Simulation Of Complex Systems Research Articles

Advanced Computational Methods for Modeling, Prediction and Optimization—A Review

This paper provides a comprehensive review of recent advancements in computational methods for modeling, simulation, and optimization of complex systems in materials engineering, mechanical engineering, and energy systems. We identified key trends and highlighted the integration of artificial intelligence (AI) with traditional computational methods. Some of the cited works were previously published within the topic: “Computational Methods: Modeling, Simulations, and Optimization of Complex Systems”; thus, this article compiles the latest reports from this field. The work presents various contemporary applications of advanced computational algorithms, including AI methods. It also introduces proposals for novel strategies in materials production and optimization methods within the energy systems domain. It is essential to optimize the properties of materials used in energy. Our findings demonstrate significant improvements in accuracy and efficiency, offering valuable insights for researchers and practitioners. This review contributes to the field by synthesizing state-of-the-art developments and suggesting directions for future research, underscoring the critical role of these methods in advancing engineering and technological solutions.

Domain Decomposition and Model Order Reduction for Electromagnetic Field Simulations in Carbon Fiber Composite Materials

The computation of the electric field in composite materials at the microscopic scale results in an immense number of degrees of freedom. Consequently, this often leads to prohibitively long computation times and extensive memory requirements, making direct computation impractical. In this study, one employs an innovative approach that integrates domain decomposition and model order reduction to retain local information while significantly reducing computation time. Domain decomposition allows for the division of the computational domain into smaller, more manageable subdomains, enabling parallel processing and reducing the overall complexity of the problem. Model order reduction further enhances this by approximating the solution in a lower-dimensional subspace, thereby minimising the number of unknown variables that need to be computed. Comparative analysis between the results obtained from the reduced model and those from direct resolution demonstrates that our method not only reduces computation time but also maintains accuracy. The new method effectively captures the essential characteristics of the electric field distribution in composite materials, ensuring that the local phenomena are accurately represented. This study provides a contribution to the field of computational electromagnetics by presenting a feasible solution to the challenges posed by the high computational demands of simulating composite materials at the microscopic scale. The proposed methodology offers a promising direction for future research and practical applications, enabling more efficient and accurate simulations of complex material systems.

A revised cognitive mapping methodology for modeling and simulation

Fuzzy Cognitive Maps (FCMs) hold promise as a mathematical tool for modeling and simulating complex systems due to their transparency, flexibility to operate on prior knowledge structures and recurrent reasoning characteristics. However, they suffer from significant shortcomings that have prevented them from being more widely used. Some of these issues include discrepancies in component interpretation, saturation of neural concepts, arbitrary nonlinearities, and dynamic behaviors that are difficult to align with the problem domain. By integrating theoretical advances with practical needs, this paper proposes a revised modeling and simulation methodology termed “neural cognitive mapping” that addresses these issues holistically. Firstly, we redefine concepts’ activation values in terms of changes rather than absolute values, ensuring a unified interpretation of the model’s components. Secondly, we propose a parameterized activation function, called “exponential normalized activator”, which allows experts to control the neurons’ nonlinearities while avoiding saturation states. Furthermore, we provide a twofold reasoning rule that simultaneously computes the concepts’ changes and the amounts of resources attached to problem variables. Thirdly, we introduce a framework for interpreting simulation results across various dynamic behaviors, including scenarios with unique fixed-point attractors. The simulations using both real-world case studies and synthetically generated data illustrate the superiority of our proposal compared with the traditional approach in terms of clarity, usefulness, consistency, and controllability. Moreover, the empirical studies opened new research directions to be explored in future research.

Using cellular automata and multi-criteria evaluation to simulate the wildfire expansion in Prince George, British Co-lumbia

Wildfires pose a critical and ongoing challenge in British Columbia, Canada, threatening human life, property, and natural ecosystems. To understand and predict the behavior of such fires, our study employs Cellular Automata (CA), a mathematical model adept at simulating complex systems through grid-based cell interactions. This model, validated by prior research, incorporates a wind propagation rule that significantly enhances the prediction of wildfire spread in the direction of prevailing winds. Research centers on a wildfire event in Prince George, utilizing CA to simulate fire dynamics influenced by var-ious factors. The models strength lies in its ability to represent detailed local interactions and its flexibility in scenario testing, which is instrumental in understanding model uncer-tainties. By simulating different fire scenarios, the study aims to grasp the complexities and potential variables affecting wildfire behavior. The research provides a foundation for decision-makers to analyze and study wildfire events, leveraging a Multi-Criteria Evaluation (MCE) Model to assess the susceptibility of cells to fire. This comprehensive approach combines CA with MCE, offering a robust framework for simulating and manag-ing wildfire expansion in British Columbia.

Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach.

Machine learning (ML) methods have reached high accuracy levels for the prediction of in vacuo molecular properties. However, the simulation of large systems solely through ML methods (such as those based on neural network potentials) is still a challenge. In this context, one of the most promising frameworks for integrating ML schemes in the simulation of complex molecular systems are the so-called ML/MM methods. These multiscale approaches combine ML methods with classical force fields (MM), in the same spirit as the successful hybrid quantum mechanics-molecular mechanics methods (QM/MM). The key issue for such ML/MM methods is an adequate description of the coupling between the region of the system described by ML and the region described at the MM level. In the context of QM/MM schemes, the main ingredient of the interaction is electrostatic, and the state of the art is the so-called electrostatic-embedding. In this study, we analyze the quality of simpler mechanical embedding-based approaches, specifically focusing on their application within a ML/MM framework utilizing atomic partial charges derived in vacuo. Taking as reference electrostatic embedding calculations performed at a QM(DFT)/MM level, we explore different atomic charges schemes, as well as a polarization correction computed using atomic polarizabilites. Our benchmark data set comprises a set of about 80k small organic structures from the ANI-1x and ANI-2x databases, solvated in water. The results suggest that the minimal basis iterative stockholder (MBIS) atomic charges yield the best agreement with the reference coupling energy. Remarkable enhancements are achieved by including a simple polarization correction.

Efficient learning of accurate surrogates for simulations of complex systems

Efficient learning of accurate surrogates for simulations of complex systems

Neural network approaches for rumor stance detection: Simulating complex rumor propagation systems

SummaryThis research introduces a comprehensive suite of neural network models designed to tackle the challenging task of rumor stance detection within the framework of simulating complex rumor propagation systems. Our objective centers on accurately modeling the intricate structures of rumor dialogues and propagation patterns to identify user stances—whether they are in support, denial, questioning, or commenting on rumors. Unlike conventional methods that rely on simplistic keyword targeting and fail in the nuanced context of social networks, our models delve into the complexities of dialogue and propagation structures, offering a more precise and insightful analysis of rumor dynamics. In addressing the simulation and modeling of complex systems, our approach specifically focuses on the elaborate interaction networks that underpin rumor spread and reception. While our methodology does not directly engage with brain‐like computing paradigms, it reflects a similar level of sophistication in handling layered and complex information flows, analogous to cognitive processes in understanding and interpreting human communications. Employing a hierarchical attention mechanism, our models adeptly parse through multitiered dialogue sequences, effectively distinguishing between various indicators of user stances. This allows for a nuanced and detailed representation of the rumor ecosystem, significantly enhancing the accuracy of stance detection. Through rigorous testing on diverse datasets, our approach has demonstrated superior performance over existing models, thereby establishing a new benchmark in the field.

Thermal measurements of boiling granular films.

This study focused on two familiar items in our daily lives: grains and boiling water. Accurately measuring boiling dense granular beds requires specialized instruments and novel techniques. An annular vertical riser was used to boil granular films. The riser was filled with glass beads and then immersed in liquid water. The water is heated by inducing eddy currents at the base of the riser, which is composed of carbon steel. Beyond the critical electric current, Ic, the Lyapunov exponent of the time series of the measured temperature distributions within the granular films became positive. This indicates the chaotic behavior of the films. Slightly above Ic, patterned instabilities with affine fractal-like structures were observed in the boiling granular films. Chaotic boiling granular films manifested percolation and transition to turbulence. Computer simulations of the above system under the guidance of generative AI (GenAI) successfully reproduced many critical features of the experimental observations, which can be considered a significant breakthrough in the modeling and simulation of complex systems. With this success in utilizing GenAI, more accurate instruments can be developed, resulting in the world of tomorrow rapidly becoming today's world.

Magic NeRF lens: interactive fusion of neural radiance fields for virtual facility inspection

Virtual reality (VR) has become an important interactive visualization tool for various industrial processes including facility inspection and maintenance. The capability of a VR application to present users with realistic simulations of complex systems and immerse them in, for example, inaccessible remote environments is often essential for using VR in real-world industrial domains. While many VR solutions have already been developed to support virtual facility inspection, previous systems provide immersive visualizations only with limited realism, because the real-world conditions of facilities are often difficult to reconstruct with accurate meshes and point clouds or typically too time-consuming to be consistently updated in computer-aided design (CAD) software toolkits. In this work, we present Magic NeRF Lens, a VR framework that supports immersive photorealistic visualizations of complex industrial facilities leveraging the recent advancement of neural radiance fields (NeRF). We introduce a data fusion technique to merge a NeRF model with the polygonal representation of it’s corresponding CAD model, which optimizes VR NeRF rendering through magic-lens-style interactions while introducing a novel industrial visualization design that can support practical tasks such as facility maintenance planning and redesign. We systematically benchmarked the performance of our framework, investigated users’ perceptions of the magic-lens-style visualization design through a visual search experiment to derive design insights, and performed an empirical evaluation of our system through expert reviews. To support further research and development of customized VR NeRF applications, the source code of the toolkit was made openly available.

Multi-Scale Simulation of Complex Systems: A Perspective of Integrating Knowledge and Data

Complex system simulation has been playing an irreplaceable role in understanding, predicting, and controlling diverse complex systems. In the past few decades, the multi-scale simulation technique has drawn increasing attention for its remarkable ability to overcome the challenges of complex system simulation with unknown mechanisms and expensive computational costs. In this survey, we will systematically review the literature on multi-scale simulation of complex systems from the perspective of knowledge and data. Firstly, we will present background knowledge about simulating complex systems and the scales in complex systems. Then, we divide the main objectives of multi-scale modeling and simulation into five categories by considering scenarios with clear scale and scenarios with unclear scale, respectively. After summarizing the general methods for multi-scale simulation based on the clues of knowledge and data, we introduce the adopted methods to achieve different objectives. Finally, we introduce the applications of multi-scale simulation in typical matter systems and social systems.

A dynamic exploratory hybrid modelling framework for simulating complex and uncertain system

Complex disaster systems involve various components and mechanisms that could interact in complex ways and change over time, leading to significant deep uncertainty. Due to deep uncertainty, decision-makers have severe inadequacy of knowledge and often encounter unpredictable surprises that may emerge in the future, thus making it difficult to specify appropriate models and parameters to describe the system of interest. In this paper, we propose a dynamic exploratory hybrid modeling framework that fits data, models, and computational experiments together to simulate complex systems with deep uncertainty. In the framework, one needs to develop multiple plausible models from a hybrid modeling perspective and perform enormous computational experiments to explore the diversity of future scenarios. Real-time data is then incorporated into diverse forecasts to dynamically adjust the simulation system. This ultimately enables an ongoing modeling and analysis process in which deep uncertainty would be gradually mitigated. Our approach has been applied to a human-involved car-following system simulation under complex traffic conditions. The results show that the proposed approach can improve the prediction accuracy while enhancing the sensitivity of the simulation system to uncertain changes in the system of interest.

Estimating the carbon footprint of computational fluid dynamics

Computational resources have grown exponentially in the past few decades. These machines make possible research and design in fields as diverse as medicine, astronomy, and engineering. Despite ever-increasing computational capabilities, direct simulation of complex systems has remained challenging owing to the degrees of freedom involved. At the cusp of exascale computing, high-resolution simulation of practical problems with minimal model assumptions may soon experience a renaissance. However, growing reliance on modern computers comes at the cost of a growing carbon footprint. To illustrate this, we examine historic computations in fluid dynamics where larger computers have afforded the opportunity to simulate flows at increasingly relevant Reynolds numbers. Under a variety of flow configurations, the carbon footprint of such simulations is found to scale roughly with the fourth power of Reynolds number. This is primarily explained by the computation cost in core-hours, which is also described by similar scaling, though regional differences in renewable energy use also play a role. Using the established correlation, we examine a large database of simulations to develop estimates for the carbon footprint of computational fluid dynamics in a given year. Collectively, the analysis provides an additional benchmark for new computations where, in addition to balancing considerations of model fidelity, carbon footprint should also be considered.

A hybrid modeling approach to simulate complex systems and classify behaviors

Many important systems, both natural and artificial, are complex in nature, and models and simulations are one of the main instruments to study them. In this paper, we present an approach where a complex social system is represented at a high level of abstraction as a network, thereby addressing several challenges such as quantification, intervention, adaptation and validation. The network represents the factors that influence the mental health and wellbeing in children and young people. In this article, we present an approach that links a system dynamics simulation to simulate the network and ranking algorithms to measure the vertices’ behaviors. The network is enhanced by adding edge strengths in the form of correlations between vertices (established through literature). Such an approach allows us to exploit the network structure to qualify and quantify the vertices of the network, to overlay different processes over the network topology, to add and remove new vertices, and therefore interact dynamically. This in turn allows for the qualification of vertices’ importance and network resilience. System dynamics simulation allows for policy analysis, where different scenarios are analyzed by stimulating a set of vertices and the effect over the network is observed. This approach allows for an abstract, flexible, yet comprehensive way of analyzing a complex social network at any scale.

Comparing the Complexity and Efficiency of Composable Modeling Techniques for Multi-Scale and Multi-Domain Complex System Modeling and Simulation Applications: A Probabilistic Analysis

Modeling and simulation of complex systems frequently requires capturing probabilistic dynamics across multiple scales and/or multiple domains. Cyber–physical, cyber–social, socio–technical, and cyber–physical–social systems are common examples. Modeling and simulating such systems via a single, all-encompassing model is often infeasible, and thus composable modeling techniques are sought. Co-simulation and closure modeling are two prevalent composable modeling techniques that divide a multi-scale/multi-domain system into sub-systems, use smaller component models to capture each sub-system, and coordinate data transfer between component models. While the two techniques have similar goals, differences in their methods lead to differences in the complexity and computational efficiency of a simulation model built using one technique or the other. This paper presents a probabilistic analysis of the complexity and computational efficiency of these two composable modeling techniques for multi-scale/multi-domain complex system modeling and simulation applications. The aim is twofold: to promote awareness of these two composable modeling approaches and to facilitate complex system model design by identifying circumstances that are amenable to either approach.

Research on simultaneous switch and multiple switch processing methods

In the simulation of complex power electronic equipment containing multiple power electronic switches, it is often encountered that the same switch occurs several times in one step, or there are multiple switch actions in one step, that is, multiple switches. When the switching event occurs between two moments, because the voltage value can only be updated at the end of the simulation step, there is a cumulative error in the current obtained by the integration. In traditional electromagnetic transient simulation, the interpolation algorithm and its deformation are commonly used to solve this problem. However, due to the complexity of the conventional interpolation algorithm, it will seriously affect the efficiency in large-scale power grid simulation, and can only be applied to offline simulation, which cannot meet the needs of real-time simulation. In this paper, a method is presented to deal with synchronous switches and multiple switches, which can reliably solve the problem of synchronous switches and multiple switches encountered in real-time simulation of complex power electronic systems.

Bright solitons in a spin-orbit-coupled dipolar Bose-Einstein condensate trapped within a double-lattice.

By effectively controlling the dipole-dipole interaction, we investigate the characteristics of the ground state of bright solitons in a spin-orbit coupled dipolar Bose-Einstein condensate. The dipolar atoms are trapped within a double-lattice which consists of a linear and a nonlinear lattice. We derive the motion equations of the different spin components, taking the controlling mechanisms of the dipole-dipole interaction into account. An analytical expression of dipole-dipole interaction is derived. By adjusting the dipole polarization angle, the dipole interaction can be adjusted from attraction to repulsion. On this basis, we study the generation and manipulation of the bright solitons using both the analytical variational method and numerical imaginary time evolution. The stability of the bright solitons is also analyzed and we map out the stability phase diagram. By adjusting the long-range dipole-dipole interaction, one can achieve manipulation of bright solitons in all aspects, including the existence, width, nodes, and stability. Considering the complexity of our system, our results will have enormous potential applications in quantum simulation of complex systems.

Mechanistic population models for ecological risk assessment and decision support: The importance of good conceptual model diagrams.

The use of mechanistic population models as research and decision-support tools in ecology and ecological risk assessment (ERA) is increasing. This growth has been facilitated by advances in technology, allowing the simulation of more complex systems, as well as by standardized approaches for model development, documentation, and evaluation. Mechanistic population models are particularly useful for simulating complex systems, but the required model complexity can make them challenging to communicate. Conceptual diagrams that summarize key model elements, as well as elements that were considered but not included, can facilitate communication and understanding of models and increase their acceptance as decision-support tools. Currently, however, there are no consistent standards for creating or presenting conceptual model diagrams (CMDs), and both terminology and content vary widely. Here, we argue that greater consistency in CMD development and presentation is an important component of good modeling practice, and we provide recommendations, examples, and a free web app (pop-cmd.com) for achieving this for population models used for decision support in ERAs. Integr Environ Assess Manag 2024;00:1-9. © 2023 SETAC.

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder.

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, with a special focus on the performance of all the later generation Minnesota functionals. Findings are contextualized within the current knowledge on DFT for describing bulk water under ambient conditions and compared to experimental data. We find that, contrary to the prevalent idea that local and semilocal functionals overstructure water and underestimate dynamical properties, M06-L, revM06-L, and M11-L understructure water, while MN12-L and MN15-L overdistance water molecules due to weak cohesive effects. This can be attributed to a weakening of the hydrogen bond network, which leads to dynamical fingerprints that are over fast. While most of the hybrid Minnesota functionals (M06, M08-HX, M08-SO, M11, MN12-SX, and MN15) also yield understructured water, their dynamical properties generally improve over their semilocal counterparts. It emerges that exact exchange is a crucial component for accurately describing hydrogen bonds, which ultimately leads to corrections in both the dynamical and structural properties. However, an excessive amount of exact exchange strengthens hydrogen bonds and causes overstructuring and slow dynamics (M06-HF). As a compromise, M06-2X is the best performing Minnesota functional for water, and its D3 corrected variant shows very good structural agreement. From previous studies considering nuclear quantum effects (NQEs), the hybrid revPBE0-D3, and the rung-5 RPA (RPA@PBE) have been identified as the only two approximations that closely agree with experiments. Our results suggest that the M06-2X(-D3) functionals have the potential to further improve the reproduction of experimental properties when incorporating NQEs through path integral approaches. This work provides further proof that accurate modeling of water interactions requires the inclusion of both exact exchange and balanced (non-local) correlation, highlighting the need for higher rungs on Jacob's ladder to achieve predictive simulations of complex biological systems in aqueous environments.

Special issue: Distributed and real-time simulation of next-generation complex systems

Special issue: Distributed and real-time simulation of next-generation complex systems

Effective one‐dimensional dynamic modelling of latent heat thermal energy storage units for heating applications

AbstractEffective use of the energy stored within thermal energy storage systems requires mathematical models that faithfully represent the dynamics of interest. Although three‐dimensional or two‐dimensional models may provide an accurate representation of the thermal store, these are computationally intensive and may not be suitable for control system design or to simulate complex networks. Following this line, a low‐order one‐dimensional model of a latent heat thermal store is presented. The model is based on energy balance, the specific heat–temperature curve of the storage medium, and the dynamic calculation of the heat transfer coefficient. The simplicity afforded by the model facilitates its implementation in any programming language, guaranteeing its compatibility with commercial software to simulate complex systems. The model was implemented in MATLAB/Simulink and verified against experimental data of the real unit and simulation results obtained with a two‐dimensional model. Simulation results for charging and discharging operations obtained with the one‐dimensional model exhibit a root mean square error of ≤0.53 °C and a mean square error of ≤0.32 °C when compared with experimental results of the output temperature of the heat transfer fluid. These outcomes are deemed acceptable considering the low order of the one‐dimensional model.