Modeling of motion mechanism in the intermediate layer between contacting bodies in compression shear

The conditions of force interaction and friction on the contact between bodies are related to the intermediate layer structure in the contact region, i.e., to the appearance of fracture products or intensive deformation in this region. The subsequent interaction between the bodies occurs through elements of the intermediate layer structure. In the present paper, we determine conditions and the basic mechanism controlling the formation of the interface structure when the interaction between the bodies is implemented through structure elements of the intermediate layer (balls) which are capable of rolling.     

In-Electrospray source Hydrogen/Deuterium exchange coupled to multistage fragmentation for the investigation of the protonation and fragmentation pathways of gas phase ions

Identification of molecules in complex natural matrices relies on matching the fragmentation spectra of ions under investigation and the spectra acquired for the corresponding analytical standards. Currently, there are many databases of experimentally measured tandem mass spectrometry spectra (such as NIST, MzCloud, and Metlin), and considerable progress has been made in the development of software for predicting tandem mass spectrometry fragments in silico using combinatorial, machine learning, and quantum chemistry approaches (such as MetFrag, CFM-ID, and QCxMS). However, the electrospray ionization molecules can be ionized at different sites (protonated or deprotonated), and the fragmentation spectra of such ions are different. Here, we are using the combination of the in-ESI source hydrogen/deuterium exchange reaction and MSⁿ fragmentation for the investigation of the fragmentation pathways for different protomers of organic molecules. It is shown that the distribution of the deuterium in the fragment ions reflects the presence of different protomers. For several molecules, the distribution of deuterium was traced up to the MS⁵ level of fragmentation revealing many unusual and unexpected effects. For example, we investigated the loss of HF from the ciprofloxacin and norfloxacin ions and observed that for ions protonated at –COOH group, the eliminating hydrogen always comes from –NH group. When ions are protonated at another site, the elimination of hydrogen with a probability of 30% occurs from the –NH group, and with a probability of 70%, it originates from other sites on the molecule. Such effects were not described previously. Quantum chemical simulation was used for the verification of the protonated structures and simulation of the corresponding fragmentation spectra.     

Effect of High-Lying Resonances on Cross Sections for Solar-Neutrino Capture by $${}^{\mathbf{127}}$$ I Nuclei

Physics of Atomic Nuclei - The resonance structure of the charge-exchange strength function $$S(E)$$ and its effect on the cross sections for solar-neutrino capture by $${}^{127}$$ I nuclei are...     

Effect of the carbon atom coordination on the thermoactivated motion of the carbon-bonded trichloromethyl group

The reorientational motion of the trichloromethyl group depending on the environment of the carbon atom is considered based on the chlorine-35 nuclear quadrupole resonance (NQR) data. The study is performed for CCl₃ groups bonded to tri- and tetracoordinated carbon atoms in the crystalline compounds CCl₃CCl=NR (R = CH₂C₆H₅ and CCl₃CCl₃) and CCl₃CXClN=CClC₆H₄NO_2-n (X = H and Cl).₃₅Cl NQR studies of thermoactivated motion in 70 solid trichloromethyl-containing compounds are summarized. The ranges of activation energies of CCl₃ reorientations at tri- and tetracoordinated carbon atoms were determined to be 10-50 and 30-90 kJ/mole, respectively, the activation energy being markedly greater in the latter case. CCl₃ reorientations may be completely frozen by the bulky substituents which may be present along with CCl₃ in the tetracoordinated carbon bonds. Translated fromZhurnal Strukturnoi Khimii, Vol. 41, No. 4, pp. 737-746, July-August, 2000     

Thermodynamic characteristics of praseodymium in the gallium–aluminum eutectic melt

The Ga–Al eutectic melt saturated with praseodymium was studied in the temperature range 572–1076 K by electromotive force (emf) method relative to the reference electrode (In_L + PrIn₃, where L is the liquid phase) in a LiCl–KCl–CsCl eutectic electrolyte. The partial molar thermodynamic functions (enthalpy, entropy, and Gibbs energy) of praseo dymium in a Ga–Al eutectic melt were calculated. According to the emf measurements of the two-phase Pr–Ga–Al_L + intermetallic compound alloys equilibrated with the Ga–Al eutectic melt saturated with praseodymium, there are intermetallic compounds PrGa₆, PrGa₄, and Pr_0.22Ga_0.78(PrGa₂) in the temperature ranges 572–741, 741–883, and 883–1076 K, respectively.     

Oligonucleotide-Addressed Covalent 3′-Terminal Derivatization of Small RNA Strands for Enrichment and Visualization

The HEN1 RNA 2′-O-methyltransferase plays important roles in the biogenesis of small non-coding RNAs in plants and proved a valuable tool for selective transfer of functional groups from cofactor analogues onto miRNA and siRNA duplexes in vitro. Herein, we demonstrate the versatile HEN1-mediated methylation and alkylation of small RNA strands in heteroduplexes with a range of complementary synthetic DNA oligonucleotides carrying user-defined moieties such as internal or 3′-terminal extensions or chemical reporter groups. The observed DNA-guided covalent functionalization of RNA broadens our understanding of the substrate specificity of HEN1 and paves the way for the development of novel chemo-enzymatic tools with potential applications in miRNomics, synthetic biology, and nanomedicine.     

Stability, Paths, and Dynamic bending of a Blunt Body of Revolution Penetrating into an Elastoplastic Medium

The deep penetration of a thin body with a blunt nose and rear into a lowstrength medium is explored. The motion of the body is described by a system of autonomous integrodifferential equations using the physical model of a separated asymmetric flow over the body and the localinteraction method. An analytical calculation of the Lyapunov stability boundary for straightline motion is performed for bodies with a parabolic meridian. The dependences of the dynamic stability of the body on various parameters are studied numerically. Curved motion paths are constructed in the region of instability, and the classification of paths proposed in previous studies of the motion of pointed bodies is confirmed. It is shown that an reverse ejection is possible when a blunt impactor enters a semiinfinite target. It is established that there is a fundamental possibility of attaining a path close to a specified one and that there is a weak dependence of motion characteristics with a developed separation on the separation angle. Examples are given of calculations of the evolution of the lateral load, the transverse force and moment, and the strength margin of the body using the theory of dynamic bending of a nonuniform rod.