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237 result(s) for "Morozov, Dmitry"
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Multi-scale molecular dynamics simulations of enhanced energy transfer in organic molecules under strong coupling
Exciton transport can be enhanced in the strong coupling regime where excitons hybridize with confined light modes to form polaritons. Because polaritons have group velocity, their propagation should be ballistic and long-ranged. However, experiments indicate that organic polaritons propagate in a diffusive manner and more slowly than their group velocity. Here, we resolve this controversy by means of molecular dynamics simulations of Rhodamine molecules in a Fabry-Pérot cavity. Our results suggest that polariton propagation is limited by the cavity lifetime and appears diffusive due to reversible population transfers between polaritonic states that propagate ballistically at their group velocity, and dark states that are stationary. Furthermore, because long-lived dark states transiently trap the excitation, propagation is observed on timescales beyond the intrinsic polariton lifetime. These insights not only help to better understand and interpret experimental observations, but also pave the way towards rational design of molecule-cavity systems for coherent exciton transport. Placing an organic material in an optical cavity can enhance exciton transport, but the mechanism is poorly understood. Here, using molecular dynamics simulations, the authors obtained atomistic insights into that mechanism.
Comparative analysis of two paradigm bacteriophytochromes reveals opposite functionalities in two-component signaling
Bacterial phytochrome photoreceptors usually belong to two-component signaling systems which transmit environmental stimuli to a response regulator through a histidine kinase domain. Phytochromes switch between red light-absorbing and far-red light-absorbing states. Despite exhibiting extensive structural responses during this transition, the model bacteriophytochrome from Deinococcus radiodurans (DrBphP) lacks detectable kinase activity. Here, we resolve this long-standing conundrum by comparatively analyzing the interactions and output activities of DrBphP and a bacteriophytochrome from Agrobacterium fabrum (Agp1). Whereas Agp1 acts as a conventional histidine kinase, we identify DrBphP as a light-sensitive phosphatase. While Agp1 binds its cognate response regulator only transiently, DrBphP does so strongly, which is rationalized at the structural level. Our data pinpoint two key residues affecting the balance between kinase and phosphatase activities, which immediately bears on photoreception and two-component signaling. The opposing output activities in two highly similar bacteriophytochromes suggest the use of light-controllable histidine kinases and phosphatases for optogenetics. The bacteriophytochrome DrBphP from Deinococcus radiodurans shows high sequence homology to the histidine kinase Agp1 from Agrobacterium fabrum but lacks kinase activity. Here, the authors structurally and biochemically analyse DrBphP and Agp1, showing that DrBphP is a light-activatable phosphatase.
Thermal disorder prevents the suppression of ultra-fast photochemistry in the strong light-matter coupling regime
Strong coupling between molecules and confined light modes of optical cavities to form polaritons can alter photochemistry, but the origin of this effect remains largely unknown. While theoretical models suggest a suppression of photochemistry due to the formation of new polaritonic potential energy surfaces, many of these models do not account for the energetic disorder among the molecules, which is unavoidable at ambient conditions. Here, we combine simulations and experiments to show that for an ultra-fast photochemical reaction such thermal disorder prevents the modification of the potential energy surface and that suppression is due to radiative decay of the lossy cavity modes. We also show that the excitation spectrum under strong coupling is a product of the excitation spectrum of the bare molecules and the absorption spectrum of the molecule-cavity system, suggesting that polaritons can act as gateways for channeling an excitation into a molecule, which then reacts normally. Our results therefore imply that strong coupling provides a means to tune the action spectrum of a molecule, rather than to change the reaction. The aim of polaritonic chemistry is to control photochemical reactions by placing molecules inside optical cavities. Here, the authors show that this is not directly possible due to thermal disorder, which is unavoidable in real experiments, and polaritons mostly channel molecular excitations.
Disentangling the absorption lineshape of methylene blue for nanocavity strong coupling
Cucurbit[7]uril molecules form non-covalent host – guest complexes with small molecular dyes. In addition, cucurbit[7]uril can also bind gold nanoparticles on gold surfaces with a 0.9 nm gap, creating plasmonic nanocavities for the dyes, with extreme confinement of the electromagnetic field. For methylene blue in such cavities, single molecule strong coupling was inferred from a complete disappearance of a characteristic shoulder in its spectrum, attributed to dimer removal. Yet, the shoulder’s origin remains debated. Using atomistic simulations, we show that it arises from both dimerization and vibronic progression. While cucurbit[7]uril binding removes the dimer contribution, vibronic progression persists. As this conflicts with previous reports, we also measured the spectra. In line with our computations, the shoulder remains visible when cucurbit[7]uril binds methylene blue. These results clarify the spectral features and pave the way for atomistic models of single-molecule strong coupling in nanoparticle-on-mirror cavities.
Examination of critical factors influencing ruminant disease dynamics in the Black Sea Basin
Ruminant production in the Black Sea basin (BSB) is critical for national economies and the subsistence of rural populations. Yet, zoonoses and transboundary animal diseases (TADs) are limiting and threatening the sector. To gain a more comprehensive understanding, this study characterizes key aspects of the ruminant sector in nine countries of the BSB, including Armenia, Azerbaijan, Belarus, Bulgaria, Georgia, Moldova, Romania, Türkiye, and Ukraine. We selected six priority ruminant diseases (anthrax, brucellosis, Crimean Congo haemorrhagic fever (CCHF), foot-and-mouth disease (FMD), lumpy skin disease (LSD), and peste des petits ruminants (PPR)) that are present or threaten to emerge in the region. Standardized questionnaires were completed by a network of focal points and supplemented with external sources. We examined country and ruminant-specific data such as demographics, economic importance, and value chains in each country. For disease-specific data, we analysed the sanitary status, management strategies, and temporal trends of the selected diseases. The shift from a centrally planned to a market economy, following the collapse of the Soviet Union, restructured the ruminant sector. This sector played a critical role in rural livelihoods within the BSB. Yet, it faced significant challenges such as the low sustainability of pastoralism, technological limitations, and unregistered farms. Additionally, ruminant health was hindered by informal animal trade as a result of economic factors, insufficient support for the development of formal trade, and socio-cultural drivers. In the Caucasus and Türkiye, where diseases were present, improvements to ruminant health were driven by access to trading opportunities. Conversely, European countries, mostly disease-free, prioritized preventing disease incursion to avoid a high economic burden. While international initiatives for disease management are underway in the BSB, there is still a need for more effective local resource allocation and international partnerships to strengthen veterinary health capacity, protect animal health and improve ruminant production.
Urinary biomarkers of latent inflammation and fibrosis in children with vesicoureteral reflux
PurposeTo investigate the urinary levels of TGF-β1, VEGF, and MCP-1 as potential biomarkers of latent inflammation and fibrosis in the kidney before and 6 months after correction of vesicoureteral reflux (VUR) in children.MethodsA total of 88 patients (mean age 26 months) with VUR were divided into three groups: group A—patients with grades II–III VUR, conservative treatment; group B—patients with grades III–V VUR, endoscopic correction of VUR; group C—patients with grades III–V VUR, ureteral reimplantation after failed endoscopic correction. Control group included 20 healthy children. Biomarker levels were measured by ELISA. 99mTc-DMSA scintigraphy and renal histology were performed if possible.ResultsAt admission, TGF-β1 was close to control in all study groups, VEGF increased with severity of the disease, and MCP-1 increased in group C. Six months after correction of VUR, despite clinical and laboratory improvement, TGF-β1 and MCP-1 increased while VEGF decreased compared to the admission values in all groups; no amelioration of renal scarring was detected either by 99mTc-DMSA scintigraphy or renal histology.ConclusionThe results support our hypothesis that successful correction of VUR is not sufficient to stop or reduce the latent inflammatory and fibrotic processes that have already started in the kidney regardless of the reflux grade and treatment option. Measuring the urinary levels of TGF-β1, VEGF, and MCP-1 may aid in the development of non-invasive, pathophysiologically relevant approach to diagnosis and monitoring of kidney injury and fibrosis in children with VUR.
Laser-Ultrasonic Testing of the Structure and Properties of Concrete and Carbon Fiber-Reinforced Plastics
This paper discusses the possibility of studying composite materials by non-destructive laser-ultrasonic testing technique. Concrete samples and carbon-epoxy composites were examined, defects located and elastic wave velocities measured. The internal structure of the samples was visualized in 2D images.
Spectral-Luminescent Properties of ZrO2-Y2O3-Pr2O3 Crystals
We studied the spectral-luminescent properties of (ZrO2)0.805(Y2O3)0.188(Pr2O3)0.007 and (ZrO2)0.802(Y2O3)0.195(Pr2O3)0.003 crystals grown by directional melt crystallization in a cold skull. Analysis of the absorption spectra of the crystals suggested the presence of Pr3+ and Pr4+ ions. Measurement of the relative intensities of the luminescence bands corresponding to the 3P0 → 3H4,5, 3P0 → 3F2,3,4, 3P1 → 3H5 and 1D2 → 3H4 optical transitions of the Pr3+ ions, and analysis of luminescence extinction kinetics for the 3P0 and 1D2 levels of the Pr3+ ions, suggests the presence of cross-relaxation (1D2 → 1G4) → (3H4 → 3F4) of the Pr3+ ions in the ZrO2-Y2O3-Pr2O3 crystals.
Assessment of Long-Term Strength of Rocks
In relation to extraction of coal seams at significant depths, the issue of protection of safety equipment against pressure exerted by rock becomes very important. In many surveys of the effects of pressure exerted by rock it was demonstrated that the intensity of stress around the mine works increases the greater the depth of the mine works. However, surveys of technological mine works have shown that the level of deformation of the mine bracing varies in various types of rock at identical depths and no precise rule was established between the increase in pressure exerted by rock and the increasing depth of the mine works.
Renovation of former industrial areas by BREEAM in city of London
The main focus at this article on BREEAM Community scheme which planning of large-scale developments taking into account the use of former industrial areas. Construction on such lands of new modern areas is beneficial for both the developer and the city. In this case, it is ideally possible to show the use of “green” technologies and standards with aim of increasing the environmental situation of the areas, the creation of reactionary zones. The article describes three steps involved in the assessment of sustainability at the masterplanning level and five assessment categories which are considered through appropriate criteria. Was made a diagram of division into types of reconstructed objects and their inherent functions after reconstruction. Considered an example of Renovation of former industrial areas by BREEAM at King’s Cross in London.