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Metal hydrides are an interesting class of chemical compounds that can reversibly bind a large amount of hydrogen and are, therefore, of interest for energy applications. Understanding the factors affecting the kinetics of hydride formation and decomposition is especially important. Features of the material, experimental setup and conditions affect the mathematical description of the processes, which can undergo significant changes during the processing of experimental data. The article proposes a general approach to numerical modeling of the formation and decomposition of metal hydrides and solving inverse problems of estimating material parameters from measurement data. The models are divided into two classes: diffusive ones, that take into account the gradient of hydrogen concentration in the metal lattice, and models with fast diffusion. The former are more complex and take the form of non-classical boundary value problems of parabolic type. A rather general approach to the grid solution of such problems is described. The second ones are solved relatively simply, but can change greatly when model assumptions change. Our experience in processing experimental data shows that a flexible software tool is needed; a tool that allows, on the one hand, building models from standard blocks, freely changing them if necessary, and, on the other hand, avoiding the implementation of routine algorithms. It also should be adapted for high-performance systems of different paradigms. These conditions are satisfied by the HIMICOS library presented in the paper, which has been tested on a large number of experimental data. It allows simulating the kinetics of formation and decomposition of metal hydrides, as well as related tasks, at three levels of abstraction. At the low level, the user defines the interface procedures, such as calculating the time layer based on the previous layer or the entire history, calculating the observed value and the independent variable from the task variables, comparing the curve with the reference. Special algorithms can be used for solving quite general parabolic-type boundary value problems with free boundaries and with various quasilinear (i.e., linear with respect to the derivative only) boundary conditions, as well as calculating the distance between the curves in different metric spaces and with different normalization. This is the middle level of abstraction. At the high level, it is enough to choose a ready tested model for a particular material and modify it in relation to the experimental conditions.

In this work, the problem of constructing an electronic analogue of heterogeneous DNA is solved with the help of the methods of mathematical modeling. Electronic analogs of that type, along with other physical models of living systems, are widely used as a tool for studying the dynamic and functional properties of these systems. The solution to the problem is based on an algorithm previously developed for homogeneous (synthetic) DNA and modified in such a way that it can be used for the case of inhomogeneous (native) DNA. The algorithm includes the following steps: selection of a model that simulates the internal mobility of DNA; construction of a transformation that allows you to move from the DNA model to its electronic analogue; search for conditions that provide an analogy of DNA equations and electronic analogue equations; calculation of the parameters of the equivalent electrical circuit. To describe inhomogeneous DNA, the model was chosen that is a system of discrete nonlinear differential equations simulating the angular deviations of nitrogenous bases, and Hamiltonian corresponding to these equations. The values of the coefficients in the model equations are completely determined by the dynamic parameters of the DNA molecule, including the moments of inertia of nitrous bases, the rigidity of the sugar-phosphate chain, and the constants characterizing the interactions between complementary bases in pairs. The inhomogeneous Josephson line was used as a basis for constructing an electronic model, the equivalent circuit of which contains four types of cells: A-, T-, G-, and C-cells. Each cell, in turn, consists of three elements: capacitance, inductance, and Josephson junction. It is important that the A-, T-, G- and C-cells of the Josephson line are arranged in a specific order, which is similar to the order of the nitrogenous bases (A, T, G and C) in the DNA sequence. The transition from DNA to an electronic analog was carried out with the help of the A-transformation which made it possible to calculate the values of the capacitance, inductance, and Josephson junction in the A-cells. The parameter values for the T-, G-, and C-cells of the equivalent electrical circuit were obtained from the conditions imposed on the coefficients of the model equations and providing an analogy between DNA and the electronic model.

The article deals with the development of a methodological approach to forecasting and modeling the socioeconomic consequences of viral epidemics in conditions of heterogeneous economic development of territorial systems. The relevance of the research stems from the need for rapid mechanisms of public management and stabilization of adverse epidemiological situation, taking into account the spatial heterogeneity of the spread of COVID-19, accompanied by a concentration of infection in large metropolitan areas and territories with high economic activity. The aim of the work is to substantiate a methodology to assess the spatial heterogeneity of the spread of coronavirus infection, find poles of its growth, emerging spatial clusters and zones of their influence with the assessment of inter-territorial relationships, as well as simulate the effects of worsening epidemiological situation on the dynamics of economic development of regional systems. The peculiarity of the developed approach is the spatial clustering of regional systems by the level of COVID-19 incidence, conducted using global and local spatial autocorrelation indices, various spatial weight matrices, and L.Anselin mutual influence matrix based on the statistical information of the Russian Federal State Statistics Service. The study revealed a spatial cluster characterized by high levels of infection with COVID-19 with a strong zone of influence and stable interregional relationships with surrounding regions, as well as formed growth poles which are potential poles of further spread of coronavirus infection. Regression analysis using panel data not only confirmed the impact of COVID-19 incidence on the average number of employees in enterprises, the level of average monthly nominal wages, but also allowed to form a model for scenario prediction of the consequences of the spread of coronavirus infection. The results of this study can be used to form mechanisms to contain the coronavirus infection and stabilize socio-economic at macroeconomic and regional level and restore the economy of territorial systems, depending on the depth of the spread of infection and the level of economic damage caused.

The paper presents a physical and numerical analysis of the dynamics and radiation of explosion products formed during the Russian-American experiment in the ionosphere using an explosive generator based on hexogen (RDX) and trinitrotoluene (TNT). The main attention is paid to the radiation of the perturbed region and the dynamics of the products of explosion (PE). The detailed chemical composition of the explosion products is analyzed and the initial concentrations of the most important molecules capable of emitting in the infrared range of the spectrum are determined, and their radiative constants are given. The initial temperature of the explosion products and the adiabatic exponent are determined. The nature of the interpenetration of atoms and molecules of a highly rarefied ionosphere into a spherically expanding cloud of products is analyzed. An approximate mathematical model of the dynamics of explosion products under conditions of mixing rarefied ionospheric air with them has been developed and the main thermodynamic characteristics of the system have been calculated. It is shown that for a time of 0,3–3 sec there is a significant increase in the temperature of the scattering mixture as a result of its deceleration. In the problem under consideration the explosion products and the background gas are separated by a contact boundary. To solve this two-region gas dynamic problem a numerical algorithm based on the Lagrangian approach was developed. It was necessary to fulfill special conditions at the contact boundary during its movement in a stationary gas. In this case there are certain difficulties in describing the parameters of the explosion products near the contact boundary which is associated with a large difference in the size of the mass cells of the explosion products and the background due to a density difference of 13 orders of magnitude. To reduce the calculation time of this problem an irregular calculation grid was used in the area of explosion products. Calculations were performed with different adiabatic exponents. The most important result is temperature. It is in good agreement with the results obtained by the method that approximately takes into account interpenetration. The time behavior of the IR emission coefficients of active molecules in a wide range of the spectrum is obtained. This behavior is qualitatively consistent with experiments for the IR glow of flying explosion products.

This work provides a new approach for constructing high-precision routes based on data from transport detectors inside the SUMO traffic modeling package. Existing tools such as flowrouter and routeSampler have a number of disadvantages, such as the lack of interaction with the network in the process of building routes. Our rlRouter uses multi-agent reinforcement learning (MARL), where the agents are incoming lanes and the environment is the road network. By performing actions to launch vehicles, agents receive a reward for matching data from transport detectors. Parameter Sharing DQN with the LSTM backbone of the Q-function was used as an algorithm for multi-agent reinforcement learning.

Since the rlRouter is trained inside the SUMO simulation, it can restore routes better by taking into account the interaction of vehicles within the network with each other and with the network infrastructure. We have modeled diverse traffic situations on three different junctions in order to compare the performance of SUMO’s routers with the rlRouter. We used Mean Absoluter Error (MAE) as the measure of the deviation from both cumulative detectors and routes data. The rlRouter achieved the highest compliance with the data from the detectors. We also found that by maximizing the reward for matching detectors, the resulting routes also get closer to the real ones. Despite the fact that the routes recovered using rlRouter are superior to the routes obtained using SUMO tools, they do not fully correspond to the real ones, due to the natural limitations of induction-loop detectors. To achieve more plausible routes, it is necessary to equip junctions with other types of transport counters, for example, camera detectors.

Hemostasis system is one of the key body’s defense systems, which is presented in all the liquid tissues and especially important in blood. Hemostatic response is triggered as a result of the vessel injury. The interaction between specialized cells and humoral systems leads to the formation of the initial hemostatic clot, which stops bleeding. After that the slow process of clot dissolution occurs. The formation of hemostatic plug is a unique physiological process, because during several minutes the hemostatic system generates complex structures on a scale ranging from microns for microvessel injury or damaged endothelial cell-cell contacts, to centimeters for damaged systemic arteries. Hemostatic response depends on the numerous coordinated processes, which include platelet adhesion and aggregation, granule secretion, platelet shape change, modification of the chemical composition of the lipid bilayer, clot contraction, and formation of the fibrin mesh due to activation of blood coagulation cascade. Computer modeling is a powerful tool, which is used to study this complex system at different levels of organization. This includes study of intracellular signaling in platelets, modelling humoral systems of blood coagulation and fibrinolysis, and development of the multiscale models of thrombus growth. There are two key issues of the computer modeling in biology: absence of the adequate physico-mathematical description of the existing experimental data due to the complexity of the biological processes, and high computational complexity of the models, which doesn’t allow to use them to test physiologically relevant scenarios. Here we discuss some key unresolved problems in the field, as well as the current progress in experimental research of hemostasis and thrombosis. New findings lead to reevaluation of the existing concepts and development of the novel computer models. We focus on the arterial thrombosis, venous thrombosis, thrombosis in microcirculation and the problems of fibrinolysis and thrombolysis. We also briefly discuss basic types of the existing mathematical models, their computational complexity, and principal issues in simulation of thrombus growth in arteries.

The paper considers the application of swarm intelligence technology to build agent-based simulation models. As an example, a minimal model is constructed illustrating the influence of information influences on the rules of behavior of agents in the simplest model of competition between two populations, whose agents perform the simplest task of transferring a resource from a mobile source to their territory. The algorithm for the movement of agents in the model space is implemented on the basis of the classical particle swarm algorithm. Agents have a life cycle, that is, the processes of birth and death are taken into account. The model takes into account information processes that determine the target functions of the behavior of newly appeared agents. These processes (training and poaching) are determined by information influences from populations. Under certain conditions, a third population arises in the agent system. Agents of such a population informatively influence agents of other populations in a certain radius around themselves, changing.

As a result of the conducted simulation experiments, it was shown that the following final states are realized in the system: displacement of a new population by others, coexistence of a new population and other populations and the absence of such a population. It has been shown that with an increase in the radius of influence of agents, the population with changed rules of behavior displaces all others. It is also shown that in the case of a hard-to-access resource, the strategy of luring agents of a competing population is more profitable.

Optimization of antitumor radiotherapy represents an urgent issue, as approximately half of the patients diagnosed with cancer undergo radiotherapy during their treatment. Proton therapy is potentially more efficient than traditional X-ray radiotherapy due to fundamental differences in physics of dose deposition, leading to better targeting of tumors and less collateral damage to healthy tissue. There is increasing interest in the use of non-radioactive radiosensitizing tumor-specific nanoparticles the use of which can boost the performance of proton therapy. Such nanoparticles are small volumes of a sensitizer, such as boron-10 or various metal oxides, enclosed in a polymer layer containing tumor-specific antibodies, which allows for their targeted delivery to malignant cells. Furthermore, a combination of proton therapy with antiangiogenic therapy that normalizes tumor-associated microvasculature may yield further synergistic increase in overall treatment efficacy.

We have developed a spatially distributed mathematical model simulating the growth of a non-invasive tumor undergoing treatment by fractionated proton therapy with nanosensitizers and antiangiogenic therapy. The modeling results suggest that the most effective way to combine these treatment modalities should strongly depend on the tumor cells’ proliferation rate and their intrinsic radiosensitivity. Namely, a combination of antiangiogenic therapy with proton therapy, regardless of whether radiosensitizing nanoparticles are used, benefits treatment efficacy of rapidly growing tumors as well as radioresistant tumors with moderate growth rate. In these cases, administration of proton therapy simultaneously with antiangiogenic drugs after the initial single injection of nanosensitizers is the most effective option among those analyzed. Conversely, for slowly growing tumors, maximization of the number of nanosensitizer injections without antiangiogenic therapy proves to be a more efficient option, with enhancement in treatment efficacy growing with the increase of tumor radiosensitivity. However, the results also show that the overall efficacy of proton therapy is likely to increase only modestly with the addition of nanosensitizers and antiangiogenic drugs.

This study proposes and analyzes a discrete-time mathematical model of population dynamics with seasonal reproduction, taking into account the density-dependent regulation and sex structure. In the model, population birth rate depends on the number of females, while density is regulated through juvenile survival, which decreases exponentially with increasing total population size. Analytical and numerical investigations of the model demonstrate that when more than half of both females and males survive, the population exhibits stable dynamics even at relatively high birth rates. Oscillations arise when the limitation of female survival exceeds that of male survival. Increasing the intensity of male survival limitation can stabilize population dynamics, an effect particularly evident when the proportion of female offspring is low. Depending on parameter values, the model exhibits stable, periodic, or irregular dynamics, including multistability, where changes in current population size driven by external factors can shift the system between coexisting dynamic modes. To apply the model to real populations, we propose an approach for estimating demographic parameters based on total abundance data. The key idea is to reduce the two-component discrete model with sex structure to a delay equation dependent only on total population size. In this formulation, the initial sex structure is expressed through total abundance and depends on demographic parameters. The resulting one-dimensional equation was applied to describe and estimate demographic characteristics of ungulate populations in the Jewish Autonomous Region. The delay equation provides a good fit to the observed dynamics of ungulate populations, capturing long-term trends in abundance. Point estimates of parameters fall within biologically meaningful ranges and produce population dynamics consistent with field observations. For moose, roe deer, and musk deer, the model suggests predominantly stable dynamics, while annual fluctuations are primarily driven by external factors and represent deviations from equilibrium. Overall, these estimates enable the analysis of structured population dynamics alongside short-term forecasting based on total abundance data.

A mathematical model for the production of biogas from animal waste was developed. An algorithm for identification of model parameters was developed. The accuracy of model identification was performed. The result of simulation for batch and continuous modes of supply of substrate was shown. The optimum flow rate of the substrate for continuous operation was found.