Cluster Model Research Articles

Tailoring parameters for QM/MM simulations: accurate modeling of adsorption and catalysis in zirconium-based metal-organic frameworks.

Quantum mechanics/molecular mechanics (QM/MM) simulations offer an efficient way to model reactions occurring in complex environments. This study introduces a specialized set of charge and Lennard-Jones parameters tailored for electrostatically embedded QM/MM calculations, aiming to accurately model both adsorption processes and catalytic reactions in zirconium-based metal-organic frameworks (Zr-MOFs). To validate our approach, we compare adsorption energies derived from QM/MM simulations against experimental results and Monte Carlo simulation outcomes. The developed parameters showcase the ability of QM/MM simulations to represent long-range electrostatic and van der Waals interactions faithfully. This capability is evidenced by the prediction of adsorption energies with a low root mean square error of 1.1 kcal mol-1 across a wide range of adsorbates. The practical applicability of our QM/MM model is further illustrated through the study of glucose isomerization and epimerization reactions catalyzed by two structurally distinct Zr-MOF catalysts, UiO-66 and MOF-808. Our QM/MM calculations closely align with experimental activation energies. Importantly, the parameter set introduced here is compatible with the widely used universal force field (UFF). Moreover, we thoroughly explore how the size of the cluster model and the choice of density functional theory (DFT) methodologies influence the simulation outcomes. This work provides an accurate and computationally efficient framework for modeling complex catalytic reactions within Zr-MOFs, contributing valuable insights into their mechanistic behaviors and facilitating further advancements in this dynamic area of research.

Molecular insight into intrinsic-trap-mediated emission from atomically precise copper-based chalcogenide models

Component-dependent trap sites in copper-related emission were studied using chalcogenide cluster models. In3+ ions in the clusters induce shallow-delocalized traps while Ga3+ ions are associated with carrier localization at deep-localized traps.

Structural stability analysis of spherical bubble clusters in acoustic cavitation fields

The upwelling growth and evolution of spherical bubble clusters appearing at one-quarter wavelength from the water surface in ultrasonic cavitation fields at frequencies of 28 kHz and 40 kHz are studied by high-speed photography. Due to the interactions among bubbles, the stable bubble aggregation occurs throughout the rise of the bubble cluster, whose vertical pressure difference leads to a more significant spreading in the upper part of the cluster in the standing-wave field. At 28 kHz, the rising speed is about 0.6 m/s, controlled by the primary acoustic field. After a violent collapse of the bubble clusters, the aggregating structure begins to hover near the water surface. The size and stability of the structure are affected by the frequency and pressure of the primary acoustic field. If two clusters are close to each other, the clusters deviate from the spherical shape, even trailing off, and eventually merge into a single bubble cluster. By considering the influence of water-air boundary, based on the mirror principle, a spherical bubble cluster model is developed to explore the structure stability of the clusters, and the modified dynamics equations are obtained. The effects of driving acoustic pressure amplitude, bubble number density, water depth, and bubble equilibrium radius on the optimal stable radius of the spherical bubble cluster are numerically analyzed by using the equivalent potentials at 28 kHz and 40 kHz. The results show that the optimal stabilizing radius of spherical bubble cluster is in a range of 1–2 mm, and it tends to decrease slightly with the increase of the driving acoustic pressure and bubble number density. It is worth noting that the nonlinearity is enhanced by increasing acoustic pressure, which may promote the stability of the cluster structure. The smaller the unstable equilibrium radius, the easier it is to grow, and the stable size at 40 kHz is slightly smaller than that at 28 kHz. Generally, spherical clusters first appear in a high-pressure region and then move to a low-pressure region. If the acoustic pressure drops below a certain critical value, bubble clusters disappear. The theoretical analysis is in good agreement with the experimental observation. The analysis of the growth and structural stability of spherical bubble cluster is helpful in understanding the behavioral modulation of bubbles.

ПРОБЛЕМЫ РЕАЛИЗАЦИИ КЛАСТЕРНОЙ ПОЛИТИКИ В ПРОМЫШЛЕННОМ СЕКТОРЕ ЭКОНОМИКИ РОССИИ

The study is devoted to the problems of implementing cluster policy at Russian industrial enterprises in modern unstable conditions. In particular, such problems of cluster policy implementation as the problem of insufficient financing of industrial clusters, difficulties in attracting private capital, limited deadlines set for reporting industrial cluster participants on the use of public funds for financing; the problem of imperfection of the regulatory framework for regulating cluster policy in industry are considered in detail; problems of infrastructure development of industrial clusters. Within the industrial clusters themselves, problems such as the lack of qualified personnel for cluster development, as well as the uneven distribution of benefits among cluster participants, generating distrust between them, were noted. All the identified problems often contribute to the collapse of the cluster in the short term. The article also presents possible solutions to these problems. For the successful implementation of cluster policy, an integrated approach is needed, involving the improvement of legislation, stimulating investment in clusters, infrastructure development and training of qualified personnel, which will maximize the potential of the cluster model of economic development. Taking into account the proposed recommendations can significantly reduce the risks associated with government financing of industrial clusters and partnerships within the cluster, and ensure their sustainable development.

Electronic isomerism in a heterometallic nickel-iron-sulfur cluster models substrate binding and cyanide inhibition of carbon monoxide dehydrogenase.

The nickel-iron carbon monoxide dehydrogenase (CODH) enzyme uses a heterometallic nickel-iron-sulfur ([NiFe4S4]) cluster to catalyze the reversible interconversion of carbon dioxide (CO2) and carbon monoxide (CO). These reactions are essential for maintaining the global carbon cycle and offer a route towards sustainable greenhouse gas conversion but have not been successfully replicated in synthetic models, in part due to a poor understanding of the natural system. Though the general protein architecture of CODH is known, the electronic structure of the active site is not well-understood, and the mechanism of catalysis remains unresolved. To better understand the CODH enzyme, we have developed a protein-based model containing a heterometallic [NiFe3S4] cluster in the Pyrococcus furiosus (Pf) ferredoxin (Fd). This model binds small molecules such as carbon monoxide and cyanide, analogous to CODH. Multiple redox- and ligand-bound states of [NiFe3S4] Fd (NiFd) have been investigated using a suite of spectroscopic techniques, including resonance Raman, Ni and Fe K-edge X-ray absorption spectroscopy, and electron paramagnetic resonance, to resolve charge and spin delocalization across the cluster, site-specific electron density, and ligand activation. The facile movement of charge through the cluster highlights the fluidity of electron density within iron-sulfur clusters and suggests an electronic basis by which CN- inhibits the native system while the CO-bound state continues to elude isolation in CODH. The detailed characterization of isolable states that are accessible in our CODH model system provides valuable insight into unresolved enzymatic intermediates and offers design principles towards developing functional mimics of CODH.

On the cluster-shell coexistence

The cluster-shell coexistence is discussed from the viewpoint of the multiconfigurational dynamical symmetry, which is the common intersection of the shell, collective and cluster models for the multi major-shell problem.

Ultrafast hydrogen production in boron/oxygen-codoped graphitic carbon nitride revealed by nonadiabatic dynamics simulations.

Graphitic carbon nitride (g-C3N4 or GCN) shows promise in photocatalytic water splitting, despite facing the challenge of rapid electron-hole recombination. In this study, we investigated the influence of boron/oxygen codoping on the photocatalytic performance of GCN systems for hydrogen generation. First-principles calculations and nonadiabatic molecular dynamics (NAMD) simulations were employed to reveal that the recombination time of photogenerated carriers could be increased by 16% to 64% in the codoped systems compared to the pristine GCN. The time-dependent density functional theory (TDDFT) scheme was utilized to select energy windows and initiate dynamics in cluster models of B/O co-doped heptazine with water molecules. Notably, we observed efficient direct photodissociation of hydrogen atoms from water molecules within 60 fs and proton hops within the hydrogen-bonded network within 80 fs in the co-doped system, diverging from the previously proposed mechanism for pristine heptazine in NAMD simulations. This discovery underscores the significant role of faster proton-coupled electron transfer (PCET) reactions and rapid radiationless relaxation in achieving high photocatalytic efficiency in water splitting. Our work enhances the understanding of the internal mechanism of highly efficient photocatalysts for water splitting and provides a new design strategy for doped GCN.

Elucidation of the catalytic mechanism of a single-metal dependent homing endonuclease using QM and QM/MM approaches: the case study of I-PpoI.

Homing endonucleases (HEs) are highly specific DNA cleaving enzymes, with I-PpoI having been suggested to use a single metal to accelerate phosphodiester bond cleavage. Although an I-PpoI mechanism has been proposed based on experimental structural data, no consensus has been reached regarding the roles of the metal or key active site amino acids. This study uses QM cluster and QM/MM calculations to provide atomic-level details of the I-PpoI catalytic mechanism. Minimal QM cluster and large-scale QM/MM models demonstrate that the experimentally-proposed pathway involving direct Mg2+ coordination to the substrate coupled with leaving group protonation through a metal-activated water is not feasible due to an inconducive I-PpoI active site alignment. Despite QM cluster models of varying size uncovering a pathway involving leaving group protonation by a metal-activated water, indirect (water-mediated) metal coordination to the substrate is required to afford this pathway, which renders this mechanism energetically infeasible. Instead, QM cluster models reveal that the preferred pathway involves direct Mg2+-O3' coordination to stabilize the charged substrate and assist leaving group departure, while H98 activates the water nucleophile. These calculations also underscore that both catalytic residues that directly interact with the substrate and secondary amino acids that position or stabilize these residues are required for efficient catalysis. QM/MM calculations on the solvated enzyme-DNA complex verify the preferred mechanism, which is fully consistent with experimental kinetic, structural, and mutational data. The fundamental understanding of the I-PpoI mechanism of action, gained from the present work can be used to further explore potential uses of this enzyme in biotechnology and medicine, and direct future computational investigations of other members of the understudied HE family.

2022年山西农谷番茄小镇温室串番茄果实数据集

The rapid and high-precision identification of tomato fruit is one of the key technologies to enhancing the picking efficiency and reliable operation of tomato picking robots. Therefore, a substantial volume of tomato image data is essential for in-depth learning and training to build a real-time and accurate identification model of tomato clusters. From July to August 2022, we collected the data of cluster tomato in the glass greenhouse in the Tomato Town of Jinzhong National Agricultural High-tech Industries Demonstration Zone, Getou Village, Fancun Town, Taigu District, Jinzhong City, Shanxi Province. We took pictures of cluster tomato in different angles and directions with different models of mobile phones in different light positionsat different times of the day on sunny days and cloudy days. After sorting and screening, we selected 3,665 images with a size of 5.31 GB. LabelImg tool was used to label the selected images with three types of labels: mature, raw and cover, which are stored as TXT documents supporting yolo format, with a size of 0.8MB. We randomly categorized all the images according to an 8:1:1 ratio for the training set, validation set, and test set, respectively. We further adopted yolo tools to train and test the tomato cluster dataset. All performance indicators of the test results have been improved to varying degrees, thereby ensuring the authenticity and effectiveness of the tomato cluster dataset. This dataset can be effectively used for constructing the convolution neural network model of cluster tomato at various stages of maturity, so as to further accurately realize the research on yield prediction and maturity-based picking decisions of cluster tomato.

DEVELOPING A MICRO CLUSTER MODEL FOR SUBURBAN TOURISM: THE CASE OF WEKERLE ESTATE, BUDAPEST

This research shifts the focus to suburban tourism within the context of urban tourism thus making metropolitan areas less congested and showcasing urban authenticity for tourists. It proposes a micro cluster model for suburban tourism and illustrates its applicability in a suburb of Budapest called Wekerle Estate. The suburb was developed at the beginning of the 20th century by adopting the garden city concept and still boasts a lively community. However, it needs a framework to embrace tourism in a sustainable way. The qualitative research uses the ethnographic method to explore what Wekerle Estate offers for tourists and where its weaknesses are in terms of hospitality. Based on the findings a micro cluster model is prepared in this study and it gives recommendations for Wekerle Estate to evolve as an authentic tourist destination. This paper contributes to the research of suburbs from the urban tourism angle that has so far been neglected in the field of tourism.

Implementasi Algoritma K-Means Untuk Mengelompokkan Mahasiswa Berdasarkan Sumber Belajarnya

Students must be able to utilize learning resources properly to improve academic achievement. Students can be grouped based on the learning resources they use frequently. Grouping results are helpful for lecturers in designing, evaluating, and analyzing learning in the classroom. This research aimed to implement the K-Means algorithm to classify student learning resources and determine which learning resources determine which groups. The population of this research were students of the Mathematics Education study program at Mulawarman University who are still taking courses. At the same time, the sample were active students from classes 2019, 2020, 2021, and 2022 of the Mathematics Education Study Program at Universitas Mulawarman who were still taking courses and were willing to fill out the questionnaire, namely as many as 111 Students. The data analysis used was clustering analysis using the K-Means algorithm with the Elbow method. New dummy data was formed from learning resource data because it was multiple choice. Based on the results, three main groups were obtained according to the use of learning resources. The learning resources that determine the distribution of groups were electronic books and journals. The first group used electronic books and journals, while the third group did not use either. While the second group only used electronic books. The Silhouette value for this cluster model was 0.615. The classification was classified as good.

In Ukrainian

The results of theoretical modeling of the spatial structure and electronic absorption spectra of isolated small particles of polymorphic modifications of lead monoxide - litharge and massicot, which are characterized by the presence of hypercoordinated atoms, have been analyzed. The optical properties of many oligomers of lead oxide are systematically considered in the work. The results of quantum chemical calculations by the methods of electron density functional theory (DFT and TDDFT) on the spatial structure and energy characteristics, as well as the electronic absorption spectra of the considered models, are discussed. Theoretical results are compared with available experimental data. The calculation method used and the proposed cluster models with or without attached (chemisorbed) water molecules allow us to reproduce the spatial structure and energy characteristics of polymorphic modifications of lead oxide at a semi-quantitative level. It has been found that the addition of water molecules to models for α-lead oxide nanoparticles contributes to their stabilization. The calculated values of the cohesion energy for litharge nanoparticles are greater than those for massicot ones, which corresponds to the experimental data for lead monoxide crystals. The calculated electronic spectra of the litharge nanoparticle models are characterized by absorption bands which lie in the region that corresponds to the red color, and those of massicot relate to yellow; the corresponding values of the width of the energy gap for the litharge models are smaller than for the massicot ones, which is consistent with the experimental data for crystals. The results of calculations show that the presence of hydroxyl groups in nanoparticle models leads to a hypsochromic shift of absorption maxima, so that with a sufficient number of such groups, these species may lose their color.

In English

Molecular models for tin dioxide nanoparticles containing 1-7 metal atoms and coordinated or constitutive water have been constructed. Dependent on the composition of the models, the coordination number of the tin atom varied from 4 to 6, and that of oxygen was 2 or 3. The considered models contained both terminal (Sn–OH) and bridging (Sn–OH–Sn) hydroxyl groups, and also bridging (Sn–O–Sn) groups. Their equilibrium spatial and electronic structures were calculated using the second-order Møller-Plesset perturbation theory method with the SBKJC valence-only basis set. To assess the gas-phase acidity of the dioxide surface, the deprotonation energy of the studied models was determined. The adsorption energy of water molecules and hydroxide ions on aprotic (incompletely coordinated) tin atoms, which act as Lewis acid centers, was calculated. In order to estimate the pKa value of the surface of tin dioxide, the Gibbs free energy was calculated for the process of formation of ion pairs due to the proton transfer from hydroxyl groups to adsorbed water molecules. Based on the analysis of the energy effects of the coordination of water molecules and of hydroxide ion, the removal of a proton and its transfer on the hydrated surface of tin dioxide, quantitative estimates have been made of the acid-base characteristics of the active sites of the SnO2 surface. The dependence of the acidity of hydroxyl groups and coordinated water molecules on the coordination number of the oxygen atom and the neighboring tin atom, as well as on the dimensions of the cluster model, was revealed. It is shown that the acidity of protonic and aprotic sites naturally decreases with an increase in the coordination number of the tin atom. The method of calculating the value of pKa used in the work for the smallest model of the SnO2×2H2O composition allows one to reproduce the experimental data for stannic acids.

Performance of point charge embedding schemes for excited states in molecular organic crystals.

Modeling excited state processes in molecular crystals is relevant for several applications. A popular approach for studying excited state molecular crystals is to use cluster models embedded in point charges. In this paper, we compare the performance of several embedding models in predicting excited states and S1-S0 optical gaps for a set of crystals from the X23 molecular crystal database. The performance of atomic charges based on ground or excited states was examined for cluster models, Ewald embedding, and self-consistent approaches. We investigated the impact of various factors, such as the level of theory, basis sets, embedding models, and the level of localization of the excitation. We consider different levels of theory, including time-dependent density functional theory and Tamm-Dancoff approximation (TDA) (DFT functionals: ωB97X-D and PBE0), CC2, complete active space self-consistent field, and CASPT2. We also explore the impact of selection of the QM region, charge leakage, and level of theory for the description of different kinds of excited states. We implemented three schemes based on distance thresholds to overcome overpolarization and charge leakage in molecular crystals. Our findings are compared against experimental data, G0W0-BSE, periodic TDA, and optimally tuned screened range-separated functionals.

Optimized Mn0.5Zn0.5Fe2O4 nanoflowers based magnetic fluids for potential biomedical applications

Magnetic nanoclusters of the nanoflower type exhibit unique physical and magnetic properties as compared to their constituent nanoparticles due to the intra-cluster interactions. The present work highlights the maneuvering of Mn0.5Zn0.5Fe2O4 nanoflower-based magnetic fluids for possible biomedical applications. The formation mechanism of the nanoflowers and the strategies to control the dimensions of the nanoflowers are described in detail. The nanoflowers are characterized using different structural and magnetic techniques: XRD, TEM, DLS, U/SAXS, BET, VSM, and induction heating. The size of nanoflowers is tuned from 107 to 218 nm using the hydrothermal route by controlling the reaction time. The core–shell cluster model is developed to fit the SAXS data to retrieve the size of the nanoflowers as well as their constituent particles. It is seen that the cluster sizes obtained from various techniques are complementary to each other. This is a first attempt of its kind to show that the size of nanoclusters determined by different techniques (TEM, DLS, and U/SAXS) are comparable. Also, the size and size distribution of constituent particles within a cluster/flower complement each other (XRD, TEM, U/SAXS and Magnetization). The results are explained using the surface area and porosity of nanoflowers determined using the BET technique. The dispersion of nanoflowers can be used for magnetic fluid hyperthermia as well as for other applications where a large surface area-to-volume ratio is desirable.

Dynamic modeling of cavitation bubble clusters: Effects of evaporation, condensation, and bubble–bubble interaction

We present a dynamic model of cavitation bubbles in a cluster, in which the effects of evaporation, condensation, and bubble–bubble interactions are taken into consideration. Under different ultrasound conditions, we examine how the dynamics of cavitation bubbles are affected by several factors, such as the locations of the bubbles, the ambient radius, and the number of bubbles. Herein the variations of bubble radius, energy, temperature, pressure, and the quantity of vapor molecules are analyzed. Our findings reveal that bubble–bubble interactions can restrict the expansion of bubbles, reduce the exchange of energy among vapor molecules, and diminish the maximum internal temperature and pressure when bursting. The ambient radius of bubbles can influence the intensities of their oscillations, with clusters comprised of smaller bubbles creating optimal conditions for generating high-temperature and high-pressure regions. Moreover, an increase in the number of bubbles can further inhibit cavitation activities. The frequency, pressure and waveform of the driving wave can also exert a significant influence on cavitation activities, with rectangular waves enhancing and triangular waves weakening the cavitation of bubbles in the cluster. These results provide a theoretical basis for understanding the dynamics of cavitation bubbles in a bubble cluster, and the factors that affect their behaviors.

DFT Studies on Cun/TiO2 (n=1-7) System for Water Splitting

Copper deposited on titania is active in numerous catalytic reactions, incl. water splitting [1]. The activity of the system depends on the size of the copper phase, whether it is present as single atoms, sub-nanometer clusters, or nanoparticles.The aim of the current contribution is to elucidate the relationship between the size of the copper active phase and its electronic and geometric properties by performing Density Functional Theory (DFT) calculations with PBE functional and the def2-TZVP basis set.Theoretical model of the system comprised of a cluster model of anatase phase of titania – (TiO2)34 - with clusters of copper of varying sizes on top of it. The ground-state geometric and electronic structures were elucidated. Next, their redox and photochemical properties were determined: frontier (HOMO, LUMO) orbitals were defined, energy gaps, total and partial density of states were plotted and analysed. The interactions between components of the systems, in particular the influence of the support on the copper electronic structure, were investigated. Next, the reactivity of the metal phase towards typical intermediates observed during water splitting (H2O, OH, O, and H) was studied.The performed calculations demonstrated that the presence of metal determines the energetics and character of the frontier orbitals of the catalyst. The size of copper active phase influences the bond lengths and bond orders with studied reagents.Acknowledgements: This work was supported by the National Science Centre, Poland within Solar-Driven Chemistry project no 2019/01/Y/ST4/00024. This publication is based upon work from COST Action CA 18234 “Computational materials sciences for efficient water splitting with nanocrystals from abundant elements”, supported by COST (European Cooperation in Science and Technology). We gratefully acknowledge Polish high-performance computing infrastructure PLGrid (HPC Centers: ACK Cyfronet AGH) for providing computer facilities and support within computational grant no. PLG/2020/013927.Literature:[1] Cheng Cheng, Wei-Hai Fang, Run Long, and Oleg V. Prezhdo, JACS Au 2021, 1, 5, 550–559

Modeling of orthosilicate and methanesulfonic acid clusters in aqueous solution

In the work using the quantum-chemical modeling method, the possibility of binding orthosilicate acid with different amounts of methanesulfonate anions was considered. It was demonstrated that methanesulfonic acid forms two hydrogen bonds with a molecule of orthosilicate acid, regardless of the conformation of the cluster itself. According to the results of calculations of energy parameters of systems and frontier molecular orbitals, it was established that the most stable cluster of orthosilicate acid with methanesulfonate anion is [H4SiO4 · 4CH3SO3–]. It was also established that the formation of an eight-membered cycle (S–O···H–O–Si–O–H···O) and (S–O···H –O–Si–O···H–С). Furthermore, it was established that there is no significant dependence of the effective charge on the silicon atom on the number of methanesulfonate anions in the inner sphere. Thus, it is theoretically demonstrated that the methanesulfonate anion is able to stabilize orthosilicate acid and reduce the possibility of its dimerization.

Application of cluster analysis for grouping Brassica oleracea var. italica varieties for the difference test

Purpose. To use cluster analysis of morphological cha­racters to simplify the identification of Brassica oleracea var. italica and form groups of similar varieties for the test of difference. Methods. Analytical, mathematical and statistical methods were used in the work. As input information for the statistical processing of the obtained results, information on the results of the examination for distinctness, uniformity and stability (DUS) from the database of the Automated Information System of the Ukrainian Institute for Plant Varieties Examination was used. Cluster modelling was carried out using the IBM SPSS Statistics “Statistical Package for the Social Sciences”. Results. A morphological description of broccoli varieties was carried out on the basis of 32 characteristics for the examination of distinctness, uniformity and stability. The morphological code formulae of the latter, composed of the corresponding codes for the manifestation of identifying characteristics of vegetative and generative organs of plants, served as a source of initial data. Out of 41 varieties described by 32 morphological characteristics, only two groups were found to be similar in terms of the identifying characteristics of the varieties. Two types of variables were used as parameters of the model: target – characteristic “Head: anthocyanin colour”, focal – “Head: colour”. The full list of characteristics was as follows “plant: by height (at harvest maturity)”, “leaf: position (at beginning of head formation)”, “leaf blade: wavy edge”, “leaf blade: blistering”, “petiole: by length”, “head: colour”, “head: anthocyanin colour”, “head: by density”, “flower: colour”, “flower: intensity of yellow colour”, “male sterility”. Using computer modelling, clusters of 17 similar broccoli varieties and 9 control objects (varieties) were formed, the identification of which involved eleven morphological characteristics. Conclusions. In order to search for distinguishing characteristics in the process of testing the difference of cabbage varieties, broccoli was grouped into clusters according to such morphological characteristics as the position of the leaf at the beginning of the formation of the head; waviness of the edge of the leaf blade; blistering of the leaf plate; petiole length; head colour; presence of anthocyanin and intensity of yellow colour.

Принципы и методы исследования структуры метагеосистем для проектирования паломническо-туристского кластера

Introduction. The article characterizes the spatio-temporal structure of metageosystems of the pilgrimage-tourist cluster “Sanaksar – Temnikov”, located in the center of the Russian Plain, in the zone of interaction of forest-steppe and forest geosystems. Materials and methods. Thestructuring of information within the framework of thestudy is based on the simultaneous use of a natural sequence of involving interrelated principles: genetic, historical, systemic, territorial-structural. The object of study was investigated from the perspective of a geosystem approach, the structure and components of metageosystems were analyzed as spatial formations of different levels of organization, naturally functioning. Research results and discussion. A detailed description of the geosystem model of the tourist cluster “Sanaksar – Temnikov” is given. It has been proven that the sustainable development of metageosystems should be based on multifactor information support, in which the most important condition for the effective economic development of landscapes is realized through the formation of a regional spatial data infrastructure. Based on the analysis of the archaeological map of the Republic of Mordovia, patterns of development of cultural landscapes are identified. The characteristics of the processes and features of the economic development of geosystems and the formation of cultural heritage have been formed. Conclusion. The organization of a pilgrimage and tourism cluster places high demands on information support. Solving the problem of forecasting and monitoring the development of metageosystems for making management decisions is possible using methods and algorithms for processing and analyzing spatial data, designing and implementing project-oriented geoportal systems for distributing spatial data.