part 2: Impact Of Volcanic Eruptions, Christopher E. Sioris, Jason Zou, C. Thomas Mcelroy, Chris D. Boone, Patrick E. Sheese, Peter F. Bernath
Water Vapour Variability In The High-Latitude Upper Troposphere- Part 2: Impact Of Volcanic Eruptions, Christopher E. Sioris, Jason Zou, C. Thomas Mcelroy, Chris D. Boone, Patrick E. Sheese, Peter F. Bernath
Chemistry & Biochemistry Faculty Publications
The impact of volcanic eruptions on water vapour in the high-latitude upper troposphere is studied using deseasonalized time series based on observations by the Atmospheric Chemistry Experiment (ACE) water vapour sensors, namely MAESTRO (Measurements of Aerosol Extinction in the Stratosphere and Troposphere Retrieved by Occultation) and the Fourier Transform Spectrometer (ACE-FTS). The two eruptions with the greatest impact on the high-latitude upper troposphere during the time frame of this satellitebased remote sensing mission are chosen. The Puyehue-Cordón Caulle volcanic eruption in June 2011 was the most explosive in the past 24 years and is shown to be able to account …
Validation Of Ace-Fts Version 3.5 Noy Species Profiles Using Correlative Satellite Measurements, Patrick E. Sheese, Kaley A. Walker, Chris D. Boone, Chris A. Mclinden, Peter F. Bernath, Adam E. Bourassa, John P. Burrows, Doug A. Degenstein, Bernd Funke, Didier Fussen
Validation Of Ace-Fts Version 3.5 Noy Species Profiles Using Correlative Satellite Measurements, Patrick E. Sheese, Kaley A. Walker, Chris D. Boone, Chris A. Mclinden, Peter F. Bernath, Adam E. Bourassa, John P. Burrows, Doug A. Degenstein, Bernd Funke, Didier Fussen
Chemistry & Biochemistry Faculty Publications
The ACE-FTS (Atmospheric Chemistry Experiment - Fourier Transform Spectrometer) instrument on the Canadian SCISAT satellite, which has been in operation for over 12 years, has the capability of deriving stratospheric profiles of many of the NOy (N + NO + NO2 + NO3 + 2 x N2O5 + HNO3 + HNO4 + ClONO2 + BrONO2) species. Version 2.2 of ACE-FTS NO, NO2, HNO3, N2O5, and ClONO2 has previously been validated, and this study compares the most recent version (v3.5) of …
Mipas Imk/Iaa Cfc-11 (Ccl3f) And Cfc-12 (Ccl2f2) Measurements: Accuracy, Precision And Long-Term Stability, E. Eckert, A. Laeng, S. Lossow, S. Kellmann, G. Stiller, T. Von Clarmann, N. Glatthor, M. Hopfner, M. Kiefer, H. Oelhaf, P. F. Bernath
Mipas Imk/Iaa Cfc-11 (Ccl3f) And Cfc-12 (Ccl2f2) Measurements: Accuracy, Precision And Long-Term Stability, E. Eckert, A. Laeng, S. Lossow, S. Kellmann, G. Stiller, T. Von Clarmann, N. Glatthor, M. Hopfner, M. Kiefer, H. Oelhaf, P. F. Bernath
Chemistry & Biochemistry Faculty Publications
Profiles of CFC-11 (CCl3F) and CFC-12 (CCl2F2) of the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) aboard the European satellite Envisat have been retrieved from versions MIPAS/4.61 to MI-PAS/4.62 and MIPAS/5.02 to MIPAS/5.06 level-1b data using the scientific level-2 processor run by Karlsruhe Institute of Technology (KIT), Institute of Meteorology and Climate Research (IMK) and Consejo Superior de Investigaciones Cientificas (CSIC), Instituto de Astrofisica de Andalucia (IAA). These profiles have been compared to measurements taken by the balloon-borne cryosampler, Mark IV (MkIV) and MIPAS-Balloon (MIPAS-B), the airborne MIPAS-STRatospheric aircraft (MIPAS-STR), the satellite-borne Atmospheric Chemistry …
Energy-Efficient Computational Chemistry: Comparison Of X86 And Arm Systems, Kristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal, Sarom S. Leang, Masha Sosonkina, Alistair P. Rendell, Mark S. Gordon
Energy-Efficient Computational Chemistry: Comparison Of X86 And Arm Systems, Kristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal, Sarom S. Leang, Masha Sosonkina, Alistair P. Rendell, Mark S. Gordon
Computational Modeling & Simulation Engineering Faculty Publications
The computational efficiency and energy-to-solution of several applications using the GAMESS quantum chemistry suite of codes is evaluated for 32-bit and 64-bit ARM-based computers, and compared to an x86 machine. The x86 system completes all benchmark computations more quickly than either ARM system and is the best choice to minimize time to solution. The ARM64 and ARM32 computational performances are similar to each other for Hartree-Fock and density functional theory energy calculations. However, for memory-intensive second-order perturbation theory energy and gradient computations the lower ARM32 read/write memory bandwidth results in computation times as much as 86% longer than on the …
Simultaneous Analysis Of The Ballik-Ramsay And Phillips Systems Of C2 And Observation Of Forbidden Transitions Between Singlet And Triplet States, Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang
Simultaneous Analysis Of The Ballik-Ramsay And Phillips Systems Of C2 And Observation Of Forbidden Transitions Between Singlet And Triplet States, Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang
Chemistry & Biochemistry Faculty Publications
6229 lines of the Ballik-Ramsay system (b3Σg--a3Πu) and the Phillips system (A1Πu-X1Σg+) of C2 up to v = 8 and J = 76, which were taken from the literature or assigned in the present work, were analyzed simultaneously by least-squares fitting with 82 Dunham-like molecular parameters and spin-orbit interaction constants between the b3Σg- and X1Σg+ states with a standard deviation of 0.0037 cm-1 for the whole data set. As a …
Note: Improved Line Strengths Of Rovibrational And Rotational Transitions Within The X3Σ⁻ Ground State Of Nh, James S.A. Brooke, Peter F. Bernath, Colin M. Western
Note: Improved Line Strengths Of Rovibrational And Rotational Transitions Within The X3Σ⁻ Ground State Of Nh, James S.A. Brooke, Peter F. Bernath, Colin M. Western
Chemistry & Biochemistry Faculty Publications
Recently, a line list including positions and transition strengths was published for the NH X3Σ− rovibrational and rotational transitions. The calculation of the transition strengths requires a conversion of transition matrix elements from Hund’s case (b) to (a). The method of this conversion has recently been improved during other work on the OH X2Π rovibrational transitions, by removing an approximation that was present previously. The adjusted method has been applied to the NH line list, resulting in more accurate transition strengths. An updated line list is presented that contains all possible transitions with v′ and …
Proton-Electrostatic Localization: Explaining The Bioenergetic Conundrum In Alkalophilic Bacteria, James Weifu Lee
Proton-Electrostatic Localization: Explaining The Bioenergetic Conundrum In Alkalophilic Bacteria, James Weifu Lee
Chemistry & Biochemistry Faculty Publications
The decades-longstanding energetic conundrum of alkalophilic bacteria as to how they are able to synthesize ATP has now, for the first time, been clearly solved using the proton-electrostatics localization hypothesis. This is a major breakthrough advance in understanding proton-coupling bioenergetics over the Nobel-prize work of Peter Mitchell’s chemiosmotic theory. The widespread textbook Mitchellian proton motive force (pmf) equation has now been significantly revised. Use of the newly derived equation results in an overall pmf value (215~233 mV) that is more than 4 times larger than that (44.3 mV) calculated from the Mitchellian equation for the alkalophilic bacteria growing at pH …
Wavelength Dependent Specific Plasmon Resonance Coupling Of Single Silver Nanoparticles With Egfp, Kerry J. Lee, Tao Huang, Prakash D. Nallathamby
Wavelength Dependent Specific Plasmon Resonance Coupling Of Single Silver Nanoparticles With Egfp, Kerry J. Lee, Tao Huang, Prakash D. Nallathamby
Chemistry & Biochemistry Faculty Publications
Noble metal nanoparticles (NPs) possess unique plasmonic properties, enabling them to serve as sub-diffraction light sources and nano-antennae for a wide range of applications. Here we report the specific interaction of single Ag NPs with single EGFP molecules and a high dependence of their interaction upon localized-surface-plasmon-resonance (LSPR) spectra of single Ag NPs and EGFP. The LSPR spectra of single red Ag NPs show a stunning 60 nm blue-shift during their incubation with EGFP, whereas they remain unchanged during their incubation with bovine serum albumin (BSA). Interestingly, the peak wavelengths of the LSPR spectra of green and blue Ag NPs …
Enhancing The Insulation Of Wide-Range Spectrum In The Pva/N Thin Film By Doping Zno Nanowires, Yu-Chen Lin, Ching-Hsiang Vhen, Liang-Yih Chen, Shih-Chieh Hsu, Shizhi Qian
Enhancing The Insulation Of Wide-Range Spectrum In The Pva/N Thin Film By Doping Zno Nanowires, Yu-Chen Lin, Ching-Hsiang Vhen, Liang-Yih Chen, Shih-Chieh Hsu, Shizhi Qian
Mechanical & Aerospace Engineering Faculty Publications
In this study, polyvinyl alcohol/nitrogen (PVA/N) hybrid thin films doped with sharp-sword ZnO nanowires with insulating effect and wide-range spectrum are demonstrated for the first time. PVA/N doped ZnO nanocomposites were developed by blending PVA and N-doped ZnO nanowires in water at room temperature. Measurements from the field emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), Raman, and photoluminescence emission (PL) spectra of the products show that nitrogen is successfully doped into the ZnO wurtzite crystal lattice. In addition, the refractive index of PVA/N doped ZnO hybrid thin films can be controlled by varying the doped ZnO nanowires under different …
Retrieval Of Carbon Dioxide Vertical Profiles From Solar Occultation Observations And Associated Error Budgets For Ace-Fts And Cass-Fts, C. E. Sioris, C. D. Boone, R. Nassar, K. J. Sutton, I. E. Gordon, K. A. Walker, P. F. Bernath
Retrieval Of Carbon Dioxide Vertical Profiles From Solar Occultation Observations And Associated Error Budgets For Ace-Fts And Cass-Fts, C. E. Sioris, C. D. Boone, R. Nassar, K. J. Sutton, I. E. Gordon, K. A. Walker, P. F. Bernath
Chemistry & Biochemistry Faculty Publications
An algorithm is developed to retrieve the vertical profile of carbon dioxide in the 5 to 25 km altitude range using mid-infrared solar occultation spectra from the main instrument of the ACE (Atmospheric Chemistry Experiment) mission, namely the Fourier transform spectrometer (FTS). The main challenge is to find an atmospheric phenomenon which can be used for accurate tangent height determination in the lower atmosphere, where the tangent heights (THs) calculated from geometric and timing information are not of sufficient accuracy. Error budgets for the retrieval of CO2 from ACE-FTS and the FTS on a potential follow-on mission named CASS …
Beam-Energy Dependence Of Charge Separation Along The Magnetic Field In Au + Au Collisions At Rhic, L. Adamczyk, J. K. Adkins, G. Agakishiev, M. M. Aggarwal, Z. Ahammed, I. Alekseev, J. Alford, C. D. Anson, A. Aparin, D. Arkhipkin, E. C. Aschenauer, G. S. Averichev, A. Banerjee, D. R. Beavis, R. Bellwied, A. Bhasin, A. K. Bhati, P. Bhattarai, H. Bichsel, M. Zyzak, Et Al., Star Collaboration
Beam-Energy Dependence Of Charge Separation Along The Magnetic Field In Au + Au Collisions At Rhic, L. Adamczyk, J. K. Adkins, G. Agakishiev, M. M. Aggarwal, Z. Ahammed, I. Alekseev, J. Alford, C. D. Anson, A. Aparin, D. Arkhipkin, E. C. Aschenauer, G. S. Averichev, A. Banerjee, D. R. Beavis, R. Bellwied, A. Bhasin, A. K. Bhati, P. Bhattarai, H. Bichsel, M. Zyzak, Et Al., Star Collaboration
Physics Faculty Publications
Local parity-odd domains are theorized to form inside a quark-gluon plasma which has been produced in high-energy heavy-ion collisions. The local parity-odd domains manifest themselves as charge separation along the magnetic field axis via the chiral magnetic effect. The experimental observation of charge separation has previously been reported for heavy-ion collisions at the top RHIC energies. In this Letter, we present the results of the beam-energy dependence of the charge correlations in Au+Au collisions at midrapidity for center-of-mass energies of 7.7, 11.5, 19.6, 27, 39, and 62.4 GeV from the STAR experiment. After background subtraction, the signal gradually reduces with …
Validation Of Mipas Imk/Iaa V5r_O3_224 Ozone Profiles, A. Laeng, U. Grabowski, T. Von Clarmann, G. Stiller, N. Glatthor, M. Höpfner, S. Kellmann, M. Kiefer, A. Linden, S. Lossow, P. F. Bernath
Validation Of Mipas Imk/Iaa V5r_O3_224 Ozone Profiles, A. Laeng, U. Grabowski, T. Von Clarmann, G. Stiller, N. Glatthor, M. Höpfner, S. Kellmann, M. Kiefer, A. Linden, S. Lossow, P. F. Bernath
Chemistry & Biochemistry Faculty Publications
We present the results of an extensive validation program of the most recent version of ozone vertical profiles retrieved with the IMK/IAA (Institute for Meteorology and Climate Research/Instituto de Astrofisica de Andalucia) MIPAS (Michelson Interferometer for Passive Atmospheric Sounding) research level 2 processor from version 5 spectral level 1 data. The time period covered corresponds to the reduced spectral resolution period of the MIPAS instrument, i.e., January 2005-April 2012. The comparison with satellite instruments includes all post-2005 satellite limb and occultation sensors that have measured the vertical profiles of tropospheric and stratospheric ozone: ACE-FTS, GOMOS, HALOE, HIRDLS, MLS, OSIRIS, POAM, …
Middle Atmospheric Changes Caused By The January And March 2012 Solar Proton Events, C. H. Jackman, C. E. Randall, V. L. Harvey, S. Wang, E. L. Fleming, M. López-Puertas, B. Funke, P. F. Bernath
Middle Atmospheric Changes Caused By The January And March 2012 Solar Proton Events, C. H. Jackman, C. E. Randall, V. L. Harvey, S. Wang, E. L. Fleming, M. López-Puertas, B. Funke, P. F. Bernath
Chemistry & Biochemistry Faculty Publications
The recent 23-30 January and 7-11 March 2012 solar proton event (SPE) periods were substantial and caused significant impacts on the middle atmosphere. These were the two largest SPE periods of solar cycle 24 so far. The highly energetic solar protons produced considerable ionization of the neutral atmosphere as well as HOx (H, OH, HO2) and NOx (N, NO, NO2). We compute a NOx production of 1.9 and 2.1 Gigamoles due to these SPE periods in January and March 2012, respectively, which places these SPE periods among the 12 largest in the past 50 yr. Aura Microwave Limb Sounder (MLS) …
Drift Corrected Trends And Periodic Variations In Mipas Imk/Iaa Ozone Measurements, E. Eckert, T. Von Clarmann, M. Kiefer, G. P. Stiller, S. Lossow, N. Glatthor, D. A. Degenstein, L. Froidevaux, S. Godin-Beekmann, T. Leblanc, S. Mcdermid, M. Pastel, W. Steinbrcht, D.P.J. Swart, K. A. Walker, P. F. Bernath
Drift Corrected Trends And Periodic Variations In Mipas Imk/Iaa Ozone Measurements, E. Eckert, T. Von Clarmann, M. Kiefer, G. P. Stiller, S. Lossow, N. Glatthor, D. A. Degenstein, L. Froidevaux, S. Godin-Beekmann, T. Leblanc, S. Mcdermid, M. Pastel, W. Steinbrcht, D.P.J. Swart, K. A. Walker, P. F. Bernath
Chemistry & Biochemistry Faculty Publications
Drifts, trends and periodic variations were calculated from monthly zonally averaged ozone profiles. The ozone profiles were derived from level-1b data of the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) by means of the scientific level-2 processor run by the Karlsruhe Institute of Technology (KIT), Institute for Meteorology and Climate Research (IMK). All trend and drift analyses were performed using a multilinear parametric trend model which includes a linear term, several harmonics with period lengths from 3 to 24 months and the quasi-biennial oscillation (QBO). Drifts at 2-sigma significance level were mainly negative for ozone relative to Aura MLS and …
Spectrometric Monitoring Of Atmospheric Carbon Tetrafluoride (Cf4) Above The Jungfraujoch Station Since 1989: Evidence Of Continued Increase But At A Slowing Rate, E. Mahieu, R. Zander, G. C. Toon, M. K. Vollmer, S. Reimann, J. Muhle, W. Bader, B. Bovy, B. Lejune, C. Servais, P. F. Bernath
Spectrometric Monitoring Of Atmospheric Carbon Tetrafluoride (Cf4) Above The Jungfraujoch Station Since 1989: Evidence Of Continued Increase But At A Slowing Rate, E. Mahieu, R. Zander, G. C. Toon, M. K. Vollmer, S. Reimann, J. Muhle, W. Bader, B. Bovy, B. Lejune, C. Servais, P. F. Bernath
Chemistry & Biochemistry Faculty Publications
The long-term evolution of the vertical column abundance of carbon tetrafluoride (CF4) above the high-altitude Jungfraujoch station (Swiss Alps, 46.5 ° N, 8.0 ° E, 3580 ma.s.l.) has been derived from the spectrometric analysis of Fourier transform infrared solar spectra recorded at that site between 1989 and 2012. The investigation is based on a multi-microwindow approach, two encompassing pairs of absorption lines belonging to the R-branch of the strong ν3 band of CF4 centered at 1283 cm-1, and two additional ones to optimally account for weak but overlapping HNO3 interferences. The analysis reveals …