Article
Energy & Fuels
Olivia K. Bojan, Maria Irianni-Renno, Andrea J. Hanson, Huan Chen, Robert B. Young, Susan K. De Long, Thomas Borch, Thomas C. Sale, Amy M. McKenna, Jens Blotevogel
Summary: The late stage of petroleum hydrocarbon releases to the subsurface is a concept that is still largely unexplored. This study found differences in the biodegradation processes between transmissive aquifer zones with little remaining petroleum liquids and low-permeability zones, with unexpected findings of higher oxygenation in the metabolites from the anoxic low-k zone.
Article
Chemistry, Physical
Yanbo Li, Weiye Chen, Long Zhu, Huanhuan Wang, Jiwen Guan, Xiaobin Shan, Fuyi Liu, Zhandong Wang
Summary: The study focused on the photoionization and dissociation processes of BVOC MBO232, demonstrating a rare CH3 migration towards the cation. This phenomenon was explained through quantum chemistry calculations and molecular orbital analysis.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Analytical
Yongdi He, Jinou Song, Yuan Zhuang, Jiuzhong Yang, Zhongwei Meng, Qiang Xu
Summary: In this study, the pyrolysis of 1-nitropropane was investigated using synchrotron vacuum ultraviolet photoionization and molecular-beam mass spectrometry. Various species and reaction pathways were identified, providing valuable information for further quantum mechanical calculations and a better understanding of the chemistry involved in 1-NP pyrolysis.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2021)
Article
Chemistry, Analytical
Yongdi He, Jinou Song, Yuan Zhuang, Liang Qiu, Jiuzhong Yang, Qiang Xu
Summary: An experimental study on the pyrolysis of 2-nitropropane was conducted at low pressure, detecting various pyrolysis species and nitrogenous intermediates using VUV photoionization and MBMS techniques. The findings were used to discuss the pyrolysis pathways of 2-NP.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2021)
Article
Thermodynamics
Jiabin Huang, Can Huang, Qifeng Hou, Mengqi Wu, Xiaoqing Wu, Yaogang Zhang, Guangjun Tian, Feng Zhang
Summary: In this study, the dissociative photoionization mechanism of KHP was investigated using quantum chemical calculations and experimental comparisons. The findings reveal potential biases in the collection of KHP signals and provide valuable insights for improving the quantification of KHP in analysis methods.
COMBUSTION AND FLAME
(2023)
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
Biochemical Research Methods
Joon-Yong Lee, Aivett Bilbao, Christopher R. Conant, Kent J. Bloodsworth, Daniel J. Orton, Mowei Zhou, Jesse W. Wilson, Xueyun Zheng, Ian K. Webb, Ailin Li, Kim K. Hixson, John C. Fjeldsted, Yehia M. Ibrahim, Samuel H. Payne, Christer Jansson, Richard D. Smith, Thomas O. Metz
Summary: AutoCCS is an open-source software for rapid determination of CCS values from IMS-MS measurements, demonstrating accuracy and reproducibility for standard and unknown analyte ions under various conditions.
Article
Biochemistry & Molecular Biology
Hao Yue, Cuihong Zhang, Xiaoxiao Lin, Zuoying Wen, Weijun Zhang, Sabah Mostafa, Pei-Ling Luo, Zihao Zhang, Patrick Hemberger, Christa Fittschen, Xiaofeng Tang
Summary: In this study, the self-reaction of ethyl peroxy radicals was comprehensively investigated using vacuum ultraviolet photoionization mass spectrometry and theoretical calculations. The dimeric product as well as other products formed from the self-reaction were observed and confirmed. The study provides a direct measurement of the elusive dimeric product ROOR and demonstrates its non-negligible branching ratio.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Analytical
Sanaz C. Habibi, Gabe Nagy
Summary: In recent years, ion mobility spectrometry-mass spectrometry (IMS-MS) has advanced omics-based research with high-resolution platforms, but most separations have been qualitative. The rotational averaged ion neutral collision cross section (CCS) is a quantitative metric for characterizing biomolecules in IMS-MS. Determining CCS in multipass IMS systems has been challenging due to a lack of methods for calculating CCS and the difficulty of requiring identical passes for calibrants and unknown compounds. This study presents a method using average ion velocities to calculate CCS values in cyclic IMS-MS separations, demonstrating good agreement with previous literature and potential applicability to other IMS-MS platforms.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Zuoying Wen, Hao Yue, Yang Zhang, Xiaoxiao Lin, Ziji Ma, Weijun Zhang, Zhandong Wang, Cuihong Zhang, Christa Fittschen, Xiaofeng Tang
Summary: In this study, the self-reaction of C2H5O2 and its cross-reaction with HO2 were investigated using VUV photoionization mass spectrometry. The ionization energies of C2H5O and C2H5OOH were determined, and the Franck-Condon factors were calculated. Kinetic experiments were performed to confirm the products' assignment and provide a detailed reaction mechanism.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Analytical
Haosong Zhang, Mingdu Luo, Hongmiao Wang, Fandong Ren, Yandong Yin, Zheng-Jiang Zhu
Summary: The development of IM-MS has revolutionized the analysis of small molecules. The curation of comprehensive CCS databases plays a pivotal role in the successful application of IM-MS. AllCCS2, an enhanced version, achieved exceptional prediction accuracy and compatibility with different instrument platforms.
ANALYTICAL CHEMISTRY
(2023)
Review
Biochemistry & Molecular Biology
Xiaohang Li, Hongda Wang, Meiting Jiang, Mengxiang Ding, Xiaoyan Xu, Bei Xu, Yadan Zou, Yuetong Yu, Wenzhi Yang
Summary: Ion mobility-mass spectrometry (IM-MS) is a powerful separation technique that enhances the separation and characterization of complex components. The integration of machine learning (ML) with IM-MS overcomes the lack of reference standards and helps in rapid, comprehensive, and accurate characterization of chemical components.
Article
Chemistry, Analytical
Beirong Zhang, Hang Gao, Zhou Gong, Lili Zhao, Bowen Zhong, Zhigang Sui, Zhen Liang, Yukui Zhang, Qun Zhao, Lihua Zhang
Summary: Chemical cross-linking coupled with mass spectrometry (XL-MS) is a crucial technique for the structural analysis of protein complexes. Photo-cross-linking, although heterogenous, is valuable for this analysis. In this study, a photo-cross-linking method using alkynyl-succinimidyl-diazirine (ASD) was demonstrated to enhance structure elucidation for proteins with less lysine and high flexibility. Additionally, enrichment approaches improved cross-link identification coverage. This method can be used for membrane proteome-wide complex analysis and significantly improves XL-MS in functional structure analysis.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Santosh K. Singh, Ralf Kaiser
Summary: This Feature Article highlights the dissociation mechanisms of condensed phase nitromethane, emphasizing isomerization, decomposition, and molecular mass growth pathways, as well as non-equilibrium decomposition channels involving radical species. Benchmark studies on nitromethane system are beneficial for predicting the decomposition mechanisms of real explosives.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Analytical
Virginia K. James, James D. Sanders, Konstantin Aizikov, Kyle L. Fort, Dmitry Grinfeld, Alexander Makarov, Jennifer S. Brodbelt
Summary: The measurement of collision cross sections (CCS, sigma) provides additional information about ion sizes and conformations. In this study, we develop a modified hard collision model to determine CCSs as a function of collision energy in an Orbitrap mass analyzer. Our goal is to increase the upper mass limit of CCS measurement for native-like proteins and investigate unfolding and disassembly of protein complexes.
ANALYTICAL CHEMISTRY
(2023)
Article
Energy & Fuels
Yuwen Deng, Zijian Sun, Wenhao Yuan, Jiuzhong Yang, Zhongyue Zhou, Fei Qi
Summary: The oxidation of CH4/C2H4/NH3/NO/NO2 gas mixtures was studied to explore the homogeneous chemistry of exhaust gas from lean-operated natural gas engines. Experimental results show that the addition of CH4/C2H4 significantly affects the NO concentrations and may promote DeNO(x) reactions. A detailed kinetic model was developed to explain these phenomena.
FRONTIERS IN ENERGY RESEARCH
(2022)
Article
Engineering, Aerospace
Guoqing Wang, Liangliang Xu, Lei Li, Xunchen Liu, Fei Qi, Thibault F. Guiberti, William L. Roberts
Summary: The thermoacoustic instabilities of external-and self-excited premixed swirling flames under different injector sizes are experimentally studied. High-speed CH* chemiluminescence, formaldehyde laser-induced fluorescence, and particle image velocimetry are used to measure the dynamic characteristics of the flame surface and flow field. The results show that reducing the size of the injector changes the stability of the thermoacoustic system, reducing the phase delay and enhancing the response amplitude. The phase variation caused by changing injector size is found to be the main reason for the induced thermoacoustic instability.
AEROSPACE SCIENCE AND TECHNOLOGY
(2022)
Article
Thermodynamics
Yifan Yang, Haodong Zhang, Xi Xia, Peng Zhang, Fei Qi
Summary: This paper investigates the formation conditions and onset mechanism of the blue whirl. Experimental studies are conducted using a forced-ventilation fire whirl apparatus. The results show that a stable blue whirl can be formed when the circulation exceeds a threshold value of about 0.07 m2/s. The study also proposes a new swirl number, S P , which accurately predicts the emergence of the recirculation zone and supports the proposed vortex breakdown mechanism for the blue whirl onset.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Engineering, Electrical & Electronic
Lijun He, Boyang Zhao, Kang Ma, Chengyun He, Zhiyang Xie, Xing Long, Chaopeng Zhang, Liang She, Fei Qi, Nan Zhang
Summary: This study investigates the DC and RF performances of multi-fingered AlGaN/GaN through simulation, comparing them with the traditional T-gate HEMT. The use of multi-finger gate technology reduces parasitic capacitance and transit time, leading to an increase in F-T and F-max. Based on the conventional AlGaN/GaN HEMT devices, a two-finger gate InAlN/GaN HEMT device is designed, which has a larger output current at high frequency due to the matching lattice of InAlN and GaN. The proposed InAlN/GaN HEMT achieves peak F-T and F-max of 239.5 GHz and 331.5 GHz, respectively.
INTERNATIONAL JOURNAL OF ELECTRONICS
(2023)
Article
Chemistry, Physical
Xinghua Liu, Cunhao Cui, Haoran Liu, Linyu Zhu, Wenhao Yuan, Yanan Zhu, Zhongyue Zhou, Fei Qi
Summary: The thermal-catalytic conversion and amination of lignin over zeolites is a promising method to produce aromatic amines, but the exact mechanism of this process is still unclear. In this study, the TCCA mechanism of guaiacol with ammonia over HZSM-5 was investigated, and various products including amines, pyrroles, and pyridines were identified. The formation of methylamine and aminophenol was attributed to the strong adsorption of ammonia on the active site of HZSM-5, while aniline was the major product above 400 degrees C, produced through reactions among radical intermediates and molecules. The formation of pyrroles and pyridines was proposed to be mainly through hydroamination. The maximum yield of aniline was achieved at 650 degrees C.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Thermodynamics
Meirong Zeng, Yuwen Deng, Zaili Xiong, Jijun Guo, Zhongyue Zhou, Jiuzhong Yang, Wenhao Yuan, Fei Qi
Summary: This study aims to investigate the speciation pool and develop a predictable kinetic model for the low temperature oxidation of RP-3 kerosene. Through experiments and modeling, it is found that the negative temperature coefficient behavior of RP-3 is dominated by the reactions of n-alkane, which leads to the production of active OH radicals. This study significantly enhances the understanding of the low temperature oxidation process of RP-3 kerosene.
COMBUSTION AND FLAME
(2023)
Article
Mechanics
Chi Zhang, Chao Tao, Heng Song, Xiao Han, Lei Li, Xunchen Liu, Fei Qi
Summary: This study investigates the effect of central vortex core (CVC) on the flow and flame in a centrally staged swirl spray combustor. It is found that the CVC structure exists in an extended strip area of strong vorticity near the centerline of the combustor. The motion of CVC is mainly swing, followed by precessing.
Letter
Engineering, Multidisciplinary
JianFeng Ouyang, MingMing Gu, ShaoJie Wang, CunHao Cui, XiaoMing Shi, KaiYu Hou, ZhongYue Zhou, Fei Qi
SCIENCE CHINA-TECHNOLOGICAL SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Fei Qi, Yu Wang, Junyuan Xu, Xiang Wang, Junjie Wang, Haiquan Shan, Minzhang Li, Jiaju Xu
Summary: Recent progress in the construction of metal phthalocyanines has led to the development of nanocomposites based on tetranitro-substituted cobalt phthalocyanine and reduced graphene oxide for energy storage applications. The resulting Co(NO2)4Pc-rGO electrode exhibited a maximum specific capacitance of 150.22 F g-1, which is significantly higher than the individual materials. The electrode also demonstrated excellent cycling stability, making it a promising electrode material for next-generation supercapacitors.
Article
Energy & Fuels
Meirong Zeng, Jigang Gao, Zhongyue Zhou, Lili Ye, Jiuzhong Yang, Wenhao Yuan, Fei Qi
Summary: This study focuses on the low temperature oxidation kinetics of n-alkylbenzenes, particularly the intermediates and reactions that control reactivity. Through experiments and theoretical calculations, potential compositions and structures of key intermediates were identified and categorized. It was found that hydroperoxides play a dominant role in driving the low temperature oxidation reactivity by generating active OH radicals. These findings extend the conceptual reaction schemes proposed in alkanes to the oxidation of n-alkylbenzenes.
Article
Chemistry, Physical
Peiqi Liu, Wanyun Shao, Zhen Yang, Jiuzhong Yang, Liangyuan Jia, Yang Pan, Zhongyue Zhou, Yingquan Chen, Fei Qi
Summary: Through the combination of a low-pressure reactor and an in situ synchrotron vacuum ultraviolet photoionization molecular beam mass spectrometer (SVUV-PI-MBMS), important reactive intermediates can be detected and characterized, and the dynamics of volatile formation can also be studied. The catalytic pyrolysis of furanic compounds over HZSM-5 revealed the production of reactive intermediates such as formaldehyde and acetaldehyde, which were found to be mainly produced through side-chain cracking on the external surface of the zeolite. Reactive methylcyclopenadienes (MCPDs) were also formed and further converted to methylbenzenes (MBs) via ring-expansion.
Article
Chemistry, Physical
Xinghua Liu, Cunhao Cui, Haoran Liu, Linyu Zhu, Wenhao Yuan, Yanan Zhu, Zhongyue Zhou, Fei Qi
Summary: The TCCA mechanism of guaiacol with ammonia over HZSM-5 was investigated, and it was found that the formation of methylamine and aminophenol below 400°C is attributed to the strong adsorption of ammonia on the active site of HZSM-5, while aniline is the major product above 400°C coproduced with pyrroles and pyridines. The reactions among radical intermediates and molecules lead to poor aniline selectivity, and hydroamination is proposed as the main formation mechanism of pyrroles and pyridines. The maximum yield of aniline can be achieved at 650°C.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Physics, Atomic, Molecular & Chemical
Daniel D. Vallejo, Joseph L. Corstvet, Facundo M. Fernandez
Summary: Electrospray ionization (ESI) is a popular method for generating ions in mass spectrometry (MS). The use of triboelectric nanogenerators as power sources for ESI shows promise in improving the analytical capabilities. This review highlights the fundamentals of ESI driven by DC power supplies, the contrasting qualities to triboelectric nanogenerator power supplies, and its applications in forensics, metabolomics, and protein structure analysis.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Florian Kluibenschedl, Anna Ploner, Christina Meisenbichler, Robert Konrat, Thomas Mueller
Summary: Mass spectrometry imaging (MSI) is a powerful analytical technique for localizing chemicals on surfaces. A new interactive approach, called interactive mass spectrometry imaging (IMSI), has been developed using a pen-like ionization interface connected to a mass spectrometer. This approach allows for real-time tracking of the pen's motion on a surface to obtain chemical data. The IMSI method was successfully tested on inkjet-printed letters and mouse brain tissue samples.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Shubhangee S. Gaikwad, Saurabh D. Kalkate, Amruta A. Bankar, Amol S. Bansode
Summary: A stable high-performance thin layer chromatographic technique was developed and validated for estimating the content of Paracetamol and Prochlorperazine. The method was validated according to the International Conference on Harmonization requirements. The study also investigated the degradation products of the drugs.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Ioan Marginean
Summary: In this study, a coherent classification of electrospray axial regimes is provided based on non-linear fluid dynamics. This classification includes periodic, transient/chaotic, and stationary regimes, and emphasizes the importance of spray current measurements and electrospray characteristic curves in diagnosing the operation and transitions between these regimes. The effect of the electrospray operating regime on the mass spectrometer signal is also summarized.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Le Thao Anh Nguyen, Chris J. Bowen, Laura Burchill, Spencer J. Williams, Richard A. J. O'Hair
Summary: D-Cysteinolic acid (D-CA) is an important metabolite in the biosulfur cycle, while a structural isomer, (R)-3-amino-2-hydroxypropanesulfonate ((R)-AHPS), is less common. Through mass spectrometry and density-functional theory, this study reveals the fragmentation reactions of these two isomers and methods to distinguish them.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Frank J. Wensink, Deepak Pradeep, P. B. Armentrout, Joost M. Bakker
Summary: Methane and cyclopropane were reacted with Ru+ ions, and the resulting products were identified and characterized using mass spectrometry, IR action spectroscopy, and density functional theory calculations.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
