Article
Chemistry, Physical
Yan-Lin Fu, Yuyao Bai, Yong-Chang Han, Bina Fu, Dong H. Zhang
Summary: The computational results reveal that the double-roaming pathways dominate the total cross section of the H-2 + C2H products at the collision energy of 70 kcal/mol, providing valuable insights into the chemical reaction dynamics and the experimental search for roaming dynamics in this bimolecular reaction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Rui Liu, Zhiyuan Zhang, Longxiang Yan, Xinrui Yang, Yu Zhu, Peifeng Su, Huajie Song, Zhigang Wang
Summary: This study reports the roaming process of nitrobenzene influenced by hydrogen bonds between nitro- and phenyl radicals and water molecules. Notably, despite the influence of the hydrogen bonds on the barrier and reaction rates, the roaming reaction still occurs, providing a new approach to modulate the roaming reaction by introducing environmental molecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Debadarshini Mishra, Juan Reino-Gonzalez, Razib Obaid, Aaron C. LaForge, Sergio Diaz-Tendero, Fernando Martin, Nora Berrah
Summary: The study investigates the ultrafast nuclear dynamics of two structural isomers, 1-propanol and 2-propanol, initiated by laser ionization using pump-probe spectroscopy and coincident Coulomb explosion imaging. By pairing measurements with quantum chemistry calculations, the mechanisms for observed dissociation channels are identified. The study particularly focuses on the fragmentation channel of 2-propanol, showing possible evidence of methyl roaming and its impact on enhanced ionization.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Julia Westermayr, Michael Gastegger, Dora Voros, Lisa Panzenboeck, Florian Joerg, Leticia Gonzalez, Philipp Marquetand
Summary: This study utilizes a deep neural network-based method to investigate the excited-state dynamics of tyrosine, revealing unconventional dynamics and the potential for photodamage. The findings provide new insights into the photostability and photodamage of biological systems.
Article
Multidisciplinary Sciences
Casey D. Foley, Changjian Xie, Hua Guo, Arthur G. Suits
Summary: This study provides evidence of quantum dynamics in the photodissociation of formaldehyde, demonstrating the modulation effect of the roaming pathway on complex vibrational dynamics and coupling among the three dissociation pathways in the excited molecule. Resonances associated with H+HCO(K-a = 1) have a significant impact on CO rotational and translational energy distributions, causing the roaming fraction to vary by a factor of 2 over an energy range of 10 cm(-1).
Article
Chemistry, Physical
Namitha Brijit Bejoy, Prahlad Roy Chowdhury, G. Naresh Patwari
Summary: The release of NO upon photodissociation of nitroaromatic compounds is influenced by the interaction between the NO2 group and substituent in the ortho position. The NO photofragment exhibits a bimodal translational energy distribution, indicating the presence of two distinct NO elimination pathways. The ratio of slow-to-fast NO release is controlled by the hydrogen bonding ability of the ortho substituent, with OH and NH2 favoring the roaming mechanism.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Optics
Xiaolin Wang, Yujun Zheng, Huan Yang
Summary: The dynamics of the nonreactive and abstraction channels for H + MgD and D + MgH reactions at low collision energies are investigated in this study using the quasi-classical trajectory method. It is observed that isotopic effects have significant influences on both the differential cross sections and state distributions. By distinguishing roaming processes into roaming during the reaction and roaming before product, differences in state distributions and isotopic effects are found in these two types of roaming.
EUROPEAN PHYSICAL JOURNAL D
(2022)
Article
Multidisciplinary Sciences
Eun Hyuk Choi, Jong Goo Kim, Jungmin Kim, Hosung Ki, Yunbeom Lee, Seonggon Lee, Kihwan Yoon, Joonghan Kim, Jeongho Kim, Hyotcherl Ihee
Summary: Roaming reaction is a reaction pathway that yields products in the long-range potential region, explaining the unimolecular dissociation and isomerization of various molecules. This study investigates the structural dynamics during a roaming-mediated isomerization process, visualizing atomic movements following frustrated bond fission.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Md Afjal Khan Pathan, Aakash Gupta, Mihai E. Vaida
Summary: In this study, pump-probe spectroscopy combined with mass spectrometry was used to investigate the dynamics of surface photoinduced reactions of CD3I on amorphous cerium oxide films. The experimental results provide insights into the adsorption geometries of CD3I and the formation and regeneration process of the products.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
L. S. D. Jacob, K. L. K. Lee, T. W. Schmidt, K. Nauta, S. H. Kable
Summary: The unimolecular photodissociation dynamics of acetone in the S-1 <- S-0 absorption spectrum have been reinvestigated, with a focus on mechanisms that produce CO. Different mechanisms for CO production were observed at different excitation wavelengths. A new model was proposed to explain the kinetic energy distribution of the secondary CH3 radicals.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Suming An, Sukrit Ranjan, Kaijun Yuan, Xueming Yang, Rex T. Skodje
Summary: A recent experiment at the Dalian Coherent Light Source (DCLS) has revealed significant findings in the photodissociation of water vapor in the vacuum ultraviolet (VUV) spectrum, with a prominent three body dissociation channel observed at shorter wavelengths. Furthermore, the irradiation of a dilute low-temperature gas by unscreened solar radiation leads to a significant increase in O-2 production, particularly relevant for early stage photochemical processing in phenomena such as comet coma. The study also indicates relatively minor modification of equilibrium O-2 concentrations in planetary atmospheres, despite increased O-atom production at high altitudes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jirayu Nirasok, Pannipa Panajapo, Phorntep Promma, Parichart Suwannakham, Kritsana Sagarik
Summary: In this study, the dynamics and mechanisms of photodissociations of glycine conformers were investigated using various computational methods and simulations. The results showed stable conformers in the excited S1 state and provided insights into the dissociation pathways and isomerization processes. Furthermore, the study highlighted the thermally selective reactions that favored the lowest energy conformer as the precursor for the production of reactive and stable molecular products.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Jose L. Guardado, Justin A. Urquilla, Nathanael M. Kidwell, Andrew S. Petit
Summary: This study examines the electronic quenching mechanisms of NO (A(2)sigma(+)) with H2O, revealing rich non-adiabatic dynamics and geometric distortions involved in the process, as well as making predictions about the resulting products. The research provides valuable insights into the detailed theoretical understanding of electronic quenching and offers concrete predictions for future experimental studies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Mathias Steglich, Xiangkun Wu, Andras Bodi, Patrick Hemberger
Summary: The thermal decomposition of dimethyl carbonate (DMC) was studied in the 1100-1700K range, showing similar products and product abundances as dimethyl ether (DME) pyrolysis. The role of different reaction pathways and intermediates was explored through experimental and quantum chemical calculations, providing insights that may aid in the development of combustion models for fuel additives and biofuels.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Enliang Wang, Nora G. Kling, Aaron C. LaForge, Razib Obaid, Shashank Pathak, Surjendu Bhattacharyya, Severin Meister, Florian Trost, Hannes Lindenblatt, Patrizia Schoch, Matthias Kubel, Thomas Pfeifer, Artem Rudenko, Sergio Diaz-Tendero, Fernando Martin, Robert Moshammer, Daniel Rolles, Nora Berrah
Summary: Pump-probe spectroscopy with an extreme ultraviolet (XUV) free-electron laser is used to study ultrafast H2+ and H3+ formation from ethanol. The formation of H2+ and H3+ is triggered by the creation of a dication from the first pulse and disruptively probed by a second pulse. The ratio of H2+ to H3+ increases with time delay at lower photon energies but remains constant at higher photon energy, indicating a competition between electron and proton transfer.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Eva Vos, Sean J. Hoehn, Sarah E. Krul, Carlos E. Crespo-Hernandez, Jesus Gonzalez-Vazquez, Ines Corral
Summary: The photophysics of 4-pyrimidinone, a relative of uracil, was investigated using femtosecond transient absorption spectroscopy and quantum mechanical simulations. Irradiation of the compound with ultraviolet radiation led to its excitation and subsequent decay to the ground state within a few hundred femtoseconds, resulting in the formation of 6-hydroxy-5H-photohydrate and 3-(N-(iminomethyl)imino)propanoic acid as the primary photoproducts in water.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Sonia Marggi Poullain, Luis Rubio-Lago, David V. Chicharro, Aymen Boullagui, Alexandre Zanchet, Ounaies Yazidi, Alberto Garcia-Vela, Luis Banares
Summary: The C-C bond dissociation channel of the ethyl radical was investigated through velocity map imaging and REMPI detection of CH3 fragments produced at 197.4, 199.98, and 201 nm. Up to four dissociation pathways were identified, with the major pathway involving an exit barrier at the conical intersection between the 3p(A) state and a dissociative valence state.
Article
Biochemistry & Molecular Biology
Javier Ortin-Fernandez, Jesus Gonzalez-Vazquez, Lara Martinez-Fernandez, Ines Corral
Summary: This study investigates the absorption spectra and excited state deactivation of deoxyguanosine and its derivative deoxydeazaguanosine in water and methanol using excited state potential energy surfaces and molecular dynamics simulations at the TD-DFT level of theory. The results show that the N by CH exchange in the imidazole ring of deoxyguanosine leads to a small red-shift and slightly faster dynamics. Additionally, changing the solvent from water to methanol significantly hinders the deactivation of both systems to the ground state.
Article
Chemistry, Physical
Kristina F. Chang, Han Wang, Sonia M. Poullain, Jesus Gonzalez-Vazquez, Luis Banares, David Prendergast, Daniel M. Neumark, Stephen R. Leone
Summary: The photodissociation dynamics of alkyl iodides along the C-I bond were investigated using attosecond extreme-ultraviolet (XUV) transient absorption spectroscopy. The study revealed the wave packet bifurcation at a conical intersection and coherent vibrations in the ground state of the molecules. The observations of coherent vibrations indirectly revealed the structural dynamics of the molecules.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Chen Sun, Lubing Bai, Juan Carlos Roldao, Andres Burgos-Caminal, Olivia Borrell-Grueiro, Jinyi Lin, Wei Huang, Johannes Gierschner, Wojciech Gawelda, Luis Banares, Juan Cabanillas-Gonzalez
Summary: Insertion of phenyl units in polymer blends can improve the photoluminescence quantum yields and stimulated emission properties, as well as the utilization of exciton-exciton annihilation.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Pedro Recio, Javier Cachon, Luis Rubio-Lago, David Chicharro, Alexandre Zanchet, Paulo Limao-Vieira, Nelson de Oliveira, Peter C. Samartzis, Sonia Marggi Poullain, Luis Banares
Summary: The photodissociation dynamics and photofragment alignment of bromoiodomethane were studied through experimental and theoretical approaches. The results showed that prompt C-X cleavage competed with fast internal conversion and stochastic dissociation in lower electronic states at an excitation wavelength of 193 nm. The C-Br bond breakage mainly occurs in the 13A ' electronic state through a predissociation pathway.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Pedro Recio, Javier Cachon, Alexandre Zanchet, Sonia Marggi Poullain, Luis Banares
Summary: The photodissociation dynamics of methylamine in the blue edge of the first absorption A-band were studied using pump-probe laser pulses and velocity map imaging. The results showed three different reaction pathways and were supported by computational calculations. Major dissociation occurred through N-H bond cleavage, triggered by a geometrical change and followed by either threshold dissociation, direct dissociation, or internal conversion.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
P. Fernandez-Milan, V. J. Borras, J. Gonzalez-Vazquez, F. Martin
Summary: We used the XCHEM methodology to evaluate total and partial photoionization cross sections, b asymmetry parameters, and molecular frame photoelectron angular distributions (MFPADs) of water molecule. This method considers electron correlation in the electronic continuum, which is crucial for describing Feshbach resonances and their autoionization decay. We identified a large number of Feshbach resonances, including some previously unknown ones, in the energy range of 12.2 to 18.7 eV, and provided their energy positions and widths. These resonances lead to pronounced peaks in the photoionization spectra, some of them remarkably wide (up to 0.2 eV), which should be observable in high-energy resolution experiments. We also showed that asymmetry parameters and MFPADs vary rapidly with photoelectron energy near these peaks, reflecting the interference between direct ionization and autoionization driven by electron correlation, similar to atoms and simpler molecules.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Vicent J. Borras, Jesus Gonzalez-Vazquez, Luca Argenti, Fernando Martin
Summary: Temporal delays extracted from photoionization phases can be determined with attosecond resolution using interferometric methods. However, when photoionization occurs near Feshbach resonances, interference between direct ionization and autoionization poses challenges. In this study, a theoretical framework is presented to account for the electronic and nuclear motion coupling during autoionization in molecules, and it is applied to evaluate time-resolved and vibrationally resolved photoelectron spectra and photoionization phases of N2 under XUV and infrared pulses. Feshbach resonances are found to cause non-Franck-Condon vibrational progressions and photoionization phases that vary with photoelectron energy irrespective of the vibrational state of the remaining molecular cation.
Article
Chemistry, Physical
Javier Cachon, Pedro Recio, Alexandre Zanchet, Sonia Marggi Poullain, Luis Banares
Summary: The photodissociation dynamics of methylamine (CH3NH2) upon photoexcitation in the blue edge of the first absorption A-band are studied. The velocity map images of methyl (CH3) fragment and corresponding translational energy distributions and angular analysis are presented. The results show two different mechanisms: prompt dissociation through conical intersection and slow dissociation on the ground state.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Gilbert Grell, Zhaoheng Guo, Taran Driver, Piero Decleva, Etienne Plesiat, Antonio Picon, Jesus Gonzalez-Vazquez, Peter Walter, Jonathan P. Marangos, James P. Cryan, Agostino Marinelli, Alicia Palacios, Fernando Martin
Summary: X-ray free-electron lasers (XFELs) can provide tunable intense sub-fs pulses in the soft x-ray regime, allowing for time-resolved investigations of attosecond charge migration in molecules. The shot-to-shot variation of XFEL pulses may degrade the observable features, but our calculations show that this variation is negligible compared to the natural damping of the initial molecular geometry. This result provides confidence in the use of XFEL sub-fs pulses for measuring charge migration and other ultrafast charge dynamics.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Chemistry, Physical
Ignacio M. Casasus, Maria E. Corrales, Luis Banares
Summary: This research investigates the multiphoton ionization of methyl iodide using high intensity laser pulses and explores the Stark shift effect. The results show the occurrence of multiple resonances in the ionization process of methyl iodide, involving several Rydberg states.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Roger Y. Bello, Vicent J. Borras, Jesus Gonzalez-Vazquez, Fernando Martin
Summary: The theoretical investigation on the role of Rydberg autoionzing states in interfering one-and two-photon ionization paths in atomic Ar reveals a strong dependence of phase difference and photoelectron angular distributions on photon energy near resonant states. Unlike previous results in atomic Ne, the phase difference in this case shows a smooth dependence on photoelectron emission angle.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Chemistry, Physical
A. Bouallagui, A. Zanchet, L. Banares, A. Garcia-Vela
Summary: The photodissociation pathways of the vinyl radical were investigated using high-level ab initio calculations. Experimental results were analyzed and explained based on potential-energy curves obtained from the calculations. Two-dimensional representations provided insights into the complex photodissociation dynamics and fragmentation mechanisms.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(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)