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Построены модели жидкого гептана и циклогексана, макроскопические свойства которых соотвествуют таковым реальных растворителей. Спектры рассеяния рентгеновского излучения модельных систем также хорошо соотносятся с экспериментальными спектрами. Анализ радиальных функций распределения позволило установить принципиальную особенность молекулярного строения жидкого циклогексана. Изометричные молекулы циклогексана упакованы более плотно и упорядоченно. Более того, плотная упаковка приводит к дефициту свободного объема, что объясняет повышенную вязкость и температуру плавления циклогексана.

The models of liquid heptane and cyclohexane has been developed. The properties of model liquids appear to be in a good agreement with a properties of real liquids. X-Ray diffraction spectra of model liquids were also in a good agreement with experimental ones. Radial distribution functions analysis allows us to reveal a crucial molecular feature of cyclohexane. Isometric molecules of cyclohexane are packed more tightly and regular. Tight packing lead to the free volume deficiency, which could explain increased viscosity and melting temperature of cyclohexane.

While modeling seismic wave propagation, it is important to take into account nontrivial topography, as this topography causes multiple complex phenomena, such as diffraction at rough surfaces, complex propagation of Rayleigh waves, and side effects caused by wave interference. The primary goal of this research is to construct a method that implements the free surface on topography, utilizing an overset curved grid for characterization, while keeping the main grid structured rectangular. For a combination of the regular and curve-linear grid, the workability of the grid characteristics method using overset grids (also known as the Chimera grid approach) is analyzed. One of the benefits of this approach is computational complexity reduction, caused by the fact that simulation in a regular, homogeneous physical area using a sparse regular rectangle grid is simpler. The simplification of the mesh building mechanism (one grid is regular, and the other can be automatically built using surface data) is a side effect. Despite its simplicity, the method we propose allows us to increase the digitalization of fractured regions and minimize the Courant number. This paper contains various comparisons of modeling results produced by the proposed method-based solver, and results produced by the well-known solver specfem2d, as well as previous modeling results for the same problems. The drawback of the method is that an interpolation error can worsen an overall model accuracy and reduce the computational schema order. Some countermeasures against it are described. For this paper, only two-dimensional models are analyzed. However, the method we propose can be applied to the three-dimensional problems with minimal adaptation required.

While modeling seismic wave propagation, it is important to take into account nontrivial topography, as this topography causes multiple complex phenomena, such as diffraction at rough surfaces, complex propagation of Rayleigh waves, and side effects caused by wave interference. The primary goal of this research is to construct a method that implements the free surface on topography, utilizing an overset curved grid for characterization, while keeping the main grid structured rectangular. For a combination of the regular and curve-linear grid, the workability of the grid characteristics method using overset grids (also known as the Chimera grid approach) is analyzed. One of the benefits of this approach is computational complexity reduction, caused by the fact that simulation in a regular, homogeneous physical area using a sparse regular rectangle grid is simpler. The simplification of the mesh building mechanism (one grid is regular, and the other can be automatically built using surface data) is a side effect. Despite its simplicity, the method we propose allows us to increase the digitalization of fractured regions and minimize the Courant number. This paper contains various comparisons of modeling results produced by the proposed method-based solver, and results produced by the well-known solver specfem2d, as well as previous modeling results for the same problems. The drawback of the method is that an interpolation error can worsen an overall model accuracy and reduce the computational schema order. Some countermeasures against it are described. For this paper, only two-dimensional models are analyzed. However, the method we propose can be applied to the three-dimensional problems with minimal adaptation required.

Рассматривается один из численных методов решения задач рассеяния электромагнитных волн на системах, образованных параллельно ориентированными цилиндрическими элементами, — двумерных фотонных кристаллах. Описываемый метод является развитием метода разделения переменных при решении волнового уравнения. Его суть применительно к дифракционным задачам заключается в представлении поля в виде суммы первичного поля и неизвестного рассеянного на элементах среды вторичного поля. Математическое выражение для последнего записывается в виде бесконечных рядов по элементарным волновым функциям с неизвестными коэффициентами. В частности, поле, рассеянное на $N$ элементах, ищется в виде суммы $N$ дифракционных рядов, в которой один из рядов составлен из волновых функций одного тела, а волновые функции в остальных рядах выражены через собственные волновые функции первого тела при помощи теорем сложения. Далее из удовлетворения граничным условиям на поверхности каждого элемента получаются системы линейных алгебраических уравнений с бесконечным числом неизвестных — искомых коэффициентов разложения, которые разрешаются стандартными способами. Особенностью метода является использование аналитических выражений, описывающих дифракцию на одиночном элементе системы. В отличие от большинства строгих численных методов данный подход при его использовании позволяет получить информацию об амплитудно-фазовых или спектральных характеристиках поля только в локальных точках структуры. Отсутствие необходимости определения параметров поля во всей области пространства, занимаемой рассматриваемой многоэлементной системой, обуславливает высокую эффективность данного метода. В работе сопоставляются результаты расчета спектров пропускания двумерных фотонных кристаллов рассматриваемым методом с экспериментальными данными и численными результатами, полученными с использованием других подходов. Демонстрируется их хорошее согласие.

One of the numerical methods for solving problems of scattering of electromagnetic waves by systems formed by parallel oriented cylindrical elements — two-dimensional photonic crystals — is considered. The method is based on the classical method of separation of variables for solving the wave equation. Тhe essence of the method is to represent the field as the sum of the primary field and the unknown secondary scattered on the elements of the medium field. The mathematical expression for the latter is written in the form of infinite series in elementary wave functions with unknown coefficients. In particular, the field scattered by N elements is sought as the sum of N diffraction series, in which one of the series is composed of the wave functions of one body, and the wave functions in the remaining series are expressed in terms of the eigenfunctions of the first body using addition theorems. From satisfying the boundary conditions on the surface of each element we obtain systems of linear algebraic equations with an infinite number of unknowns — the required expansion coefficients, which are solved by standard methods. A feature of the method is the use of analytical expressions describing diffraction by a single element of the system. In contrast to most numerical methods, this approach allows one to obtain information on the amplitude-phase or spectral characteristics of the field only at local points of the structure. The absence of the need to determine the field parameters in the entire area of space occupied by the considered multi-element system determines the high efficiency of this method. The paper compares the results of calculating the transmission spectra of two-dimensional photonic crystals by the considered method with experimental data and numerical results obtained using other approaches. Their good agreement is demonstrated.

In real problems of exploration seismology we deal with a heterogeneity of the nature of elastic waves interaction with the surface of a fracture by the propagation through it. The fracture is a complex heterogeneous structure. In some locations the surfaces of fractures are placed some distance apart and are separated by filling fluid or emptiness, in some places we can observe the gluing of surfaces, when under the action of pressure forces the fracture surfaces are closely adjoined to each other. In addition, fractures can be classified by the nature of saturation: fluid or gas. Obviously, for such a large variety in the structure of fractures, one cannot use only one model that satisfies all cases.

This article is concerned with description of developed mathematical fracture models which can be used for numerical solution of exploration seismology problems using the grid-characteristic method on unstructured triangular (in 2D-case) and tetrahedral (in 3D-case) meshes. The basis of the developed models is the concept of an infinitely thin fracture, whose aperture does not influence the wave processes in the fracture area. These fractures are represented by bound areas and contact boundaries with different conditions on contact and boundary surfaces. Such an approach significantly reduces the consumption of computer resources since there is no need to define the mesh inside the fracture. On the other side, it allows the fractures to be given discretely in the integration domain, therefore, one can observe qualitatively new effects, such as formation of diffractive waves and multiphase wave front due to multiple reflections between the surfaces of neighbor fractures, which cannot be observed by using effective fracture models actively used in computational seismology.

The computational modeling of seismic waves propagation through layers of mesofractures was produced using developed fracture models. The results were compared with the results of physical modeling in problems in the same statements.

In real problems of exploration seismology we deal with a heterogeneity of the nature of elastic waves interaction with the surface of a fracture by the propagation through it. The fracture is a complex heterogeneous structure. In some locations the surfaces of fractures are placed some distance apart and are separated by filling fluid or emptiness, in some places we can observe the gluing of surfaces, when under the action of pressure forces the fracture surfaces are closely adjoined to each other. In addition, fractures can be classified by the nature of saturation: fluid or gas. Obviously, for such a large variety in the structure of fractures, one cannot use only one model that satisfies all cases.

This article is concerned with description of developed mathematical fracture models which can be used for numerical solution of exploration seismology problems using the grid-characteristic method on unstructured triangular (in 2D-case) and tetrahedral (in 3D-case) meshes. The basis of the developed models is the concept of an infinitely thin fracture, whose aperture does not influence the wave processes in the fracture area. These fractures are represented by bound areas and contact boundaries with different conditions on contact and boundary surfaces. Such an approach significantly reduces the consumption of computer resources since there is no need to define the mesh inside the fracture. On the other side, it allows the fractures to be given discretely in the integration domain, therefore, one can observe qualitatively new effects, such as formation of diffractive waves and multiphase wave front due to multiple reflections between the surfaces of neighbor fractures, which cannot be observed by using effective fracture models actively used in computational seismology.

The computational modeling of seismic waves propagation through layers of mesofractures was produced using developed fracture models. The results were compared with the results of physical modeling in problems in the same statements.

В основу обзора положены некоторые ранние работы авторов, представляющие определенный научный, методический и практический интерес; наибольшее внимание уделено работам последних лет, где выполнены достаточно подробные численные исследования не только одиночных, но также двойных и множественных взрывов в широком диапазоне высот и условий в окружающей среде. Так как в нижней атмосфере ударная волна мощного взрыва является одним из главных поражающих факторов, то в обзоре большое внимание уделено физическому анализу их распространения и взаимодействия. С помощью разработанных авторами трехмерных алгоритмов рассмотрены интересные с физической точки зрения эффекты интерференции и дифракции нескольких ударных волн в отсутствие и при наличии подстилающей поверхности различной структуры. Определены количественные характеристики в области их максимальных значений, что представляет известный практический интерес. Для взрывов в плотной атмосфере найдены некоторые новые аналитические решения на основе метода малых возмущений, удобные для приближенных расчетов. Для ряда условий показана возможность использования автомодельных свойств уравнений первого и второго рода для решения задач о развитии взрыва.

На основе численного анализа показано принципиальное изменение в структуре развития возмущенной области при изменении высоты взрыва в диапазоне 100–120 км. На высотах более 120 км геомагнитное поле начинает влиять на развитие взрыва, поэтому даже для одиночного взрыва картина плазменного течения через несколько секунд становится существенно трехмерной. Для расчета взрывов на высотах 120–1000 км под руководством академика Холодова А. С. был разработан специальный трехмерный численный алгоритм на основе МГД-приближения. Были выполнены многочисленные расчеты и впервые получена достаточно подробная картина трехмерного течения плазмы взрыва с образованием через 5–10 с восходящей струи, направленной в меридиональной плоскости примерно по геомагнитному полю. После некоторой модификации данный алгоритм использовался для расчета двойных взрывов в ионосфере, разнесенных на некоторое расстояние. Взаимодействие между ними осуществлялось как плазменными потоками, так и через геомагнитное поле. Некоторые результаты приведены в данном обзоре и подробно изложены в оригинальных статьях.

The review is based on some of the authors ’early works of particular scientific, methodological and practical interest and the greatest attention is paid to recent works, where quite detailed numerical studies of not only single, but also double and multiple explosions in a wide range of heights and environmental conditions have been performed . Since the shock wave of a powerful explosion is one of the main damaging factors in the lower atmosphere, the review focuses on both the physical analysis of their propagation and their interaction. Using the three-dimensional algorithms developed by the authors, the effects of interference and diffraction of several shock waves, which are interesting from a physical point of view, in the absence and presence of an underlying surface of various structures are considered. Quantitative characteristics are determined in the region of their maximum values, which is of known practical interest. For explosions in a dense atmosphere, some new analytical solutions based on the small perturbation method have been found that are convenient for approximate calculations. For a number of conditions, the possibility of using the self-similar properties of equations of the first and second kind to solve problems on the development of an explosion has been shown.

Based on numerical analysis, a fundamental change in the structure of the development of the perturbed region with a change in the height of the explosion in the range of 100–120 km is shown. At altitudes of more than 120 km, the geomagnetic field begins to influence the development of the explosion; therefore, even for a single explosion, the picture of the plasma flow after a few seconds becomes substantially three-dimensional. For the calculation of explosions at altitudes of 120–1000 km under the guidance of academician A. Kholodov. A special three-dimensional numerical algorithm based on the MHD approximation was developed. Numerous calculations were performed and for the first time a quite detailed picture of the three-dimensional flow of the explosion plasma was obtained with the formation of an upward jet in 5–10 s directed in the meridional plane approximately along the geomagnetic field. After some modification, this algorithm was used to calculate double explosions in the ionosphere, spaced a certain distance. The interaction between them was carried out both by plasma flows and through a geomagnetic field. Some results are given in this review and are described in detail in the original articles.

В работе рассмотрено применение метода инвариантного погружения для описания взаимодействия 3D векторного электромагнитного поля с 2D фотонным кристаллом конечной толщины, образованным диэлектрическими круговыми цилиндрами или брусьями квадратного сечения. Вычислены матричные коэффициенты прохождения и отражения волн с учетом их поляризации при различных углах падения и некомпланарной дифракции.

An application of the invariant imbedding method to describe the interaction of 3D electromagnetic field with 2D photonic crystal of finite thickness, formed by a dielectric circular cylinder or square bars, is considered in this paper. Matrix coefficients of transmission and reflection for waves at different angles of incidence were calculated taking into account different types of polarization and non-coplanar diffraction.

Рентгеновский дифракционный эксперимент позволяет определить значения модулей комплексных коэффициентов в разложении в ряд Фурье функции, описывающей распределение электронов в исследуемом объекте. Определение недостающих значений фаз коэффициентов Фурье представляет центральную проблему метода. Результатом применения некоторых подходов к решению фазовой проблемы является множество допустимых решений. Методы кластерного анализа позволяют исследовать структуру этого множества и выделить одно или несколько характерных решений. Существенной особенностью описываемого подхода является то, что близость решений оценивается не по их формальным параметрам, а на основе корреляции предварительно выровненных синтезов Фурье электронной плотности, рассчитанных с использованием сравниваемых наборов фаз. Предлагаемый метод исследования реализован в виде интерактивной программы ClanGR.

X-ray diffraction experiment allows determining of magnitudes of complex coefficients in the decomposition of the studied electron density distribution into Fourier series. The determination of the lost in the experiment phase values poses the central problem of the method, namely the phase problem. Some methods for solving of the phase problem result in a set of feasible solutions. Cluster analysis method may be used to investigate the composition of this set and to extract one or several typical solutions. An essential feature of the approach is the estimation of the closeness of two solutions by the map correlation between two aligned Fourier syntheses calculated with the use of phase sets under comparison. An interactive computer program ClanGR was designed to perform this analysis.

В работе представлены результаты применения алгоритмов машинного обучения: метода главных компонент и метода опорных векторов для классификации дифракционных изображений, полученных в экспериментах на лазерах на свободных электронах. Показана высокая эффективность применения такого подхода с использованием модельных данных дифракции лазерного пучка на капсиде аденовируса и вируса катаральной лихорадки, в которых учтены условия реального эксперимента на лазерах на свободных электронах, такие как шум и особенности используемых детекторов.

The paper presents the results of application of machine learning methods: principle component analysis and support vector machine for classification of diffraction images produced in experiments at free-electron lasers. High efficiency of this approach presented by application to simulated data of adenovirus capsid and bluetongue virus core. This dataset were simulated with taking into account the real conditions of the experiment on lasers free electrons such as noise and features of used detectors.