“Trapped fraction” effect in microfuel with plutonium fuel

Results of the investigation into the thermodynamics of two types of microfuel (with oxygen getter and without it) with plutonium fuel for various degrees of burnup are presented. The behavior of the trapped fraction of Ag, Ce, Cd, Cs, La, Mo, Pu, Pd, Ru, Sr, Te, and Y is investigated. The fraction of any fission product bound into stable chemical compounds with other components of the system and excluded from the diffusion process is called the trapped fraction. An abrupt increase in the trapped fraction of cesium and, correspondingly, a decrease in free cesium during the burnup of ～26% FIMA (fissions per initial metal atom) or more are found for the microfuel containing no oxygen getter. This leads to a substantial nonlinear burnup dependence of the trapped fraction and should be the cause of an abrupt decrease in the Cs output from the microfuel. It seems likely that the found effect is associated with the formation of carbonate Cs₂CO₃ in the plutonium fuel. In the case of microfuel containing the oxygen getter, no formation of cesium carbonate occurs and the trapped fraction of cesium is almost independent of the burnup.     

Forward physics of hadronic colliders

These lectures were given at the Baikal Summer School on Physics of Elementary Particles and Astrophysics in July 2012. They can be viewed as a concise introduction to hadronic diffraction, to the physics of the Pomeron and related topics.     

Quantum chemical calculations for the hydration of model silica modified by aliphatic amines

Various basis sets and methods for quantum-chemical calculations are analyzed, and the effect of the number of diffusion and polarization functions on geometry and energy characteristics of systems that simulate the surface of silica modified by aliphatic amines is studied. The contribution from correlation effects and the superposition error of the basis set to the values of the energy characteristics of the hydration of model objects is evaluated. A section of an aminosilica surface was hydrated in simulation. Conclusions as to the existence of arched structures on the surface of aminosilica that include amino and silanol groups are confirmed.     

Quantum-chemical calculations of the relative stability of the keto-enol tautomers of 5-chlorouracyl

Relative energies (by MP4(SQTQ)/def2-TZVPP) for 13 tautomeric conformers of 5-chlorouracyl in the gas phase and in solution with consideration of nonspecific solvation in water are calculated. The geometrical parameters of the calculated conformers are analyzed. A stability series of tautomers with respect to the diketo form is obtained. It is shown that nonspecific solvation leads to changes in the stability series.     

Reverse fragment based drug discovery approach via simple estimation of fragment contributions

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Hierarchical structure of SERS substrates possessing the silver ring morphology

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Anharmonic Bloch Oscillation of Electrons in Biased Superlattices

The oscillatory motion of electrons in a periodic potential under a constant applied electric field, known as Bloch oscillations (BO), is one of the most striking and intriguing quantum effects and was predicted more than eighty years ago. Oscillating electrons emit electromagnetic radiation and here we consider this BO effect for emission in the THz region. To date, it has been assumed that the Bloch oscillation of an electron is anharmonic oscillation, therefore with radiation emitted at the single Bloch frequency. We analyze scenarios when Bloch oscillations can be accompanied by the emission of radiation not only at the Bloch frequency but also with double and triple Bloch frequencies. The first scenario means that electrons could jump over neighboring Stark states. The second scenario of anharmonic emission is coupled to an opening of the minigap in the miniband.     

Photoactivation of fluorescence of rhodamine dyes in the presence of haloalkanes

Organic halogen derivatives, viz., hexachloroethane, 2,2,2-trichloroethanol, 2,2,2-tribromoethanol, butyl trichloroacetate, 2,2,2-trichloroethyl methacrylate, can efficiently activate fluorescence of lactone forms of rhodamine dyes by UV irradiation through the UFS-1 light filter in both solutions and polymer poly(methyl methacrylate) films. This ability is also typical of the copolymer of methyl methacrylate and 2,2,2-trichloroethyl methacrylate, which is promising for the development of detecting media for archive optical data storage with fluorescent readout.