Review
Spectroscopy
Nicole Eyet, Shaun G. Ard, Nicholas S. Shuman, Albert A. Viggiano
Summary: From the 1960s onwards, flow tube apparatuses have been integral in studying ion-molecule kinetics, providing a wide range of chemical reactions involving cations, anions, and neutral reactants. This review focuses on the study of various oxygen allotropes, excluding ground state O-2 ((XSg-)-S-3), and instead examining reactions involving cations, anions, and metal chemi-ionization reactions with ground state atomic oxygen (O 3P), vibrationally excited molecular oxygen (O-2(v)), electronically excited molecular oxygen (O-2 (a???????(1)?(g))), and ozone (O-3). The review includes a historical overview of research spanning several decades, as well as recent work conducted by our group at the Air Force Research Laboratory.
MASS SPECTROMETRY REVIEWS
(2023)
Article
Physics, Fluids & Plasmas
J. P. Booth, A. Chatterjee, O. Guaitella, D. Lopaev, S. Zyryanov, A. Volynets, T. Rakhimova, D. Voloshin, A. Chukalovsky, Yu Mankelevich, V Guerra
Summary: This paper presents a detailed study on the density and kinetics of O-2(b(1)sigma(g) (+)) in pure O-2 gas. The density of O-2(b(1)sigma(g) (+)) was found to reach a maximum at around 2 Torr and increase with discharge current below this maximum, while decrease above it. The observations can be explained by the quenching process of O-2(b(1)sigma(g) (+)) by O(P-3) with a rate that strongly depends on gas temperature. The results are interpreted using a 1D self-consistent model of the O-2 discharge.
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Erwan Privat, Gregoire Guillon, Pascal Honvault
Summary: It is essential to conduct calculations with nonzero values of the angular momentum quantum number J in order to properly analyze the resonances and time delays of scattering lifetimes in the intermediate heavy ozone complex (50)O3*. The eigenlifetimes show a tendency to increase with J, reaching unusually large values for J = 30, indicating a dense forest of O3* species at higher energies. Conversely, at lower energies and with J=0, the O3* species appear sparse and isolated among overlapping resonances that are not long-lived enough to be considered genuine metastable states.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Yafen Chen, Yanchen Liu, Jingchao Zhang, He Zhu, Yang Ren, Wei Wang, Qi Zhang, Yang Zhang, Qunhui Yuan, Guo-Xing Chen, Leighanne C. Gallington, Kaikai Li, Xingjun Liu, Junwei Wu, Qi Liu, Yanan Chen
Summary: A new type of lithium-rich layered oxide with an O2/O3 hybrid structure has been designed, showing greatly improved voltage and capacity stability compared to pure O2 and O3-type LLOs. This novel approach has opened up a new way to reduce capacity and voltage decay in LLOs, promising for the development of high-energy-density LIBs.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Physical
Tzu-Jung Pan, Kelly A. Stephani
Summary: A rovibrationally state-specific collision model for the O2(Sigma g-3)+O(P3) system reveals different effects in dissociation and recombination reactions between various rovibrationally resolved models.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Mehmet Yasar
Summary: This study analyzed the response of an important charge transfer process in the upper ionosphere to a partial solar eclipse on March 29, 2006 over Kharkov city. The results showed that the eclipse had different effects on ionospheric loss terms at different heights and the impact was greater after the eclipse than before. The mechanisms induced by the eclipse, such as electric fields, neutral wind changes, lunar tides, atmospheric gravity waves, and diffusion, can continue to affect the ionosphere during and after the solar eclipse.
Article
Chemistry, Multidisciplinary
Xin He, Andrei Iliescu, Tzuhsiung Yang, Maxx Q. Arguilla, Tianyang Chen, Heather J. Kulik, Mircea Dinca
Summary: The article introduces a self-assembled tetramanganese cluster that can reversibly reduce O-2 by four electrons and facilitate the interconversion between molecular O-2 and metal-oxo species.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Weibo Hua, Suning Wang, Kai Wang, Alexander Missyul, Qiang Fu, Mariyam Susana Dewi Darma, Hang Li, Volodymyr Baran, Laijun Liu, Christian Kuebel, Joachim R. Binder, Michael Knapp, Helmut Ehrenberg, Sylvio Indris
Summary: Investigated an ion-exchange reaction between layered oxides and carbonate electrolyte at room temperature, resulting in novel cathode materials for lithium-ion batteries with good electrochemical performance for lithium ion accommodation.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Physical
Edouard Boivin, Robert A. House, Miguel A. Perez-Osorio, John-Joseph Marie, Urmimala Maitra, Gregory J. Rees, Peter G. Bruce
Summary: Redox processes involving O-2 formation and reduction were observed in compounds containing Mg2+ on the transition-metal layers (TML), similar to what occurs in compounds with Li+. However, there are differences in the behavior of the compounds during cycling. The re-appearance of the high-voltage plateau in P2-Na-0.(67)[Mn0.72Mg0.28]O-2 during the second charge is attributed to the partial reversibility of Mn and Mg migration and the local reformation of the honeycomb ordering.
Article
Chemistry, Physical
Kailei Cao, Hao Yang, Shuxing Bai, Yong Xu, Chengyong Yang, Yu Wu, Miao Xie, Tao Cheng, Qi Shao, Xiaoqing Huang
Summary: The study demonstrates the high efficiency of PdxPb nanorings as catalysts for direct H2O2 synthesis, with significantly increased yield and selectivity. This research also highlights the importance of catalyst surface modifications and control of Pd coordination environment for improved performance in heterogeneous catalysis.
Article
Physics, Fluids & Plasmas
Gaurav Nayak, Gaku Oinuma, Yuanfu Yue, Joao Santos Sousa, Peter J. Bruggeman
Summary: The study quantified the role of different gas mixtures in initiating reactions in water microdroplets through plasma interaction, aiming to effectively decompose organic pollutants in water. By analyzing the impact of various short-lived radicals on formate decomposition in droplets, the study revealed the importance of gas phase .OH flux and electron/ion-induced reactions in the process.
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2021)
Article
Energy & Fuels
Robert A. House, John-Joseph Marie, Miguel A. Perez-Osorio, Gregory J. Rees, Edouard Boivin, Peter G. Bruce
Summary: This study explores the mechanisms and impacts of oxygen redox in lithium-ion batteries, proposing a unified model to reduce instability caused by oxygen redox and provide strategies for achieving more reversible, high energy density cathodes.
Article
Chemistry, Physical
Robert Hellmann
Summary: New intermolecular potential energy surfaces (PESs) were developed for different electronic states of two rigid oxygen molecules. The calculated property values are in excellent agreement with experimental data, and new reference correlations based on the calculated values are proposed.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Environmental Sciences
Cui Li, Chen Xue, Weiwei Ouyang, Minghui Liu, Yingtao Sun, Hui Liu
Summary: In this study, the synergistic mechanism of functional microorganisms in the H2/O2 system for trichloroethene (TCE) degradation was investigated. The results showed that TCE degradation rate was significantly higher in the H2/O2 microcosm compared to other treatments. DNA-SIP technology identified various anaerobic and aerobic TCE metabolizers, as well as hydrogen-oxidizing bacteria (HOB). Methyloversatilis and SH-PL14 were found to utilize both H2 and O2 for growth and TCE metabolism.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Biotechnology & Applied Microbiology
Christoph Gruen, Jana Pfeifer, Gregor Liebsch, Eric Gottwald
Summary: Oxygen concentration is vital in (3D) cell culture, but the oxygen content in vitro is not comparable to the in vivo situation due to experimental conditions. Current measurement methods are limited to 2D cultures and lack accuracy in 3D cell culture. This paper presents a system using microthermoforming to generate oxygen-sensitive microcavity arrays for real-time oxygen measurement in the microenvironment of spheroid cultures.
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY
(2023)
Article
Chemistry, Physical
Lisa Monluc, Anatoliy A. Nikolayev, Iakov A. Medvedkov, Valeriy N. Azyazov, Alexander N. Morozov, Alexander M. Mebel
Summary: The reaction between ortho-benzyne and vinylacetylene predominantly proceeds by the biradical acetylenic mechanism under combustion conditions, forming naphthalene or naphthyl radicals, with the relative yields controlled by temperature and pressure.
Article
Biochemical Research Methods
Brendan C. Sweeny, Michael C. Heaven, Anton Lachowicz, Mark A. Johnson, Albert A. Viggiano, Nicholas S. Shuman, Shaun G. Ard
Summary: The kinetics of the reactions between SmOn+ (n = 0-2) and NdOn+ (n = 0-2) with O-3 were studied. The reaction of Nd+ with O-2 is rapid, and the efficiency of Nd(O+) in producing NdO2+ is about 40% of the capture limit. Similarly, the reaction of Sm+ with O-2 produces SmO+ at near the capture limit, but a significant fraction of the produced SmO+ exists in long-lived excited states. The observed results suggest that spin conservation plays a role in the production of excited states.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Physics, Fluids & Plasmas
A. P. Torbin, A. Demyanov, I. Kochetov, P. A. Mikheyev, A. M. Mebel
Summary: The effect of methane on ozone production in a dielectric barrier discharge (DBD) was studied, and it was found that methane addition significantly reduces ozone density. A DBD model was developed to simulate the process, and good agreement was observed between simulation and experiment.
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Joel R. Schmitz, Anh T. Le, Timothy C. Steimle, Arianna Rodriguez, Michael C. Heaven
Summary: This study extends the spectroscopic characterization of SmO in the 645-670 nm range, showing consistency with molecular emission features. Rotationally resolved excitation spectra, dispersed laser-induced fluorescence spectra, and fluorescence decay lifetimes are reported.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Jiande Han, Anh T. Le, Timothy C. Steimle, Michael C. Heaven
Summary: In this study, the permanent electric dipole moment values of four electronic states of UO were measured, showing that the ground state and the first electronically excited state are derived from different electronic configurations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Optics
A. K. Chernyshov, P. A. Mikheyev, N. I. Ufimtsev
Summary: Simultaneous measurements of pressure shift beta and broadening xi coefficients for 912.3 nm Ar and 703.2 nm Ne spectral lines were presented. These measurements are important for a newly proposed optically pumped rare gas laser.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Chemistry, Physical
Naman Jain, Abel Kalosi, Felix Nuesslein, Daniel Paul, Patrick Wilhelm, Shaun G. Ard, Manfred Grieser, Robert von Hahn, Michael C. Heaven, Evangelos Miliordos, Dominique Maffucci, Nicholas S. Shuman, Albert A. Viggiano, Andreas Wolf, Oldrich Novotny
Summary: The dissociative recombination of TiO+ ions with electrons has been experimentally investigated, revealing that the process is endothermic. This result improves the accuracy of energy balance and provides new dissociation energy values for TiO and TiO+.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Nicholas S. Shuman, Brendan C. Sweeny, Albert A. Viggiano, John M. C. Plane, Wuhu Feng, Anton Lachowicz, Michael C. Heaven, Shaun G. Ard
Summary: The room-temperature rate constants and product branching fractions of CaOn+ (n = 0-3) + O3 were measured using an experimental setup. The results showed that Ca+ + O3 produced CaO+ + O2 with a rate constant of 9 +/- 4 x 10-10 cm3 s-1, which is similar to the Langevin capture rate constant. The recommended rate constant was found to be 8 +/- 3 x 10-10 cm3 s-1. The reactions of CaO+ and CaO2+ with ozone were also investigated, and the results were supported by theoretical calculations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Joel R. Schmitz, Arianna Rodriguez, Michael C. Heaven
Summary: Chemi-ionization reactions, specifically M + O-* MO+ + e- (M = Nd or Sm), are being studied to manipulate the electron density in the ionosphere for wave propagation control. Experimental release of atomic Nd into the upper atmosphere led to the production of a cloud emitting green light when excited by solar radiation. The identification of NdO as the cause of this emission is uncertain due to a lack of requisite spectroscopic data in the blue-green spectral range.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Wilson T. Rawlins, Alan R. Hoskinson, Kristin L. Galbally-Kinney, Steven J. Davis, Jeffrey A. Hopwood, Jiande Han, Michael. C. Heaven
Summary: The optically pumped rare-gas metastable laser uses photoexcitation and collisional energy transfer to achieve high-intensity laser output. It can be used for a broad range of near-infrared transitions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Noah B. Jaffe, John F. Stanton, Michael C. Heaven
Summary: This study reports spectroscopic data for Be-3 and Be-4 obtained via anion photodetachment spectroscopy. The experimental results validate the computational models' predictions regarding the structures and electronic states of Be-3 and Be-4. These findings have important theoretical and experimental implications for further research.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Optics
Thomas D. Persinger, Jiande Han, Anh T. Le, Timothy C. Steimle, Michael C. Heaven
Summary: The polyatomic molecules YbOH and YbOCH3 have potential value for spectroscopic experiments exploring symmetry violation effects. Manipulating these molecules at ultracold temperatures is required for high precision measurements. Spectra of YbOD and YbOH were recorded to assign vibrational levels and confirm overlapping bands.
Article
Physics, Fluids & Plasmas
M. V. Zagidullin, P. A. Mikheyev
Summary: This study characterizes an atmospheric pressure nanosecond repetitively pulsed discharge (NRPD) through numerical simulation, which produces a large number density of metastable atoms in a mixture of helium and a heavier rare gas. The simulation results are compared with experimental data, and the influence of atmospheric impurities on the discharge is assessed.
PHYSICS OF PLASMAS
(2023)
Article
Optics
Thomas D. Persinger, Jiande Han, Anh T. Le, Timothy C. Steimle, Michael C. Heaven
Summary: YbF is a molecule that can be used to study charge-parity symmetry violations beyond the standard model. Cooling it to sub-milli-Kelvin temperatures is advantageous for studying these violations. In this study, the lowest energy states of YbF were observed using laser-induced fluorescence spectroscopy, and the accurate ionization energy of YbF was determined using a two-color photoionization technique.
Article
Chemistry, Physical
Long Zhao, Srinivas Doddipatla, Ralf I. Kaiser, Wenchao Lu, Oleg Kostko, Musahid Ahmed, Lotefa Binta Tuli, Alexander N. Morozov, A. Hasan Howlader, Stanislaw F. Wnuk, Alexander M. Mebel, Valeriy N. Azyazov, Rana K. Mohamedf, Felix R. Fischer
Summary: Studies have shown that corannulene can be synthesized in the gas phase under specific conditions, revealing critical reaction mechanisms for understanding the origin and evolution of the molecular universe.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)