Reaction of 3,6-di(<Emphasis Type="Italic">tert</Emphasis>-butyl)-1,2-benzoquinone with terminal alkylacetylenes in the presence of phosphorus trichloride

A reaction of 3,6-di(tert-butyl)-1,2-benzoquinone with alkynes in the presence of phosphorus trichloride leads to a predominant formation of 4-alkyl- and 4-haloalkyl-5,8-di(tert-butyl)-2,6-dichloro-2 H- benzo[e][1,2]oxaphosphinine 2-oxide. An ipso-substitution of the tert-butyl group at ortho-position to the oxygen atom of the benzophosphinine system with the formation of 4-alkyl-5- tert-butyl-2,8-dichloro-2 H-benzo[e][1,2]oxaphosphinine 2-oxide was the minor route of the reaction with alkylacetylenes. Molecular structures of 4-butyl-5,8-di( tert-butyl)-2,6-dichloro-2 H- benzo[e][1,2]oxaphosphinine 2-oxide and 5,8-di( tert-butyl)-2,6-dichloro-4-hexyl-2 H-benzo[e][1,2]oxaphosphinine 2-oxide were studied by X-ray analysis.     

Magnetization reversal of elliptic Co/Si/Co nanodisks in the field of a magnetic-force microscope probe

The processes of local magnetization reversal of elliptic Co/Si/Co nanodisks under the action of a nonuniform magnetic field of a magnetic-force microscope (MFM) probe have been investigated. The specific features of the distribution of the phase MFM contrast from particles with ferromagnetic and antiferromagnetic configurations of the magnetic moments in neighboring Co layers have been discussed. It has been shown experimentally that, under the action of the probe field, there occur orientational transitions of two types: transitions from the ferromagnetic configuration to the antiferromagnetic configuration due to the reorientation of the magnetization of the upper layer and transitions in the antiferromagnetic configuration with a change in the orientation of the magnetic moment in both ferromagnetic layers. The presented results of micromagnetic simulation of the processes of transformation of the magnetization in such particles under the action of the MFM probe field explain the main regularities of the magnetization reversal processes.     

Orbital magnetic moment of a quantum well and a quantum dot in crossed magnetic and electric fields

A new physical effect, namely, oscillations of the orbital magnetic moment with a change in the electric field strength in two types of nanostructures, has been predicted. Explicit analytical expressions for the orbital magnetic moment of a quantum well and a quantum dot in crossed magnetic and electric fields have been derived. The oscillations of the orbital magnetic moment with a change in the electric and magnetic fields have been studied. The oscillation periods in both the electric and magnetic fields have been found and the limiting cases of the strong magnetic and quantum confinement effects have been considered.     

Numerical modeling of the motion of a torsion balance in the problem of measuring the Newtonian gravitational constant

The motion of a torsion balance with five degrees of freedom has been numerically simulated. It has been shown that the oscillations along the swing degrees of freedom are excited by the random noise of the seismic origin and their amplitude varies with time. It has been shown also that the nonlinear couplings between the swing and torsion degrees of freedom result in the appearance of combination oscillations. The methods for effectively suppressing these combination oscillations have been considered.     

Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method

The fragment molecular orbital method in GAMESS is parallelized in a multithreaded OpenMP implementation combined with the MPI version of the two-level generalized distributed data interface. The energy and analytic gradient in gas phase and the polarizable continuum model of solvation are parallelized in this hybrid three-level scheme, achieving a large memory footprint reduction and a high parallel efficiency on Intel Xeon Phi processors. The parallel efficiency is demonstrated on the Stampede2 and Theta supercomputers using up to 2048 nodes (262 144 threads).