Article
Chemistry, Multidisciplinary
Yu Chen, Guang-Yi Zhang, Chan Guo, Ping Lan, Martin G. Banwell, Yu-Tao He
Summary: The silver-promoted reaction allows for the efficient synthesis of C2-substituted pyridines by ring-opening of tertiary cyclobutanols and addition to N-methoxypyridinium salts. A wide range of cyclobutanols and pyridinium salts are compatible with the reaction conditions.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Thermodynamics
Qiren Zhu, Jie-Yao Lyu, Ruining He, Xin Bai, Yang Li, Wenming Yang
Summary: In this study, high-level ab initio quantum chemical calculations were performed on PODE3 to investigate its reaction pathways and rate constants. The results provide a solid foundation for developing detailed mechanisms for PODE4-5.
COMBUSTION AND FLAME
(2023)
Article
Thermodynamics
Qian Mao, Liming Cai, Raymond Langer, Heinz Pitsch
Summary: Resonance-stabilized radical chain (RSRC) reactions have been proposed as alternative pathways for the formation and growth of polycyclic aromatic hydrocarbons (PAHs). This study investigated the growth of indene from a resonance-stabilized cyclopentadienyl radical through a series of RSRC sequences. The addition of acetylene to the above three resonance-stabilized C7H7 isomers forms indene, with benzyl having the highest formation rate constant and cycloheptatrienyl the lowest. The impacts of the investigated reactions on indene formation were explored in counterflow diffusion and laminar premixed flame configurations, with results showing marginal contributions from the RSRC pathways via C2H2 addition to vinylcyclopentadienyl and cycloheptatrienyl radicals.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Chemistry, Organic
Brady W. Dehnert, Jeremy H. Dworkin, Ohyun Kwon
Summary: This review summarizes the history and recent advances in dealkenylative functionalization. Radical functionalizations can occur under mild and robust conditions through this deconstructive strategy. The reactions described have high efficiency, good stereoselectivity, tolerate many functional groups, and can be completed within minutes. Rapid diversification of natural products is possible by cleaving the C(sp(3))-C(sp(2)) bond of terpenes and terpenoid-derived precursors.
SYNTHESIS-STUTTGART
(2023)
Article
Energy & Fuels
Jamelah S. Al-Otaibi, Mohamed A. Abdel-Rahman, Aljawhara H. Almuqrin, Tarek M. El-Gogary, Mohamed A. M. Mahmoud, Ahmed M. El-Nahas
Summary: This study investigates the thermokinetic decomposition of DMM, revealing that at high temperatures the main decomposition channel is homolytic bond cleavage reaction, while H-atom transfer reactions are not important.
Article
Multidisciplinary Sciences
Clorice R. Reinhardt, Daniel Konstantinovsky, Alexander Soudackov, Sharon Hammes-Schiffer
Summary: This article presents a kinetic model that describes the reversible radical transfer in the enzyme ribonucleotide reductase (RNR). The model is based on experimental studies and provides insights into the time evolution and factors influencing radical transport in RNR.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Thermodynamics
Pedro E. Sanchez-Jimenez, Antonio Perejon, Juan Arcenegui-Troya, Luis A. Perez-Maqueda
Summary: The main objective of kinetic studies is making predictions, such as lifetime estimations, using oversimplified equations. Recent studies have shown that random scission kinetic models are more reliable in describing the degradation kinetics for many polymers. Selecting an erroneous kinetic model can lead to significant deviations in lifetime predictions, despite fitting experimental data well in some cases.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Multidisciplinary
Xinjie Yang, Hao Wang, Yanhua Zhang, Weike Su, Jingbo Yu
Summary: This study reports a method for the generation of radicals by directly breaking the C-N bonds of aryldiazonium salts using NaCl as an activator. This method enables various types of radical reactions and has been demonstrated to be practical and useful through scaling-up experiments, late-stage modification of pharmaceutical agents, and synthesis of bioactive compounds and pharmaceuticals.
Article
Chemistry, Multidisciplinary
Ashenafi Hailu Berta, Ho Dong Hwang, Hagos Birhane Asfha, Na Young Kang, Kiwoong Kim, Yong-Ki Park
Summary: This study investigates the reaction pathways and kinetics of C-2-C-6 olefins cracking over ZSM-5 catalyst and develops a model that accurately predicts the product distribution of the feed.
KOREAN JOURNAL OF CHEMICAL ENGINEERING
(2022)
Article
Thermodynamics
Jibiao Xie, Jinou Song
Summary: The cross-reactions between ammonia and alternative fuel alcohols have significant influence on the ignition process. This study conducted detailed electronic structure calculations and kinetic studies for the reactions of CH3OH/C2H5OH with NH2. It was found that the CH3OH/NH2 system exhibits pressure-dependent behavior below 550K, while the pressure-dependent effect can be neglected for the C2H5OH/NH2 system. In addition, multistructural torsional anharmonicity effect is pronounced for the C2H5OH/NH2 system, especially at intermediate and high temperatures.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Physical
Tatsuya Sone, Yuta Miyazaki, Yasuyuki Sakai
Summary: In this study, the unimolecular reactions of fuel radicals formed during the oxidation of n-propylamine were investigated using quantum chemical calculations and reaction pathway analysis. The major reaction pathways were found to be beta-scission reactions at C-C or C-N bonds for the fuel radicals. The substitution effects from the amino group were evaluated by examining the trend in bond dissociation energies.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Physics, Nuclear
P. Mehdipour Kaldiani
Summary: The study presents the mean total kinetic energy distribution for neutron-induced fission of Np235-239 using the scission point model. The results are compared with experimental data to obtain deformation parameters, with odd mass number actinides showing higher total kinetic energy values.
Article
Engineering, Environmental
Nan Li, Tongcai Liu, Shaoze Xiao, Jiabin Chen, Yao Xu, Ruicheng Ji, Xuefei Zhou, Yalei Zhang
Summary: The addition of metal-free reducing agent thiosulfate (S2O32-) in Fenton reaction effectively addresses the issues of Fe(III) precipitation and slow Fe(III) reduction. The degradation of sulfamethoxazole (SMX) is significantly accelerated over a wide pH range (3.0-7.0) by S2O32-. The complexation and reduction role of S2O32- prevents the precipitation of iron ions and accelerates the reduction of Fe(III), leading to enhanced SMX degradation.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Yunsie Chung, William H. Green
Summary: This study assesses the accuracies of various quantum chemical and COSMO-RS levels of theory for the predictions of liquid phase rate constants and kinetic solvent effects. The results show that the omegaB97XD/def2-TZVP level of theory combined with the COSMO-RS method at the BP-TZVP level achieves the best performance.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Engineering, Environmental
Lingwei Gao, Yang Guo, Jun Huang, Bin Wang, Shubo Deng, Gang Yu, Yujue Wang
Summary: A probe-based kinetic model was developed to simulate micropollutant abatement during water treatment by a cobalt-mediated peroxymonosulfate process. The model can be used to predict the abatement efficiencies of various micropollutants by measuring the concentrations of sulfate and hydroxyl radicals.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Zhuo Li, Bing Wang, Guo-Yi Cui, Bing-Bing Zhang, Ya-Fei Wang, Lin Yang, Hai-Xia Ma, Lin-Yu Jiao, Ling-Yan Pang, Xiao-Xun Ma
Summary: In this study, a highly active TiO2 sensitized by a novel axial substituted subphthalocyanine was successfully prepared, and a new packing motif of the sensitizer was discovered for the first time, showing significant impact on its catalytic performance. Through experimental and computational methods, the electronic properties of the sensitizer were studied, confirming the excellent photocatalytic performance of TiO2/SubPc-3 in degrading pollutants under visible light.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Yue Yin, Xiaoyang Li, Haixia Ma, Jie Zhang, Di Yu, Ruifang Zhao, Shengji Yu, Guangjun Nie, Hai Wang
Summary: The research team developed a transformable hydrogel that can generate nanovaccines for up to 30 days after injection, showing promising potential for effective cancer immunotherapy.
Article
Microbiology
Ya-Nan Zhao, Shuang-Hui He, Karen K. Nakasone, K. L. Wasantha Kumara, Che-Chih Chen, Shi-Liang Liu, Hai-Xia Ma, Man-Rong Huang
Summary: The study focused on the phylogeny and taxonomy of the corticioid genus Phlebiopsis, identifying new taxa and proposing new combinations while clarifying and comparing morphologically similar species. This research provides a detailed analysis of the relationship between Phlebiopsis and its sister clades, as well as an updated description of the genus and an identification key to accepted species.
FRONTIERS IN MICROBIOLOGY
(2021)
Review
Thermodynamics
Haixia Ma, Zhongxing Li, Zhidong Wang, Ruijue Feng, Gang Li, Jiangyuan Xu
Summary: The article presents a non-contact braking distance measuring device for escalators based on the infrared ranging principle, and proposes a quantifiable risk assessment method for brake based on FMEA. The accurate measurement of braking distance is achieved through high-speed infrared distance measurement technology. By studying the influencing factors of escalator brake performance and using a risk analysis method, a risk index assessment system is constructed.
ADVANCES IN MECHANICAL ENGINEERING
(2021)
Article
Chemistry, Applied
Lin Yang, Bingbing Zhang, Zhuo Li, Chen Wang, Linyu Jiao, Bing Wang, Yafei Wang, Haixia Ma, Xiaoxun Ma
Summary: Utilizing subphthalocyanine and 4,4'-dihydroxybiphenyl, a novel axial substituted SubPc derivative was synthesized by solvothermal method and decorated onto TiO2 nanoparticles to fabricate a highly efficient photosensitive catalyst. The composite showed outstanding performance in organic dye degradation and demonstrated remarkable stability, providing new ideas for the construction of photosensitive catalysts for water purification based on TiO2.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Plant Sciences
Ming-Kai Peng, Bo Zhang, Zhi Qu, Yu Li, Hai-Xia Ma
Summary: The genus Allodiatrype, belonging to Diatrypaceae in Xylariales, was reported for the first time in Taiyang River National Forest Park, Yunnan Province. An undescribed species of Allodiatrype was described based on morphological characteristics and sequence data of ITS, SSU, and TUB2, showing distinctive features such as Y-shaped or cruciate-shaped ostiolar surface and yellowish-green to green inner layer. The differences between this new species and related fungi were discussed in detail.
Article
Chemistry, Multidisciplinary
Yue Yin, Wen Su, Jie Zhang, Wenping Huang, Xiaoyang Li, Haixia Ma, Mixiao Tan, Haohao Song, Guoliang Cao, Shengji Yu, Di Yu, Ji Hoon Jeong, Xiao Zhao, Hui Li, Guangjun Nie, Hai Wang
Summary: The successful control of the COVID-19 pandemic relies not only on vaccine development, but also on efficient storage, transportation, and administration. Current nucleic acid vaccines stored frozen may face limitations in developing countries due to storage requirements. A separable microneedle patch has been developed to deliver vaccines intradermally, showing promising results in inducing strong and lasting immune responses compared to intramuscular injection.
Article
Chemistry, Multidisciplinary
Yulei Guan, Xingzhen Zhu, Yanyan Gao, Haixia Ma, Jirong Song
Summary: This study re-examines the CO-NO bond dissociation mechanism of the nitrite isomer of 1,1-diamino-2,2-dinitroethylene, confirming the presence of an activated barrier in the dissociation process and proposing the involvement of a radical-radical adduct in the exit dissociation path. Predicted activation and reaction enthalpies, as well as a kinetic model based on reaction energetics and transition-state theory, provide valuable insights into the dissociation process.
Article
Chemistry, Physical
Bing Wang, Carlota Bozal-Ginesta, RuiQing Zhang, Bo Zhou, HaiXia Ma, LinYu Jiao, Long Xu, EnZhou Liu, Chen Wang, Zhuo Li
Summary: A novel axially substituted supramolecular nanocrystalline subphthalocyanine H12SubPcB-OPhCOPh (SubPc-4) was successfully synthesized and self-assembled on TiO2 to form a Z-scheme photocatalytic system, showing high photoactivity and stability for degrading organic pollutants. The hybrid exhibited significantly higher degradation efficiency and retained photocatalytic activity after multiple cycles, indicating its potential application in wastewater treatment.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Engineering, Environmental
Ting Zhang, Jiachen Li, Zhao Qin, Cuicui Li, Hongxu Gao, Fengqi Zhao, Haixia Ma
Summary: The study synthesized bismuth-modulated hematite as a catalyst for energetic materials thermolysis and found that it can reduce the initial thermal decomposition temperature and activation energy of HMX, leading to faster energy release during thermite reaction.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Haixia Ma, Yufei Zhang, Tianjiao Duan, Jing Zhang, Fatang Yang, Yuhui Zhang, Yuming Dong
Summary: The functionalized organic polymer monolithic column was successfully synthesized and showed excellent performance in separating neutral, phenolic, and aniline compounds. The addition of ionic liquid reduced the column pressure and improved the separation efficiency.
Article
Materials Science, Multidisciplinary
Pan Dong, Yanna Zhang, Shidong Zhu, Zhen Nie, Haixia Ma, Qiang Liu, Jinling Li
Summary: The adsorption characteristics of corrosive anions on the TiO2 surface of TC4 titanium alloy were studied using density functional theory. The results showed that the optimal adsorption positions were bridge positions, and the interface bonding was mainly caused by charge movement. The adsorption configurations were all chemical adsorption. A novel corrosion mechanism for the dynamic evolution processes of pits was proposed based on the findings.
Article
Chemistry, Physical
Shidong Zhu, Ke Wang, Haixia Ma, Pan Dong
Summary: The severe service environment of OCTG in oil and gas fields due to the affinity between corrosive species and metal ions necessitates the study of the corrosion-resistant behavior of TC4 alloys. In this paper, the thermodynamic characteristics of the TiO2(100) surface of TC4 alloys in the CO2-H2S-Cl- system were simulated and analyzed, and the simulation results were verified using corrosion electrochemical technologies. The results provide theoretical support for understanding the corrosion resistance mechanism of OCTG and developing novel corrosion inhibitors in CO2-H2S-Cl- environments.
Article
Chemistry, Multidisciplinary
Yanfei Cheng, Xiang Chen, Na Yang, Yazhou Zhang, Haixia Ma, Zhaoqi Guo
Summary: This study presents the design and synthesis of two new low-sensitive nitroamine explosives, with their molecular structures confirmed using X-ray diffraction. The explosives showed high positive enthalpies of formation and good detonation performances, as well as low impact sensitivity, making them promising candidates for practical applications. Additionally, analyses were conducted to investigate the intermolecular interactions and the relationship between structures and molecular stabilities.
Article
Ethics
Haixia Ma, Alice Yuen Loke
Summary: This study found that nurses have different attitudes towards female sex workers, and they also experience feelings of reluctance, hesitation, or willingness to care for them. Multi-level factors could affect their level of comfort in providing care to female sex workers.
Article
Thermodynamics
Yifan Yang, Haodong Zhang, Linye Li, Mingming Gu, Xi Xia, Fei Qi
Summary: This paper investigates the formation of a blue whirl by controlling tangential and radial airflows. By using a unique fire whirl apparatus, the blue whirl can be formed directly upon ignition without going through the transient phase. The study also discovers new flame regimes and explores the mechanism behind the formation and transition of the blue whirl.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Xiaobin Qi, Songyan Gao, Zhiping Zhu, Qinggang Lyu, Haixia Zhang
Summary: This study experimentally investigated the propagation characteristics of reverse combustion under oxygen-limited and enriched conditions. The contribution of volatiles gas-phase oxidation and char surface oxidation to reverse combustion was evaluated. The results showed that oxygen enrichment expanded the operating range of oxygen flow rate for reverse combustion and enhanced the low-temperature oxidation of the solid fuel. The findings provide a better understanding of the driving mechanism of reverse combustion and have important implications for efficient thermal conversion of solid fuels.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Bingjie Chen, Peng Liu, Bingzhi Liu, Zhandong Wang, Xiang Gao, William L. Roberts
Summary: In this study, the low temperature oxidation of 1,2,4-trimethylbenzene was investigated using experiments and numerical simulations. The results showed the presence of toxic oxygenated aromatic compounds and proposed potential formation pathways. The numerical simulations accurately predicted the mole fractions of most compounds, but some compounds were missing.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Meng Sui, Zhiheng Zhu, Fashe Li, Hua Wang
Summary: The effect of adding ferrocene as a combustion catalyst to Jatropha biodiesel on its pyrolysis and combustion performance is investigated. The results show that adding ferrocene reduces activation energy and harmful emissions while improving combustion efficiency.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Manaf Sheyyab, Mohammed Abdulrahman, Subharaj Hossain, Patrick T. Lynch, Eric K. Mayhew, Kenneth Brezinsky
Summary: Fuel surrogates, simplified representations of complex fuels, accurately model speciation results and reaction kinetics, reproduce the ignition quality and chemical functional group compositions of their parent fuels.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Yan Wang, Shumeng Xie, Hannes Bottler, Yiqing Wang, Xinyi Chen, Arne Scholtissek, Christian Hasse, Zheng Chen
Summary: This study investigates how flow affects the ignition and transition process of a cool flame. The results show that the ignition energy determines the highest temperature and the strain rate influences the flame propagation and the transition from cool flame to hot flame.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Tanusree Chatterjee, Mengyuan Wang, Goutham Kukkadapu, Chih-Jen Sung, William J. Pitz
Summary: Cycloalkanes, including cyclohexane, are important hydrocarbons in transportation fuels. However, limited oxidation data at low-to-intermediate temperatures and inadequate predictive ability of kinetic models have hindered the understanding and improvement of cyclohexane oxidation. This study provides experimental and modeling results to develop a more accurate kinetic model for cyclohexane oxidation.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Tao Wu, Erik Hagen, Haiyang Wang, Dylan J. Kline, Michael R. Zachariah, Carole Rossi
Summary: It was found that incorporating CuO into Al/I2O5 can significantly reduce the ignition time and enhance the combustion performance. The optimum composition of 80/20 wt% of I2O5/CuO shows a 30 times shorter ignition time and produces a peak pressure and pressurization rate 4 and 26 times greater than traditional Al/I2O5. A series of characterizations helped unravel the cause of improvement and propose a reaction mechanism for this ternary Al/I2O5/CuO system. This study proposes a facile, inexpensive, and efficient way to enhance the combustion performance of Al/I2O5 biocidal nanoenergetic materials.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Mahmoud Gadalla, Shervin Karimkashi, Islam Kabil, Ossi Kaario, Tianfeng Lu, Ville Vuorinen
Summary: In this study, the flame initiation process in dual-fuel spray assisted combustion is explored through scale-resolved simulations, providing numerical evidence on the initiation of premixed flames. It is found that there is a transient mixed-mode combustion phase after ignition, followed by a primarily deflagrative combustion mode. The interactions between turbulence and premixed flame front are characterized in the corrugated regime.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Neeraj Kumar Pradhan, Arindrajit Chowdhury, Debasis Chakraborty, Neeraj Kumbhakarna
Summary: In this study, a modified model for predicting the burn rate of composite solid propellants is proposed. The model has been validated against experimental and theoretical results, and it outperforms existing models in all cases considered. The model is highly robust and provides results quickly, making it highly efficient in terms of time, effort, and computational resources.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Lili Ye, Zhihe Zhang, Fan Wang, Xiaodong Wang, Yiming Lu, Lei Zhang
Summary: This study investigated the pyrolysis mechanism of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) explosive using ab initio and kinetic modeling simulations. The results showed that N-NO2 bond fission and C-H beta-scission are important channels in the decomposition of HMX.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Andrei N. Lipatnikov, Hsuchew Lee, Peng Dai, Minping Wan, Vladimir A. Sabelnikov
Summary: This study investigates the importance of thermodiffusive and hydrodynamic instabilities of laminar flames in turbulent flows through numerical simulations. The analysis suggests that laminar flame instabilities play a minor role at sufficiently high Karlovitz numbers.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Shijie Xu, Yue Qiu, Leilei Xu, Jianqing Huang, Shen Li, Elna J. K. Nilsson, Zhongshan Li, Weiwei Cai, Marcus Alden, Xue-Song Bai
Summary: Metal powder is a promising carbon-free and recyclable energy carrier. In this study, a computational model for the combustion and phase change of micron-sized iron particles was proposed and validated. The model successfully captures the melting, surface reactions, cooling, and solidification processes. The study also reveals a two-stage solidification phenomenon and identifies a diffusion-controlled mechanism during the melting process. The reaction between iron and CH4/O2/N2 flame products is found to play a significant role in the iron combustion process.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Khalid Aljohani, Abd El-Sabor Mohamed, Haitao Lu, Henry J. Curran, S. Mani Sarathy, Aamir Farooq
Summary: This study investigates the impact of exhaust gas recirculation (EGR) and NOx on the ignition delay time of oxygenated gasoline. A gasoline surrogate model is developed and the experimental data are useful for predicting fuel ignition behavior in internal combustion engines. The results show that EGR inhibits gasoline reactivity, while NOx has a promoting effect at high temperatures. This research is important for understanding the combustion behavior of gasoline in engines.
COMBUSTION AND FLAME
(2024)
Article
Thermodynamics
Chengcheng Ao, Jia Yan, Tong Yan, Lidong Zhang, Pan Wang
Summary: This study investigates the inhibitory effect of ammonia blended with hydrocarbon fuels on soot formation. The results show that there is a chemical interaction between ammonia and polycyclic aromatic hydrocarbons (PAHs), blocking the formation of larger PAHs.
COMBUSTION AND FLAME
(2024)