Kvant (Slovakia)

Molecular dynamics simulations have become an essential tool in the study of soft matter and biological macromolecules. The large amount of high-dimensional data produced by such simulations does not immediately elucidate the atomistic mechanisms that underlie complex materials and molecular processes. Analysis of these simulations is complicated: the dynamics intrinsic to soft matter simulations necessitates careful application of specific, and often complex, algorithms to extract meaningful molecular scale understanding. There is an ongoing need for high-quality, automated computational workflows to facilitate this analysis in a reproducible manner with minimal user input. In this work, we introduce a series of molecular simulation analysis tools for investigating interfaces, molecular interactions (including ring-ring stacking), and self-assembly. In addition, we include a number of auxiliary tools, including a useful function to unwrap molecular structures that are greater than half the length of their corresponding simulation box. These tools are contained in the PySoftK software package, making application of these algorithms straightforward for the user. These new simulation analysis tools within PySoftK will support high-quality, reproduce analysis of soft matter and biomolecular simulations to bring about new predictive understanding in nano- and biotechnology.

The second part of this paper compares modeling and experimental results with the Huber–Mises plasticity theory during the axisymmetric settlement of EP742-ID alloy samples with various ratios of initial d0/h0 sizes. The influence of initial sizes on the strain-stress state of model experimental samples and virtual workpieces is estimated. Settlement modeling results are given for ∅15 mm cylindrical samples and ∅300 mm workpieces made of EP742-ID heat-resistant nickel alloy with various ratios of initial similar sizes with the substantiation of choosing average stress and equivalent deformation as internal factors that determine microstructure formation. It is shown that compression axial tension component values in the center of samples under initial plastic deformation of 0,2 % are increased by more than 1,5 times with the higher d0/h0 ratio. Experimental and calculated values of offset yield strength, axial and radial stresses are obtained at a compression temperature of 1050 °C depending on d0/h0. The paper reviews the influence of the degree of deformation and the ratio of initial sizes on the distribution of average stress and equivalent deformation along the radius of the mid-height of meridian sections of the ∅15 mm settled (experimental) samples and ∅300 mm virtual workpieces. The paper describes general microstructure forecasting principles for applications that use process modeling software packages when developing settlement modes for disk workpieces made of heat-resistant nickel alloys. Special attention is paid to the fact that modeling methods must be theoretically proved and experimentally confirmed.

Представлена структурная схема базового стабилизатора постоянного напряжения, рассмотрены способы ее совершенствования. Отмечено, что стабилизаторы постоянного напряжения, разработанные в соответствии со структурной базовой схемой, успешно применяются в современных оптико-электрических и радиолокационных системах. Приведены сравнительные характеристики применяемых стабилизаторов постоянного напряжения, которые подтверждают существенные преимущества предложенных способов их совершенствования.

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