Article
Chemistry, Inorganic & Nuclear
Gyorgy Cseko, Qingyu Gao, Attila K. Horvath
Summary: The thiourea-iodate reaction exhibits a special dual-clock behavior, with iodine appearing suddenly after a defined time lag due to the rapid thiourea-iodine system. The reaction is followed by a period of constant absorbance governed by the hydrolysis of formamidine disulfide and subsequent reactions. HPLC studies show that the thiourea dioxide-iodate system is responsible for the autocatalysis-driven characteristics.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Faisal Sultan, Muhammad Shahzad, Mehboob Ali, Anees Ur Rehman, Arshed Ali, Mohamed Altanji, Syed Inayat Ali Shah
Summary: This paper focuses on the participation of chemical species and the invariant region of the reaction mechanism, introducing a computational technique 'Spectral Quasi Equilibrium Manifold' (SQEM) for accurate grid points to achieve dimensional curves without compromising system accuracy.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Mathematics, Applied
Hongjun Guo, Jennifer Forbey, Rongsong Liu
Summary: This paper investigates a bistable monotone reaction-diffusion system in cylindrical domains. The existence of the entire solution emanating from a planar front is first proven, followed by showing the convergence of the entire solution to a planar front under certain conditions. Geometrical conditions on the domain for complete or incomplete propagation of the entire solution are also provided.
Correction
Mathematics, Applied
Matthieu Alfaro, Arnaud Ducrot, Gregory Faye
Summary: The issue of lack of regularity in the function defined cannot be the solution to the reaction-diffusion equation, but by introducing a slightly stronger assumption, the results remain valid.
SIAM JOURNAL ON APPLIED DYNAMICAL SYSTEMS
(2021)
Article
Materials Science, Multidisciplinary
Antoine Sanner, Lars Pastewka
Summary: This study focuses on the adhesion hysteresis of soft elastic spheres with low roughness or weak heterogeneity, introducing a crack-perturbation model to describe the indentation process and contact shapes.
The crack-perturbation model accurately predicts contact shapes and hysteresis force-penetration curves, offering a more efficient computational approach compared to traditional methods.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2022)
Article
Chemistry, Physical
Sijia Shen, Hongbo Li, Yanxiang Liang, Chuanyun Wang, Yunfei Li, Lingwei Yang
Summary: This study reveals that the chemical reactions of Ni/Al energetic multilayers can be triggered by ultrahigh compressive loads, leading to the formation of a stoichiometric NiAl phase. The key to trigger these reactions lies in the nucleation of NiAl grains at the atomic intermixing zones of Ni-Al interfaces, which is facilitated by the ultrahigh compressive loads.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Mathematics, Interdisciplinary Applications
Joaquim Fort
Summary: The study introduces a new model of oblique cultural transmission, which is considered more powerful in terms of front propagation compared to vertical and horizontal transmission. Two applications in Neolithic front propagation are presented to demonstrate the effectiveness of the models. The findings are important for understanding human range expansions and migrations, and could potentially be applied to genetic gradients and cultural transmission in other species.
CHAOS SOLITONS & FRACTALS
(2021)
Article
Environmental Sciences
E. M. Andrews, J. D. Hyman, M. R. Sweeney, S. Karra, J. D. Moulton, A. Navarre-Sitchler
Summary: Studying reaction front propagation in heterogeneous natural settings is challenging, but numerical simulations provide insight into the varying spatial and temporal scales of reaction front propagation. Increasing fracture intensity leads to more weathering in the domain due to more available mineral for water-rock interactions. Reaction fronts initially propagate through primary flowpaths, then secondary flowpaths and dead-end fractures, and finally into the matrix over timescales of hundreds of thousands of years.
WATER RESOURCES RESEARCH
(2023)
Article
Multidisciplinary Sciences
Tabea Waizmann, Luca Bortolussi, Andrea Vandin, Mirco Tribastone
Summary: Stochastic reaction networks are models describing species interactions, with the master equation providing evolution of probability distribution and the deterministic rate equation offering a macroscopic approximation. The finite-state expansion method mediates between microscopic and macroscopic interpretations, translating networks into expanded systems for improved accuracy.
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2021)
Article
Astronomy & Astrophysics
Yang Wang, Dan Lyu, Xinghui Wu, Gang Qin
Summary: This study identifies the quantitative relation of intensity time profiles in well-connected energetic particle events by observing solar energetic particle events. The study finds that the intensities observed by spacecraft with the best magnetic connection to the source region have the fastest rise and highest peak intensities. By fitting 59 energetic proton events, the study establishes a power-law model for the two parameters of particle intensities and obtains the distribution of peak time. This research is important for understanding the propagation of energetic particles and determining the magnetic connection between spacecraft and source regions.
ASTROPHYSICAL JOURNAL
(2022)
Article
Mathematical & Computational Biology
Evgeniy Dats, Sergey Minaev, Vladimir Gubernov, Junnosuke Okajima
Summary: In this article, the propagation of one and two-dimensional waves of populations in the predator-prey model with the Arditi-Ginzburg trophic function is numerically investigated. It is found that even in an unstable quasi-equilibrium state, the propagation velocity of the joint population wave is a well-defined function.
MATHEMATICAL MODELLING OF NATURAL PHENOMENA
(2022)
Article
Multidisciplinary Sciences
Carlos Torres-Ulloa, Paul Grassia
Summary: The pressure-driven growth model is used to study the propagation of a foam front in foam-improved oil recovery, revealing the existence of a concave corner and its movement. The second-order solution indicates that the corner's vertical velocity decreases as the front migrates, and points initially extracted from the front are subsequently consumed by it.
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2021)
Article
Engineering, Environmental
Cong Han, Xiaobin Zhu, Guiyao Xiong, Jingxun Gao, Jianfeng Wu, Dong Wang, Jichun Wu
Summary: Based on laboratory experiments and site remediation, the remediation process of in situ chemical oxidation (ISCO) under coupled thermal desorption technology was quantified and modeled using a Hydraulic-Thermal-Chemical (HTC) numerical model. The simulation results showed that thermal desorption strengthens the ISCO remediation effect and high-temperature conditions enhance the activity of remediation chemicals, increasing the rate of remediation reaction. The coupled remediation system including heating and remediation wells, based on this crucial mechanism, significantly improves remediation efficiency and precisely controls agent delivery to avoid secondary contamination.
Article
Construction & Building Technology
Shuyang Yu, Xuhua Ren, Jixun Zhang, Zhaohua Sun
Summary: This study investigates the application of Smoothed Particle Hydrodynamics (SPH) to the chemical-mechanical damage coupling problems in cement-based materials. The diffusion equations for chemical ion concentration in SPH form are derived, with an improved kernel function that includes the ion concentration damage coefficient Dc. The simulation of chemical corrosion processes in a semicircular corrosion pit is performed, and the rationality is verified by comparing with previous experimental results. The effects of bedding direction, random aggregates, and their anisotropy degrees on the chemical corrosion processes are also discussed. A chemical-stress-damage coupling model is established to simulate crack propagation processes. This research provides references for understanding the coupling laws of chemical-stress-damage and the applications of SPH method in the simulations of cement-based materials.
CASE STUDIES IN CONSTRUCTION MATERIALS
(2023)
Article
Energy & Fuels
Feng Liu, Ruixue Fang, Jing Liu, Yu Li, Yingju Yang
Summary: This study systematically investigates the reactivity of spinel NiMn2O4 through experimental tests and theoretical calculations. Experimental results reveal that the reduction process of NiMn2O4 consists of two stages, and Ni atoms synergistically enhance the reduction of Mn2O3. The reaction mechanism between NiMn2O4 and CO is elucidated by density functional theory calculations, showing that Ni atoms can improve the reactivity of Mn-based oxygen carrier.
Article
Chemistry, Inorganic & Nuclear
Laszlo Valkai, Gabor Peintler, Attila K. Horvath
INORGANIC CHEMISTRY
(2017)
Article
Chemistry, Physical
Maja C. Pagnacco, Jelena P. Maksimovic, Nebojsa I. Potkonjak, Bojan D. Bozic, Attila K. Horvath
JOURNAL OF PHYSICAL CHEMISTRY A
(2018)
Article
Chemistry, Physical
Laszlo Valkai, Attila K. Horvath
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Inorganic & Nuclear
Gyorgy Cseko, Changwei Pan, Qingyu Gao, Attila K. Horvath
INORGANIC CHEMISTRY
(2018)
Article
Chemistry, Physical
Gyorgy Cseko, Qingyu Gao, Li Xu, Attila K. Horvath
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Gyorgy Cseko, Qingyu Gao, Attila Takacs, Attila K. Horvath
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Changwei Pan, Fengpeng Lv, Tamas Kegl, Attila K. Horvath, Qingyu Gao
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Review
Biochemistry & Molecular Biology
Sergei V. Makarov, Attila K. Horvath, Anna S. Makarova
Article
Chemistry, Physical
Laszlo Valkai, Antal Marton, Attila K. Horvath
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2020)
Article
Chemistry, Physical
Gyorgy Cseko, Qingyu Gao, Changwei Pan, Li Xu, Attila K. Horvath
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Attila K. Horvath
Article
Chemistry, Physical
Li Xu, Gyorgy Cseko, Attila K. Horvath
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Multidisciplinary
Daniel Fodor, Tamas Kegl, Jozsef M. Tukacs, Attila K. Horvath, Laszlo T. Mika
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2020)
Article
Chemistry, Multidisciplinary
Gyorgy Cseko, Boglarka Nyitrai, Attila K. Horvath
Summary: The bromine-selenite reaction was studied under strongly acidic conditions. The reaction kinetics was found to be complex, with the kinetic orders of the reactants bromine and selenite being 1 and that of the hydrogen ion varying from -2 to less than -3. The inhibitory effect of the bromide ion on the reaction could not be explained quantitatively, suggesting a different mechanism involving bromonium ion transfer and hydrolysis.
Article
Chemistry, Physical
Attila K. Horvath
Summary: Autocatalysis is a kinetic phenomenon in which the product acts as a catalyst to accelerate the reaction. It often results in sigmoidal concentration-time profiles, though this is not a necessary condition. The definition of autocatalyst is a product of the chemical event that serves as a catalyst, with its concentration increasing during the reaction process.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
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)