NUMERICAL STUDY OF THE EFFECT OF MUTUAL ORIENTATION OF OLIGOMER MACROMOLECULES ON THEIR DESTRUCTION UNDER ULTRASONIC CAVITATION

Исследование механизма разрушения макромолекул под действием ультразвуковой кавитации представляет собой важную задачу. На сегодняшний день известен механизм разрушения макромолекул, основанный на том, что в условиях ультразвуковой кавитации создаются микроскопические зоны экстремально высоких давлений, в которых повышается вероятность актов разрыва макромолекулы. Разрыв происходит тогда и только тогда, когда относительная скорость при соударении макромолекул между собой превышает критическое значение. За счёт кавитации доля макромолекул, относительная скорость которых превышает критическое значение, увеличивается. В статье описана предложенная численная модель, которая предназначена для выявления молекулярных весов образуемых фрагментов при соударении. Предложен способ уменьшения количества неизвестных функций в 4 раза по сравнению с полной системой уравнений механики мономерных звеньев, основанный на симметрии в предлагаемой постановке задачи. Численно исследовано влияние взаимной ориентации макромолекул олигомеров на количество образуемых фрагментов. Полученные результаты могут служить ориентиром для развития макроскопической кинетической модели эволюции фракционного состава мономерных звеньев (эволюции концентраций мономерных звеньев различных типовых весов). The study of the mechanism of destruction of macromolecules under the action of ultrasonic cavitation is an important task. To date, the mechanism of destruction of macromolecules is known, based on the fact that microscopic zones of extremely high pressures are created in the conditions of ultrasonic cavitation, in which the probability of acts of rupture of the macromolecule increases. A rupture occurs if and only if the relative velocity when macromolecules collide with each other exceeds a critical value. Due to cavitation, the proportion of macromolecules whose relative velocity exceeds the critical value increases. The article describes the proposed numerical model, which is designed to identify the molecular weights of the fragments formed during collision. A method is proposed to reduce the number of unknown functions by 4 times compared to the complete system of equations of mechanics of monomeric links, based on symmetry in the proposed formulation of the problem. The effect of the mutual orientation of oligomer macromolecules on the number of fragments formed has been numerically investigated. The results obtained can serve as a guideline for the development of a macroscopic kinetic model of the evolution of the fractional composition of monomeric units (the evolution of concentrations of monomeric units of various typical weights).

An approach to the evaluation of mutual resistances of vibrators in the construction of a logoperiodic antenna of double polarization

В данной работе приведены результаты теоретического исследования взаимного влияния двух вибраторов, произвольно ориентированных в пространстве. Авторы на основе метода наведенных ЭДС определили касательную составляющую электрического поля, создаваемого одним из вибраторов в месте расположения второго. С использованием данного выражения авторы предложили три способа оценки взаимного сопротивления системы двух скрещенных симметричных вибраторов. Сравнив способы по точности вычислений и затрачиваемому машинному времени, авторы выделили один из предложенных способов для проведения модельных исследований. Особенностью предложенного способа является возможность обобщения расчетного выражения не только для случая скрещенных вибраторов, но и для случаев вибраторов, расположенных в параллельных плоскостях и перпендикулярных одной и той же прямой. Поскольку указанные случаи охватывают все возможные варианты взаимной ориентации вибраторов в конструкции логопериодической антенны двойной поляризации, то предложенный подход может быть использован при проведении модельных исследований направленных свойств логопериодической антенны и оценки уровня кросс-поляризации. The results of two arbitrarily oriented in space vibrators mutual influence theoretical study are presents in this paper. Based on the method of induced EMF, the authors determined the tangential component of the electric field created by one of the vibrators at the location of the second one. Using this expression, the authors proposed three ways to evaluate the mutual resistance of a system of two crossed symmetrical vibrators. Comparing the methods by the accuracy of calculations and the machine time spent, the authors identified one of the proposed methods for conducting model studies. A feature of the proposed method is the possibility of generalizing the calculated expression not only for the case of crossed vibrators, but also for the cases of vibrators located in parallel planes and perpendicular to the same straight line. Since these cases cover all possible variants of mutual orientation of vibrators in the construction of a logoperiodic antenna of double polarization, the proposed approach can be used in conducting model studies of directional properties of a logoperiodic antenna and assessing the level of cross-polarization.

Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics

The saponin escin, extracted from horse chestnut seeds, forms adsorption layers with high viscoelasticity and low gas permeability. Upon deformation, escin adsorption layers often feature surface wrinkles with characteristic wavelength. In previous studies, we investigated the origin of this behavior and found that the substantial surface elasticity of escin layers may be related to a specific combination of short-, medium-, and long-range attractive forces, leading to tight molecular packing in the layers. In the current study, we performed atomistic molecular dynamics simulations of 441 escin molecules in a dense adsorption layer with an area per molecule of 0.49 nm2. We found that the surfactant molecules are less submerged in water and adopt a more upright position when compared to the characteristics determined in our previous simulations with much smaller molecular models. The number of neighbouring molecules and their local orientation, however, remain similar in the different-size models. To maintain their preferred mutual orientation, the escin molecules segregate into well-ordered domains and spontaneously form wrinkled layers. The same specific interactions (H-bonds, dipole–dipole attraction, and intermediate strong attraction) define the complex internal structure and the undulations of the layers. The analysis of the layer properties reveals a characteristic wrinkle wavelength related to the surface lateral dimensions, in qualitative agreement with the phenomenological description of thin elastic sheets.

Stability of supratransmission waves in a crystal of A3B stoichiometry upon interaction with single dislocations

Supratransmission waves are stable objects that can exist in different discrete environments. In this paper, we consider the interaction of such waves with single edge dislocations of various configurations in a crystal with A3B stoichiometry. The model was a Pt3Al crystal, the potential obtained by the embedded atom method was used to describe the interaction of its atoms. Quantitative characteristics of the wave were obtained before and after the interaction. It is found that the degree of energy dissipation by dislocations depends on the mutual orientation of the wave front and the extra plane of the dislocation. Numerical estimates are made for four different configurations. The results obtained can be useful in studying the propagation of soliton-type waves in defect crystals of various compositions.

Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone derivatives

Derivatives of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone show very strong antimicrobial activity. In order to extend the current knowledge about the features responsible for the biological activity, crystal structure analyses are presented for 4-methyl-1-(2-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (1), 4-methyl-1-(3-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (2), 4-methyl-1-(4-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (3) (all C18H16N2Se) and 1-(4-chlorophenyl)-4-methyl-6-phenylpyrimidine-2(1H)-selenone (4) (C17H13ClN2Se). Furthermore, the antibacterial and antifungal activities of these compounds were evaluated. All the presented derivatives crystallize in the space group P21/c with one molecule in the asymmetric unit. The molecular geometries differ slightly in the mutual orientation of the rings. The packing of molecules in the crystals is dominated by C—H...N and C—H...Se intermolecular interactions. Additionally, in the crystal structure of 4, C—H...Cl intermolecular interactions are observed. The introduction of a methyl or chlorine substituent improves the biological activity, while its position significantly affects biological activity only in case of the chlorine substituent.

ПОРІВНЯЛЬНИЙ АНАЛІЗ МЕТОДІВ ПОШУКУ НАЙБЛИЖЧИХ ТОЧОК НА ЗОБРАЖЕННЯХ ОБ’ЄКТІВ ТЕХНІЧНИХ СИСТЕМ

The subject of the study is the process of mapping the construction of point clouds of technical systems using the algorithm of the nearest points. The goal is to minimize the alignment criterion by converting a set of cloud points Y into a set of cloud points X in a software product that uses an iterative closest point (ICP) algorithm. Objectives: to analyze the properties of input images that contain point clouds; to review the algorithms for identifying and comparing key points; implement a cloud comparison algorithm using the ISR algorithm; consider an example of the algorithm for estimating the approximate values of the elements of mutual orientation; implement software that allows you to compare files that contain point clouds and draw conclusions about the possibility of comparing them. The methods used are: search for points using the algorithm of iterative nearest points, the algorithm for estimating the approximate values of the elements of mutual orientation, the method of algorithm theory for the analysis of file structures STL (standard template library - format template library) format. The following results were obtained. The choice of the ICP algorithm for the task of reconstruction of the object of technical systems is substantiated; the main features of the ISR algorithm are considered; the algorithm of comparison of key points, and also optimization that allows reducing criterion of combination at the reconstruction of three-dimensional objects of technical systems results. Conclusions. The study found that the iterative near-point algorithm is more detailed and accurate when modeling objects. At the same time, this method requires very accurate values and when calculating the degree of proximity, the complexity of calculation by this algorithm increases many times. Whereas the algorithm for estimating the approximate values of the elements of mutual orientation does not require information about the approximate orientation of the point clouds, which simplifies the work and reduces the simulation time. It was found that not all files are comparable. Therefore, the software is implemented, which gives an opinion on the possibility of comparing points in the proposed two files, which contain clouds of points in the structure of the STL format.

Quantitative Assessment of Ciliary Ultrastructure with the Use of Automatic Analysis: PCD Quant

The ciliary ultrastructure can be damaged in various situations. Such changes include primary defects found in primary ciliary dyskinesia (PCD) and secondary defects developing in secondary ciliary dyskinesia (SCD). PCD is a genetic disease resulting from impaired ciliary motility causing chronic disease of the respiratory tract. SCD is an acquired condition that can be caused, for example, by respiratory infection or exposure to tobacco smoke. The diagnosis of these diseases is a complex process with many diagnostic methods, including the evaluation of ciliary ultrastructure using transmission electron microscopy (the golden standard of examination). Our goal was to create a program capable of automatic quantitative analysis of the ciliary ultrastructure, determining the ratio of primary and secondary defects, as well as analysis of the mutual orientation of cilia in the ciliary border. PCD Quant, a program developed for the automatic quantitative analysis of cilia, cannot yet be used as a stand-alone method for evaluation and provides limited assistance in classifying primary and secondary defect classes and evaluating central pair angle deviations. Nevertheless, we see great potential for the future in automatic analysis of the ciliary ultrastructure.

Control system for a frequency synchronized asynchronous electric drive

THE PURPOSE. In controlled AC drives used on continuous-action mechanisms, which include conveyors, conveyors, cranes, the most widespread are asynchronous motors with a phase rotor, controlled mainly along the rotor circuit using various regulators with low energy efficiency. To improve the energy efficiency of an electric drive based on ADFR, it is proposed to develop a control system that combines the principles of frequency control of the motor along the stator circuit and powering the rotor circuit with constant voltage, which allows the electric drive to be considered synchronized. METHODS. The presence of a DC link in the frequency converter makes it possible in principle to connect the rotor winding in series to this link. However, in order to ensure the frequency principle of regulating the output characteristics of the electric drive, it will be necessary to regulate the rectified current at the input of the inverter and, accordingly, in the rotor windings, which will require a significant change in the standard control system of the frequency converter. The use of an additional adjustable switch in the DC link is proposed. RESULTS. The study of the proposed non-standard control system for a frequency asynchronous synchronized electric drive was carried out by the method of simulation modeling in the Matlab Simulink software package. CONCLUSION. A control system for a frequency asynchronous synchronized electric drive has been developed and investigated on a computer model. A correction system is proposed that allows maintaining a constant value of the load angle in the starting mode. The scalar system of relay frequency control of the electric drive is supplemented with vector correction of the variables, which makes it possible to continuously provide the necessary mutual orientation of the stator current vectors and the rotor flux linkage.

Control system for a frequency synchronized asynchronous electric drive

THE PURPOSE. In controlled AC drives used on continuous-action mechanisms, which include conveyors, conveyors, cranes, the most widespread are asynchronous motors with a phase rotor, controlled mainly along the rotor circuit using various regulators with low energy efficiency. To improve the energy efficiency of an electric drive based on ADFR, it is proposed to develop a control system that combines the principles of frequency control of the motor along the stator circuit and powering the rotor circuit with constant voltage, which allows the electric drive to be considered synchronized. METHODS. The presence of a DC link in the frequency converter makes it possible in principle to connect the rotor winding in series to this link. However, in order to ensure the frequency principle of regulating the output characteristics of the electric drive, it will be necessary to regulate the rectified current at the input of the inverter and, accordingly, in the rotor windings, which will require a significant change in the standard control system of the frequency converter. The use of an additional adjustable switch in the DC link is proposed. RESULTS. The study of the proposed non-standard control system for a frequency asynchronous synchronized electric drive was carried out by the method of simulation modeling in the Matlab Simulink software package. CONCLUSION. A control system for a frequency asynchronous synchronized electric drive has been developed and investigated on a computer model. A correction system is proposed that allows maintaining a constant value of the load angle in the starting mode. The scalar system of relay frequency control of the electric drive is supplemented with vector correction of the variables, which makes it possible to continuously provide the necessary mutual orientation of the stator current vectors and the rotor flux linkage.