Article
Chemistry, Physical
Kevin Carter-Fenk, Britta A. Johnson, John M. Herbert, Gregory K. Schenter, Christopher J. Mundy
Summary: A new simulation method is used to directly study the generation of hydrated electrons from the charge-transfer-to-solvent state. The simulations reveal a two-step process involving ionization and solute reorganization leading to the equilibrated ground state of the solvated electron. This methodology has implications for photochemical electron transfer processes in solution, with potential application in photocatalysis and energy transfer.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Daniel R. Ramos, Paul G. Furtmueller, Christian Obinger, Moises Canle, M. Isabel Fernandez, M. Victoria Garcia, J. Arturo Santaballa
Summary: MPO is an enzyme mainly expressed in the azurophilic granules of neutrophils, and it plays a role in the defense against pathogens by catalyzing the formation of reactive oxygen species. Research shows that ionizing radiation affects MPO activity at peripheral functional groups rather than at its core structure. These findings are important for understanding the resistance mechanism of our innate anti-pathogenic defense system and for developing therapeutic strategies for autoimmune diseases.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY
(2022)
Article
Chemistry, Physical
Christian Velten, Wolfgang A. Tome
Summary: Monte Carlo particle transport codes are used to simulate the radiolysis of water and the subsequent evolution of molecular species. A modular counter implementation is developed to track molecule counts in space and time. The validation shows the effectiveness of this custom counter in homogeneous and simplistic split geometries.
RADIATION PHYSICS AND CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Kamila J. Szafulera, Radoslaw A. Wach, Piotr Ulanski
Summary: This study focuses on the initial steps of radiation-induced cross-linking polymerization of Dex-MA in water and determines the rate constants of hydroxyl radicals (·OH) and hydrated electrons (e(aq)(-)) with various samples of Dex-MA. The rate constants are found to depend on both the molecular weight and degree of substitution (DS). The obtained kinetic data and their interpretation are expected to be useful for the controlled synthesis of polysaccharide-based hydrogels and nanogels.
Article
Materials Science, Ceramics
Sebastien Kerisit, Thiruvillamalai Mahadevan, Jincheng Du
Summary: By developing a patchy particle model of hydrated amorphous silica, researchers have successfully addressed the issue of reproducing the residual rate of glass corrosion in MC simulations. While the model cannot simultaneously replicate the structure and dynamics of the systems of interest with a single set of parameters, it effectively describes the connectivity of hydrated amorphous silica structures and the local coordination geometry of individual species.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Chemistry, Physical
Pauf Neupane, Ankita Katiyar, David M. Bartels, Ward H. Thompson
Summary: In this study, simulations were conducted to calculate the distribution of vertical detachment energy of the hydrated electron, in order to test the hypothesis that non-Gaussian behavior of hydrated electron structure fluctuations contributes to the failure of Marcus theory. The results suggest that non-Gaussian behavior may be a possible factor, but it is not sufficient to explain the failure of Marcus theory. Therefore, other explanations are needed.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Engineering, Environmental
Benjamin D. Fennell, Douglas Fowler, Stephen P. Mezyk, Garrett McKay
Summary: Advanced reduction processes (ARP) have gained attention for PFAS treatment, but the effect of DOM on e(aq)(-) availability is not well understood.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Applied
Panagiotis D. Kolokathis, Thomas Nonnen, Gerrit Fueldner, George K. Papadopoulos
Summary: A sequence of structural phases in ALPO4-5, from 4-coordinated to 6-coordinated and 5-coordinated aluminum atoms, was identified through density functional theory calculations and Rietveld refinement of XRD patterns. The thermodynamics of sorbed water at different chemical potentials were modeled using grand canonical Monte Carlo computations, explaining the hysteresis loop observed in literature isotherms during sorption-desorption cycles. Molecular dynamics simulations predicted the impact of hydrated phases on sorbate water diffusivity and calculated collective diffusivities for transport coefficients.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Radiology, Nuclear Medicine & Medical Imaging
Yasmine Ali, Lucas Auzel, Caterina Monini, Kateryna Kriachok, Jean Michel Letang, Etienne Testa, Lydia Maigne, Michael Beuve
Summary: This study benchmarked two Monte Carlo track structure codes, Geant4-DNA and LPCHEM, for estimating the biological effects of ions during radiation therapy treatments. The results showed that the specific energy spectra and chemical yields obtained by the two codes were in good agreement, with LPCHEM being faster and having slightly faster recombination than Geant4-DNA.
Article
Astronomy & Astrophysics
Sergio Pilling, Mauricio Tizziani Pazianotto, Lucas Alves de Souza
Summary: In molecular clouds, heavy ions have lower energy deposition compared to light particles, resulting in a lower temperature increase and protons being the dominant agent in energy delivery and cloud heating.
ASTROPHYSICAL JOURNAL
(2021)
Article
Chemistry, Physical
Gaetano Calogero, Domenica Raciti, Pablo Acosta-Alba, Fuccio Cristiano, Ioannis Deretzis, Giuseppe Fisicaro, Karim Huet, Sebastien Kerdiles, Alberto Sciuto, Antonino La Magna
Summary: Researchers propose a fully atomistic simulation method for ultraviolet nanosecond laser annealing (LA) to study complex 3D nanostructured systems. The methodology is validated through benchmarks against phase-field models and experimental data, and provides insights into the formation, deformation, and coalescence of liquid nuclei during irradiation.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Haibei Huang, Lijuan Xue, Gang Lu, Shibo Cheng, Yuxiang Bu
Summary: We investigate the structures of hydrated electrons (e(aq)(-)) in clathrate hydrates (CHs), a solid phase of water. Using various computational methods, we find that e(aq)(-) can form a node in CHs, which is a H2O defect composed of four unsaturated hydrogen bonds. The guest molecules in CHs can alter the electronic structure of the e(aq)(-)@node, leading to experimentally observed optical absorption spectra. These findings extend our understanding of hydrated electrons in porous aqueous systems.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Katsumi Tanimura, Hiroshi Tanimura, Jun'ichi Kanasaki
Summary: We investigate the ultrafast relaxation of photoinjected electrons in the I' valley of InP using time- and angle-resolved photoemission spectroscopy. The study reveals that the quasithermalization of electron distribution requires a delay of several hundreds of femtoseconds, and is established under specific conditions.
Article
Radiology, Nuclear Medicine & Medical Imaging
Wook-Geun Shin, Jose Ramos-Mendez, Ngoc Hoang Tran, Shogo Okada, Yann Perrot, Carmen Villagrasa, Sebastien Incerti
Summary: This paper investigates the impact of the pre-chemical stage on water radiolysis simulation using the Geant4-DNA toolkit, finding that the new pre-chemical models provide better agreement with literature data, especially for 'OH radicals and H2O2. The revised chemistry constructor G4EmDNAChemistry_option3 is now available in Geant4-DNA version 10.7.
PHYSICA MEDICA-EUROPEAN JOURNAL OF MEDICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Takeshi Kai, Tomohiro Toigawa, Yusuke Matsuya, Yuho Hirata, Tomoya Tezuka, Hidetsugu Tsuchida, Akinari Yokoya
Summary: This study investigates the transient dynamics of an ejected electron produced in water using a time-dependent first-principles simulation code. The results show that the early formation of the electron involves thermalization and delocalization, which depend on the amount of energy deposition to water. These findings are crucial for understanding the process of energy deposition leading to chemical reactions in water photolysis or radiolysis.
Article
Chemistry, Physical
Zhe Liu, Zhong Fang, Yusa Muroya, Haiying Fu, Yu Yan, Yosuke Katsumura, Mingzhang Lin
CHEMICAL PHYSICS LETTERS
(2016)
Article
Chemistry, Multidisciplinary
Hanqin Weng, Fan Liao, Mozhen Wang, Mingzhang Lin, Xuewu Ge
Article
Nuclear Science & Technology
Zhe Liu, Zhong Fang, Liang Wang, Hui He, Ming-Zhang Lin
NUCLEAR SCIENCE AND TECHNIQUES
(2017)
Article
Engineering, Chemical
Fuhai Li, Yun Shang, Zuoming Ding, Hanqin Weng, Jiaxin Xiao, Mingzhang Lin
SEPARATION AND PURIFICATION TECHNOLOGY
(2017)
Article
Chemistry, Multidisciplinary
Fuhai Li, Hanqin Weng, Yun Shang, Zuoming Ding, Zheng Yang, Sheng Cheng, Mingzhang Lin
Article
Chemistry, Physical
S. Sanguanmith, Y. Muroya, J. Meesungnoen, M. Lin, Y. Katsumura, L. Mirsaleh Kohan, D. A. Guzonas, C. R. Stuart, J. -P. Jay-Gerin
CHEMICAL PHYSICS LETTERS
(2011)
Article
Biochemistry & Molecular Biology
Shinichi Yamashita, Gerard Baldacchino, Takuya Maeyama, Mitsumasa Taguchi, Yusa Muroya, Mingzhang Lin, Atsushi Kimura, Takeshi Murakami, Yosuke Katsumura
FREE RADICAL RESEARCH
(2012)
Article
Chemistry, Physical
Haiying Fu, Mingzhang Lin, Yosuke Katsumura, Yusa Muroya
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
(2011)
Article
Chemistry, Physical
Mohamed Larbi Hioul, Mingzhang Lin, Jacqueline Belloni, Nassira Keghouche, Jean-Louis Marignier
JOURNAL OF PHYSICAL CHEMISTRY A
(2014)
Article
Biology
Kuniki Hata, Ayumi Urushibara, Shinichi Yamashita, Mingzhang Lin, Yusa Muroya, Naoya Shikazono, Akinari Yokoya, Haiying Fu, Yosuke Katsumura
JOURNAL OF RADIATION RESEARCH
(2015)
Article
Chemistry, Physical
Sunuchakan Sanguanmith, Jintana Meesungnoen, Yusa Muroya, Mingzhang Lin, Yosuke Katsumura, Jean-Paul Jay-Gerin
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2012)
Article
Chemistry, Physical
L. K. Wan, J. Peng, M. Z. Lin, Y. Muroya, Y. Katsumura, H. Y. Fu
RADIATION PHYSICS AND CHEMISTRY
(2012)
Article
Biology
Wei-Qun Shi, Hai-Ying Fu, Patricia L. Bounds, Yusa Muroya, Ming-Zhang Lin, Yosuke Katsumura, Yu-Liang Zhao, Zhi-Fang Chai
RADIATION RESEARCH
(2011)
Review
Chemistry, Multidisciplinary
Haiying Fu, Mingzhang Lin, Yusa Muroya, Yosuke Katsumura
RESEARCH ON CHEMICAL INTERMEDIATES
(2012)
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)