Article
Chemistry, Multidisciplinary
Shang-Wei Yuan, Heng Wu, Xi Nan Yang, Mao-Xia Yang, Yang Luo, Wen Min, Zhen-Feng Lu, Carl Redshaw, Zhu Tao, Xin Xiao
Summary: The use of cucurbit[n]urils to control photochemical reactions in supramolecular chemistry is a new strategy. In an aqueous solution, styrylpyridine derivatives can form supramolecular complexes with cucurbit[7]uril and cucurbit[8]uril. Cucurbit[7]uril inhibits the photo-induced [2 + 2] cycloaddition reaction, while cucurbit[8]uril significantly increases the rate of this reaction.
NEW JOURNAL OF CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Yorrick Boeije, Massimo Olivucci
Summary: In the past few decades, conical intersections (CoIns) have evolved from theoretical curiosities to common features in photochemical reactions. They are responsible for the relaxation of electronically excited molecules to their ground state in regions where two electronic states have the same energy. This article reviews the factors controlling CoIn-mediated ultrafast photochemical reactions and highlights the importance of considering the phase matching of multiple molecular modes in the excited state reaction coordinate.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Materials Science, Multidisciplinary
Aleandro Antidormi, Luciano Colombo, Stephan Roche
Summary: This paper demonstrates the synthesis of wafer-scale two-dimensional amorphous carbon monolayers and explores a method to control the degree of amorphousness in these carbon membranes by adjusting the crystal growth temperature. The study reveals that the thermal conductivity of this material can be tuned by analyzing the emerging vibrational modes, providing insights for designing 'amorphous graphene' for specific applications such as ultrathin heat spreaders or energy harvesters.
Article
Chemistry, Physical
Angelina Gigante, Seyedhosein Payandeh, Jakob B. Grinderslev, Michael Heere, Jan Peter Embs, Torben R. Jensen, Tatsiana Burankova, Arndt Remhof, Hans Hagemann
Summary: Rare earth borohydrides RE(BH4)(3) have been studied for energy storage, luminescence, and magnetic applications. The investigation on praseodymium borohydride Pr((BH4)-B-11)(3) with B-11 isotope showed a volume contraction phase transition upon heating to 493 K, which persisted upon cooling at room temperature. Additionally, the vibrational analysis indicated a constant B-H bond length during the structural phase transition.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Leydi Julieta Cardenas Flechas, Elena Xuriguera Martin, Jose Antonio Padilla Sanchez, Josep Ma Chimenos Ribera, Miryam Rincon Joya
Summary: This study experimentally compared the effects of temperature and nickel addition on the synthesis of NixCo3-xO4 nanostructures, showing that higher temperatures lead to densification of the grains, decrease in specific surface area and volume of micropores.
Article
Engineering, Electrical & Electronic
S. Packiaraj, L. Kousalya, A. Pushpaveni, S. Poornima, H. Puschmann, S. Govindarajan
Summary: Molecules with functional groups like amine and carboxyl can promote co-crystal growth, but large differences in pKa values may lead to the formation of salts instead of true co-crystals. A salt with enhanced antioxidant activity was prepared by crystallizing pyrazine-2-carboxylic acid with aminoguanidine, showing the crucial role of the hydrazinic moiety in the aminoguanidinium salt.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Chemistry, Physical
Balazas Zsirka, Veronika Vagvolgyi, Katalin Gyorft, Erzsebet Horvath, Robert K. Szilagyi, Erzsebet Szabo-Bardos, Szabolcs Balogh, Janos Kristof
Summary: In this study, halloysite clay was used as a model system to investigate the influence of thermal modifications on its structure and photochemical activity. Various analytical techniques were employed to study changes in Al-coordination environment, structural and morphological alterations, pore structure, residual hydroxide groups, and acid-base properties. The results showed an increase in acidic sites on the surface of halloysite during prolonged heat treatment, which was correlated with enhanced photochemical activity.
APPLIED CLAY SCIENCE
(2021)
Article
Construction & Building Technology
Qiang Du, Liangwei Jin, Jing Lv, Changlu Cai, Runnan Zhang
Summary: This study found that the thermal performance of SIP splines is most significantly affected by the thickness of the insulation layer. The study discussed the thermal conductivity effect and suggested that improving the thermal performance of the spline can be achieved by reducing material thermal conductivity, increasing insulation layer thickness and nail spacing, and reducing nail diameter.
JOURNAL OF BUILDING ENGINEERING
(2021)
Article
Chemistry, Physical
Dominik Plamper, Kazuumi Fujioka, Sebastian Schmidt, Rui Sun, Karl-Michael Weitzel
Summary: Reactions in the HBr+ + HCl (DCl) system were investigated under single-collision conditions using a guided ion-beam apparatus. Proton transfer (PTHCl) and charge transfer (CT) were observed in the HBr+ + HCl system, while in the HBr+ + DCl system, proton transfer (PTDCl) and deuterium abstraction (DA) were accessible. The cross sections for all reaction channels were measured as a function of collision energy and ion rotational energy, and compared with theoretical simulations using ab initio molecular dynamics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Construction & Building Technology
Shengqiang Shi, Abdelatif Merabtine, Rachid Bennacer, Julien Kauffmann
Summary: This study quantitatively and qualitatively analyzes the evaluation of the impact of real moving sun patch on radiant floor heating for thermal comfort consideration. The results show that long exposure to sun patch can lead to indoor overheating and have an impact on thermal sensation and comfort.
BUILDING AND ENVIRONMENT
(2023)
Article
Energy & Fuels
Karan Shukla, Abu Raihan Mohammad Siddique, Kumar Venkateshwar, Mohammad Reza Mohaghegh, Syeda Humaira Tasnim, Shohel Mahmud
Summary: In the current era of sustainability, the effect of vibrations on the thermal behavior of lithium-ion batteries in electric and hybrid electric vehicles is experimentally analyzed. Different discharge rates, frequencies, and amplitudes of vibrations are considered, and it is observed that vibrations affect the transient temperature distribution of the batteries.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Chemistry, Physical
Intissar Hamdi, Noureddine Mhadhbi, Noureddine Issaoui, Malika El-Ghozzi, Anowar Tozri, Houcine Naili
Summary: A new complex crystal (H(2)AMP)(2)[(FeBr4)-Br-III]Br-3 has been successfully synthesized and analyzed, showing promising optical properties and thermal behavior for potential eco-friendly light absorption in solar cell applications. The material exhibits broad absorption across the visible spectrum and an optical bandgap of 1.06 eV, with two phase transitions observed at T-1 = 108°C and T-2 = 170°C.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Davide Vione, Federica Saglia, Carola Pelazza
Summary: In temperate environments, climate change can potentially affect water pH, enhance phototransformation reactions, and decrease flow rates in rivers. These changes can lead to the basification of water, increased concentrations of dissolved carbonate species, and more rapid photodegradation of contaminants. It is important to consider the potential effects of climate change on water quality and pollutant behavior in order to develop effective mitigation and management strategies.
Article
Environmental Sciences
Xi Chen, Zhanjun Cheng, Guanyi Chen, Yongkui Yang, Peizhe Sun
Summary: Agricultural application is the main source of antibiotic consumption worldwide. Veterinary antibiotics, poorly metabolized by animals, end up in agricultural waste and are increasingly subjected to thermal treatment. However, there is a lack of research on the thermal decomposition mechanisms and products of these antibiotics.
ENVIRONMENTAL POLLUTION
(2023)
Article
Engineering, Chemical
Yeojin Kim, Yesol Woo, Hyeon Park, Youngmin Kim, Ho-Jeong Chae, Myung-June Park
Summary: This paper proposes a kinetic model for the chlorination of methane in the presence of a catalyst. The model accurately describes the experimental data and provides insights into the factors influencing the reaction.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)