ALBERT

Description: Among the radicals (hydroxyl radical (•OH), hydrogen atom (H•), and solvated electron (esol−)) that are generated via water radiolysis, •OH has been shown to be the main transient species responsible for radiation damage to DNA via the indirect effect. Reactions of these radicals with DNA-model systems (bases, nucleosides, nucleotides, polynucleotides of defined sequences, single stranded (ss) and double stranded (ds) highly polymeric DNA, nucleohistones) were extensively investigated. The timescale of the reactions of these radicals with DNA-models range from nanoseconds (ns) to microseconds (µs) at ambient temperature and are controlled by diffusion or activation. However, those studies carried out in dilute solutions that model radiation damage to DNA via indirect action do not turn out to be valid in dense biological medium, where solute and water molecules are in close contact (e.g., in cellular environment). In that case, the initial species formed from water radiolysis are two radicals that are ultrashort-lived and charged: the water cation radical (H2O•+) and prethermalized electron. These species are captured by target biomolecules (e.g., DNA, proteins, etc.) in competition with their inherent pathways of proton transfer and relaxation occurring in less than 1 picosecond. In addition, the direct-type effects of radiation, i.e., ionization of macromolecule plus excitations proximate to ionizations, become important. The holes (i.e., unpaired spin or cation radical sites) created by ionization undergo fast spin transfer across DNA subunits. The exploration of the above-mentioned ultrafast processes is crucial to elucidate our understanding of the mechanisms that are involved in causing DNA damage via direct-type effects of radiation. Only recently, investigations of these ultrafast processes have been attempted by studying concentrated solutions of nucleosides/tides under ambient conditions. Recent advancements of laser-driven picosecond electron accelerators have provided an opportunity to address some long-term puzzling questions in the context of direct-type and indirect effects of DNA damage. In this review, we have presented key findings that are important to elucidate mechanisms of complex processes including excess electron-mediated bond breakage and hole transfer, occurring at the single nucleoside/tide level.

Description: With their constantly increasing peak performance and memory capacity, modern supercomputers offer new perspectives on numerical studies of open many-body quantum systems. These systems are often modeled by using Markovian quantum master equations describing the evolution of the system density operators. In this paper, we address master equations of the Lindblad form, which are a popular theoretical tools in quantum optics, cavity quantum electrodynamics, and optomechanics. By using the generalized Gell–Mann matrices as a basis, any Lindblad equation can be transformed into a system of ordinary differential equations with real coefficients. Recently, we presented an implementation of the transformation with the computational complexity, scaling as O(N5logN) for dense Lindbaldians and O(N3logN) for sparse ones. However, infeasible memory costs remains a serious obstacle on the way to large models. Here, we present a parallel cluster-based implementation of the algorithm and demonstrate that it allows us to integrate a sparse Lindbladian model of the dimension N=2000 and a dense random Lindbladian model of the dimension N=200 by using 25 nodes with 64 GB RAM per node.

Description: One of the most important features of the three-way catalysts is their long-term stability. However, quite often, promising catalytic compositions with excellent activity become deactivated after a relatively short period of exploitation due to various reasons. Therefore, a study on the onboard regeneration of the deactivated three-way catalysts remains its actuality. The present work is mainly focused on the self-regeneration effect of the rhodium-containing component. Aging of the catalysts in the standard and model engine braking regimes revealed the difference in the catalytic performance. Deactivated rhodium species turned to the active state as a result of rapid cooling in air flow from 1200 to 600 °C. The regenerated catalyst shows improved activity towards NOx reduction and, therefore, widened operation window, which indicates higher accessibility of the rhodium species. X-ray diffraction analysis of the aged catalysts does not reveal any noticeable phase changes. Contrary, significant changes in the Rh oxidation state were registered by X-ray photoelectron spectroscopy. The observed effect opens new horizons for the development of the onboard purification systems with prolonged exploitation lifetime.

Description: Gold nanoparticles are known to cause a radiosensitizing effect, which is a promising way to improve radiation therapy. However, the radiosensitization mechanism is not yet fully understood. It is currently assumed that gold nanoparticles can influence various physical, chemical, and biological processes. Pulse radiolysis is a powerful tool that can examine one of the proposed effects of gold nanoparticles, such as increased free radical production. In this work, we shed light on the consequence of ionizing radiation interaction with gold nanoparticles by direct measurements of solvated electrons using the pulse radiolysis technique. We found that at a therapeutically relevant gold concentration (

Description: The ability of gold nanoparticles (AuNPs) to catalyze reactions involving radicals is poorly studied. However, AuNPs are used in applications where chemical reactions involving transient radicals occur. Herein, we investigate AuNPs’ catalytic effect on 2-propanol oxidation and acetanilide hydroxylation in aqueous solutions under ionizing radiation at room temperature. In both cases, the presence of AuNPs led to selective oxidation of organic radicals, significantly changing the products’ composition and ratio. Based on these observations, we stress how AuNPs’ catalytic activity can affect the correctness of reactive oxygen species concentration determination utilizing organic dyes. We also provide a discussion on the role of AuNPs’ catalytic activity in the radiosensitization effect actively studied for radiotherapy.