Article
Chemistry, Multidisciplinary
Zening Song, Shiye Wang, Hongjing Yu, Wenye Hu, Li Yao
Summary: This paper investigates about 11 reactions related to ethylbenzene using transition state theory, and calculates the anharmonic and harmonic rate constants in these reactions. The results indicate that the anharmonic effect in these reactions is very significant and cannot be ignored.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Li Yao, Yuanpeng Chen, Gengyin Liu
Summary: The combustion mechanisms of excited P4OX(x = 1-3) were investigated using transition state and Rice-Ramsperger-Kassel-Marcus theories. Anharmonic and harmonic rate constants were calculated for the main reactions in the oxidation mechanisms of excited P4OX (x = 1-3) using the Yao and Lin method. Thermodynamic parameters were also provided. Generally, B-P4O was the dominant product compared to T-P4O and C-P4O. The anharmonic effect was particularly significant in bimolecular reactions compared to unimolecular reactions across the entire temperature range, and the anharmonic effect was significant and should not be neglected for most reactions.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Wenye Hu, Yuanpeng Chen, Kun Yang, Hongjing Yu, Shiye Wang, Li Yao
Summary: This article summarizes 12 reactions of small sulfur-containing molecules with NO/NO2 in combustion, with reaction rate constants calculated at different temperatures using YL method and TS theory. Results show significant differences between anharmonic and harmonic rate constants, especially at high temperatures, indicating the feasibility of the YL method.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2021)
Review
Chemistry, Multidisciplinary
Lizhao Zhu, Rei Kinjo
Summary: Since the discovery of phenyl azide in 1864, various organic azides have been developed and extensively studied. Azides have found applications as building blocks in organic synthesis, bioorthogonal chemistry, and materials science due to their amenability to a range of reactions. This review summarizes the reactions of main group compounds with azides and focuses on their reaction patterns and mechanisms.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Green & Sustainable Science & Technology
Shahar Baram, Jacob F. Evans, Anna Berezkin, Meni Ben-Hur
Summary: This study aimed to improve soil aeration, nitrogen transformations, nitrous oxide emissions, and crop yield by using drip irrigation with oxygen nanobubbles (ONB) aerated treated wastewater (TWW) in clayey soils. The research found that nitrate was the dominant nitrogen form, with ONB treatment reducing nitrous oxide emissions. Results suggest that ONB-aerated TWW irrigation could effectively enhance soil aeration, reduce N2O emissions, and nitrogen leachiness in agricultural activities.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Agriculture, Dairy & Animal Science
Jian Gao, Bingbing Cheng, Yanfeng Sun, Yuchao Zhao, Guangyong Zhao
Summary: Two consecutive trials were conducted to investigate the effects of glucosinolates in rapeseed cake on nitrogen metabolism and urine nitrous oxide emissions in steers. The results showed that dietary inclusion of rapeseed cake decreased digested nitrogen and increased fecal nitrogen excretion. It also increased urine nitrous oxide emissions and had a close correlation with the excretion of thiocyanate in urine. Further research is needed to investigate the impact of other metabolites in rapeseed cake on urine nitrous oxide emissions in steers.
Article
Agriculture, Multidisciplinary
Yue Luo, Xian Wu, Hengbin Xiao, Nguyen-Sy Toan, Bin Liao, Xiao Wu, Ronggui Hu
Summary: Due to the high application rates and low utilization efficiency of inorganic nitrogen fertilizer, conventional citrus orchards in central China tend to cause nitro-gen losses and extensive pollution. A two-year field experiment was performed to evaluate the pathways of nitrogen loss and the effects of reduced nitrogen fertilizer rates and organic manure. The results showed that leaching was the dominant pathway of nitrogen loss, and reducing nitrogen fertilizer rates and using organic manure both had advantages and disadvantages in terms of mitigating nitrogen losses.
AGRICULTURE ECOSYSTEMS & ENVIRONMENT
(2023)
Article
Thermodynamics
Yuhua Liu, Jingzhang Liu, Qinggang Lyu, Jianguo Zhu, Fei Pan, Xiaoyu Zhang
Summary: In this study, various nitrogen-containing mechanisms and experimental results were compared and analyzed to explore the adaptability of existing mechanisms in oxy-fuel combustion. The results showed that the selected mechanisms had good agreement with the experimental results, with smaller prediction errors.
COMBUSTION SCIENCE AND TECHNOLOGY
(2022)
Article
Energy & Fuels
Jinje Park, Donghee Kim, Youngjae Lee
Summary: Flameless combustion is an effective combustion technology that can simultaneously reduce CO and NOx emissions, control the formation of hot spots during combustion process, and achieve flameless combustion by internal recirculation of flue gas, leading to significant reduction in thermal NO formation. Different fuels have different effects on NO generation in flameless combustion, with hydrogen fuel having a relatively large impact due to chemical reactions.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Environmental Sciences
Sangeeta Bansal, Nandula Raghuram, Tapan Kumar Adhya, Md Mizanur Rahman, Dendup Tshering, Khem Raj Dahal, Abdul Wakeel, Shazly Aminath, Zikrullah Safi, Sarath Nissanka, Himanshu Pathak, Tariq Aziz, Umme Aminum Naher, Warshi Dandeniya, Jatish Chandra Biswas, Jitender Taneja, Ananta Narayan Panda, Himadri Kaushik, Niveta Jain, Ute Skiba, Ramesh Ramachandran, Mark A. Sutton
Summary: The N2O emissions in South Asia, particularly from industries, road transport, and power generation, have significantly increased. Although some measures have been taken to reduce emissions, more efforts are needed to address this issue.
ENVIRONMENTAL RESEARCH LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Yongbo Du, Siyu Zong, Chang'an Wang, Yongguan Wang, Qiang Lyu, Yaodong Da, Defu Che
Summary: Ammonia is an ideal renewable fuel and hydrogen carrier, but it has low reactivity, slow flame-propagation speed, and high nitrogen oxide emissions risks. Co-firing ammonia with industrial by-product gases is a cost-effective method to improve its combustion characteristics, but NOx generation needs attention. This study investigated the factors influencing NOx formation during the combustion of NH3/CH4 and NH3/CO mixtures and found that the proportion of ammonia and temperature played significant roles.
APPLIED SCIENCES-BASEL
(2023)
Article
Meteorology & Atmospheric Sciences
Dianming Wu, Jingwei Zhang, Mengdi Wang, Junling An, Ruhai Wang, Haroon Haider, Xu-Ri, Ye Huang, Qiang Zhang, Feng Zhou, Hanqin Tian, Xiuying Zhang, Lingling Deng, Yuepeng Pan, Xi Chen, Yuanchun Yu, Chunsheng Hu, Rui Wang, Yaqi Song, Zhiwei Gao, Yue Wang, Lijun Hou, Min Liu
Summary: The emissions of nitrous acid (HONO) from soils have a significant impact on atmospheric chemical reactions, especially on air pollution in rural areas.
JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES
(2022)
Article
Engineering, Environmental
Yang Qin, Haomiao Yu, Deqi Wang, Ye Song, Fengsheng Li, Jie Liu
Summary: In this study, energetic composite films with mutual reactions of boron (B) as fuel and polyvinylidene fluoride (PVDF) as oxidant are designed based on a mosaic structure. The addition of boron advances the initial decomposition temperature of PVDF and accelerates the oxidation of internal active boron. The combustion performance is greatly affected by the content of boron. The results suggest that the B/PVDF mosaic structure has promising applications in thermite with fluoropolymer.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Chemical
Longlong Xu, Haochuan Dong, Shaohua Liu, Lizhong Shen, Yuhua Bi
Summary: This paper constructs and verifies the combustion mechanism of diesel/hydrogen dual fuel, and studies the effects of pilot injection and main injection on the combustion and emissions of a diesel/hydrogen dual fuel engine through three-dimensional numerical simulation. The results show that the mechanism can well predict the combustion and emissions of a diesel/hydrogen dual fuel engine, and the adjustment of injection timing can improve the performance and emissions of the engine.
Article
Chemistry, Physical
D. N. Gorbunov, M. V. Nenasheva, M. V. Terenina, Yu. S. Kardasheva, E. R. Naranov, A. L. Bugaev, A. V. Soldatov, A. L. Maximov, S. Tilloy, E. Monflier, E. A. Karakhanov
Summary: This review focuses on the progress made in the design of N-ligands for homogeneous and biphasic hydroformylation, as well as the data on important tandem reactions in hydroformylation.
APPLIED CATALYSIS A-GENERAL
(2022)
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)