Capability Of Code Research Articles

PolyPal: A parallel microscale virtual specimen generator

We present an open source program, PolyPal, that can generate a polycrystalline virtual specimen in the micrometer scale for atomistic calculations and visualization. Unlike regular meshes or perfect lattices, atomic positions in polycrystalline materials need to be defined before calculations, and the capability of an atom-generation code is evaluated by the maximum size of the virtual specimen it can generate as well as by the efficiency of the necessary input-output process. Present atom-generation codes are implemented in a serial fashion, and the maximum size of the virtual specimen is limited by the on-board memory. Furthermore, it is difficult to handle a single position file with billions of atoms not only because it takes a long time to read in a row but also full domain decomposition takes hours. PolyPal addresses these challenges with a fully parallelized MPI input-output scheme that supports multiple export options on a Linux cluster. It has no limit in the system size with virtually perfect scalability. Additionally by controlling the size distribution and homogeneity of grains, the program can simulate different microstructures, as typically found in the bulk system or in thin-film samples, prepared with different fabrication processes. PolyPal will harness molecular dynamics codes in the coming age of the exascale computing. Program summaryProgram Title: PolyPalCPC Library link to program files:https://doi.org/10.17632/5cpbmrtzbr.1Developer's repository link:https://gitlab.com/GeonbuShin/polypal.gitLicensing provisions: GPLv3Programming language: C++Nature of problem: There is no open source code capable of generating massive polycyrstalline microstructures that contain billions of atoms. Existing codes run in a single thread, and hence, have a system size limited by the memory resources. Also, a single input/output filestream is not appropriate for a system with a large amount of atoms as file reading and writing would take a prohibitively long time, working as a bottleneck.Solution method: PolyPal not only creates atomic structures in parallel but also writes positions to multiple files in parallel within the Message Passing Interface (MPI). The parallel computing feature not only enables access to micrometer-scale atomic systems but also accelerates the entire process from atomic generation to file generation. In this code, each subdomain is filled with atoms simultaneously according to the prescribed domain topology with inherent load balancing. The atomic structure is written out to multiple files in parallel; one structure file is generated for each domain assigned to the corresponding node of a computing cluster via MPI-IO, which drastically reduces the input-output time, and makes it possible to handle a large virtual specimen.Additional comments including restrictions and unusual features: PolyPal can generate a layered polycrystalline structure to mimic a thin-film specimen prepared by deposition. The code utilizes MPI-IO to accelerate file output.

Validation process against late phase conditions of the passive autocatalytic recombiner simulation code PARUPM as a standalone tool using experimental data from REKO-3 and THAI facilities

In case of a nuclear accident with core damage in a light water reactor, the oxidation of the fuel cladding and other materials could lead to the release of combustible gases (H2 and CO) to the containment building. To mitigate the potential risk of combustion of these gases, passive autocatalytic recombiners (PARs) have been installed in numerous nuclear reactors in Europe and worldwide. PARs recombine H2 and CO with O2 producing H2O and CO2, respectively, without an open flame.PARUPM is a code that simulates the behaviour of PARs using a physicochemical model approach. In the framework of the AMHYCO project (EU-funded Horizon 2020 project), which seeks to advance the understanding and simulation capabilities to support the combustion risk management in severe accidents, the code has been extensively enhanced and developed to simulate PAR operation with H2/CO/O2/steam mixtures. Alongside these new capabilities, the code needed a new validation process.In this paper, the process of validation of PARUPM as a standalone code is described. The validation for steady state conditions was achieved through comparison with REKO-3 experimental data while the transient conditions were compared with results obtained with the THAI test facility. A thorough analysis of the code capabilities was performed by comparing the numerical results with experimental data for a broad series of conditions, namely: a range of different input gas temperatures and concentrations, oxygen starvation, CO poisoning, etc.

Local two-group bubble size model for adiabatic air–water flow in a large diameter pipe using CFD code

Accurate prediction of bubble behavior in large diameter pipes is crucial for evaluating the performance of safety systems, steam generators, and heat exchangers in nuclear systems. Bubble behavior in large diameter pipes under two-phase flow significantly differs from that in small pipes. With the increasing use of computational fluid dynamics (CFD) codes, predicting interfacial area concentration (IAC) is critical for understanding multi-dimensional bubble behavior. This study developed a two-group local bubble size model for bubbly, slug, and churn flows under adiabatic conditions. The model includes correlations for void fraction and bubble sizes of two groups, which were implemented into CFD codes and validated against experimental data from large diameter pipes with low-pressure air–water flow. Results show the model's prediction accuracy surpasses existing correlations. The developed correlations are applicable across a range of flow conditions covering pipe diameters in the range 0.05–0.152 m, pressures from atmospheric to 300 kPa, superficial liquid velocities from 0.25 m/s to 2.85 m/s, and superficial gas velocities from 0.04 m/s to 5.48 m/s. The model is expected to enhance the prediction capabilities of CFD codes for the adiabatic two-group two-phase flows in the large diameter pipes.

LUMINI PACKAGE FOR AB INITIO MODELING OF DOSIMETRIC EXPERIMENTS

The paper presents the capabilities of the new Lumini code for ab initio modeling of dosimeter efficiency parameters. It is based on a scaling method that allows unifying the parameters of the kinetic model of the dosimeter without the numerous approximations used to interpret experimental results of thermal-, phosphorescence, and partial illumination of irradiated semiconductors. For the first time, the Monte Carlo method was used to consider the influence of statistical fluctuations in the energy and kinetic parameters of the model on the dosimetric parameters of typical dosimeters. As a first step, the data of Lumini's interpretation of the experimental TLD spectra of 500K dosimeters irradiated on the M-30 microtron was discussed.

Fault diagnosis of transformer based on XGBoost

Abstract. With the continuous development of technology, the fault diagnosis of transformer is also continuously advancing. Traditional fault diagnosis methods such as the three-ratio method and the characteristic gas method have the disadvantages of missing coding and limited identification capabilities. Data-driven fault diagnosis methods can integrate various information for data analysis to accurately diagnose the type of fault. This paper proposes a fault diagnosis method for transformers based on the XGBoost model. First, the input data is selected for the ratio feature engineering, and the obtained ratios are also used as input data, and then the input data is normalized for data preprocessing. Secondly, the XGBoost model is introduced, which minimizes the prediction errors in each round of gradient boosting, thereby improving the accuracy and recall rate. Finally, through case analysis, comparisons are made with other methods in various performance indicators, and the accuracy is improved. The results show that the XGBoost is more accurate in the fault diagnosis of transformers, proving that the research has certain value and significance.

A Smart QR: Based Library Management System

This research is important since libraries are becoming more technologically advanced. For thousands of people, libraries continue to be the main source of information, even in the age of digital information. This research goal is aimed to provide a smart, easy and user- friendly method for managing library materials using QR code system. Currently, the majority of library management systems need a lot of finance, resources, supervision, and human work. With the implementation of this Quick response (QR) code management system, lots of challenges and efforts is reduced drastically ranging from; money, time, energy and other resources. Users of libraries can access a single application that powers this management system. Users can use the system to issue, return, and manage library materials with little to no help from library staff, thanks to the QR code capability. The developed management system streamlines operations, maintains an audit trail, and increases user accessibility to the library.

The VISCACHA Survey – XI. Benchmarking SIESTA: a new synthetic CMD fitting code

ABSTRACT We present a novel code, named SIESTA (Statistical matchIng between rEal and Synthetic sTellar popuLations), designed for performing statistical isochrone fitting to colour–magnitude diagrams (CMDs) of single stellar populations by leveraging comparisons between the observed stellar distribution and predictions from synthetic populations, simulated on top of a grid of isochrones. These synthetic populations encompass determinant factors such as the cluster’s initial mass function (IMF), the presence of non-resolved binaries, as well as the expected photometric errors, and observational completeness (or the observed luminosity function). Employing Markov Chain Monte Carlo within a Bayesian framework, SIESTA allows for the determination of a cluster’s age, metallicity, distance, colour excess, and binary fraction (with masses exceeding a certain ratio). In this study, we rigorously benchmark the SIESTA code utilizing synthetic populations and evaluate its performance against observations from the VISCACHA Survey in the Small Magellanic Cloud, focusing on five star clusters: Lindsay 114, NGC 152, Lindsay 91, Lindsay 113, and NGC 121. These clusters were chosen for their diverse age range, spanning from 0.04 to 10 Gyr. Our findings demonstrate the capability of the SIESTA code to accurately represent the observed CMDs of these clusters. Furthermore, we compare the results obtained with SIESTA to previous characterizations of these clusters, highlighting the consistency between the derived metallicity and spectroscopic determinations from various sources.

QRGB+: Advanced QR Code Generator with RGB Color Method in Python to Expand Data Capacity

The present work entitled QRGB, consists of the development of an application in Python for the generation of QR codes using the additive color generation (RGB) method. This innovative method allows increasing the density of information stored in QR codes by using three color layers (red, green and blue), each representing a different set of data. QRGB offers an efficient and secure solution for storing and transmitting large amounts of information in limited spaces, significantly improving the capabilities of traditional black and white QR codes. By using three layers of colors, QRGB codes can store up to three times more information in the same space. This technique not only increases storage capacity but also improves information security, making it difficult to forge or manipulate the code. The overlay of multiple data layers allows redundancy to be implemented, increasing the robustness of the code against damage or reading errors. QRGBs are especially useful in applications that require the transmission of large amounts of data in limited spaces, such as in the packaging industry, digital business cards, and interactive advertising. Additionally, they have great potential in areas such as document and banknote security, where the authenticity and integrity of information are crucial. These points provide a solid foundation for understanding the innovation and advantages of colored QR codes (QRGB) compared to traditional QR codes, highlighting their applicability and potential in various sectors. This article presents a novel method for encoding and decoding information using a QRGB code, which involves the generation of three independent QR codes and their superimposition according to the additive color system (RGB). The research highlights the challenges encountered during the encoding and decoding processes due to the lack of specific libraries in Python, which required the creation of a custom solution using open source tools. The implementation takes advantage of Python and its libraries: qrcode[pil] to generate QR codes with the Pillow dependency for image manipulation, Pillow to open, manipulate and save different image formats, and opencv-python to perform tasks such as image processing and object detection. Despite facing issues with color mixing and accurate information retrieval, the proposed method demonstrates a significant increase in data density within a single QR code. Future work will focus on optimizing the algorithm and exploring potential applications in data security and high-density information storage. This Python script is designed to generate and decode QR codes with a logo overlay using a graphical user interface (GUI) built with Tkinter. The script combines several functionalities, such as creating QR codes, overlaying a logo, combining QR images of different colors, and manually decoding combined QR codes.

Global particle buildup simulations with gas puff scan: application to WEST discharge

This paper deals with the distribution of sources, transport, and exhaust of particles in a tokamak. Knowledge and understanding of all the physical phenomena involved in the global particle buildup are necessary to study and predict density regimes and subsequently to develop optimized scenarios for tokamak operation in order to control heat and particle exhaust. Neutral particles and their interactions with plasma are central in this perspective. This paper discusses the impact of varying the intensity of particle fueling in 2D transport simulations of a WEST discharge. Simulations are performed with an updated version of SOLEDGE-HDG that allows a more realistic transport of neutrals using a self-consistent diffusive model based on charge exchange and ionization processes. New code capabilities allow the entire WEST poloidal cross section to be simulated in a realistic configuration for both geometry and the range of control parameters. A gas puff scan illustrates the main features of the sheath-limited, high-recycling, and detached regimes, such as the buildup of the temperature gradient and the pressure drop in the scrape-off layer (SOL), the target temperature falling to 1 eV, and the ionization source moving away from the targets, as well as the particle flux rollover. A crude estimate of wall erosion is also provided, showing the respective role of each plasma wall component in each of these regimes.

ECSW hyperreduction of hyper-viscoelastic components via co-simulation with Abaqus

Rubber components are widely spread in engineering due to their mechanical properties such as high strength, elongation, and dissipation characteristics. Modeling rubber behavior poses challenges because of its complex visco-elastic properties and various nonlinear effects. As high fidelity simulations become increasingly challenging, reduction techniques such as subspace projection and hyper-reduction have emerged, which seek to achieve efficient use of complex models while reducing computational demands.This article presents a Python-Abaqus co-simulation framework to perform the Energy Conserving Sampling and Weighting (ECSW) hyperreduction on nonlinear finite element hyper-viscoelastic models. A novel approach based on incremental elementary work is formulated to optimize the element selection in ECSW in the attempt of exploiting the rate dependent material characteristics. The successful implementation of the co-simulation framework underscores the beneficial use of commercial code capabilities in the development of nonlinear reduction algorithms. A numerical cantilever beam subjected to dynamic loading is employed to explore the potential of the newly proposed ECSW variant.

Analysis of the APR1400 Benchmark Using High-Fidelity Pin-Wise Core Calculation Codes

The KEPCO Nuclear Fuel Company (KNF) has undertaken considerable efforts to improve the KARMA/ASTRA nuclear design code system to meet the increasing demand for high-fidelity core analyses. Through years of effort, the KARMA lattice transport code based on the method of characteristics (MOC) has evolved into KARMA2, a direct whole core calculation code using a 3D calculation method based on planar (2D) MOC principles. Simultaneously, ASTRA2, designed as the successor to the ASTRA nodal diffusion code, has been developed. ASTRA2 exhibits enhanced capabilities in multigroup pin-by-pin core calculations, achieved by decoupling the 3D whole core problem into a series of planar and axial problems. The domain size of each axial problem can be adjusted, ranging from pin-cell to assembly scale, thereby optimizing efficiency. The verification and validation process of the KARMA2/ASTRA2 code system involves various benchmark problems and measured data from operational PWRs. In this study, the APR1400 benchmark analysis was performed to verify the neutronics calculation capabilities of both codes. The results underscore the reliability and accuracy of the KARMA2 solutions across various core conditions, exhibiting close agreement with the McCARD reference solutions. Similarly, the ASTRA2 results agree with the corresponding KARMA2 results. These successful results demonstrate the high-fidelity core calculation capabilities of KNF’s next-generation code system.

Decoding of MDP Convolutional Codes over the Erasure Channel under Linear Systems Point of View

This paper attempts to highlight the decoding capabilities of MDP convolutional codes over the erasure channel by defining them as discrete linear dynamical systems, with which the controllability property and the observability characteristics of linear system theory can be applied, in particular those of output observability, easily described using matrix language. Those are viewed against the decoding capabilities of MDS block codes over the same channel. Not only is the time complexity better but the decoding capabilities are also increased with this approach because convolutional codes are more flexible in handling variable-length data streams than block codes, where they are fixed-length and less adaptable to varying data lengths without padding or other adjustments.

How numerical simulations helped to achieve breakeven on the NIF

The inertial confinement fusion program relies upon detailed simulations with inertial confinement fusion (ICF) codes to design targets and to interpret the experimental results. These simulations treat as much physics from essential principles as is practical, including laser deposition, cross beam energy transfer, x-ray production and transport, nonlocal thermal equilibrium kinetics, thermal transport, hydrodynamic instabilities, thermonuclear burn, and transport of reaction products. Improvements in radiation hydrodynamic code capabilities and vast increases in computing power have enabled more realistic, accurate 3D simulations that treat all known asymmetry sources. We describe how numerical simulations helped to guide the program, assess the impediments to breakeven, and optimize every aspect of target design. A preshot simulation of the first National Ignition Facility experiment that surpassed breakeven predicted an increased yield that matches the experimental result, within the preshot predicted uncertainty, with a target gain of 1.5. We will cover the key developments in Lawrence Livermore National Laboratory ICF codes that enabled these simulations and give specific examples of how they helped to guide the program.

Advances of the in-house developed SWLBM framework in simulating large-scale three-dimensional violent free surface flow with intense splashing

The accurate and efficient simulation for violent free surface flow with intense splashing is import in engineering. The purpose of this paper was to extend and validate the capabilities of Sunway Lattice Boltzmann Method code (SWLBM, our in-house developed CFD framework) in simulating large-scale three-dimensional violent free surface flow. The lattice Boltzmann method was employed to solve the fluid dynamics. The interface was captured by the single-phase free surface model. For parallel computing, the computational domain was divided into parallel blocks and overlap layers were designed for inter-block communications. Several typical dam-break problems were selected for validating the ability of reproducing splashing details, where finest spatial resolution was up to about 0.6 billion cells. The numerical results were in good agreement with experimental results. The present results revealed more plentiful splashing details than various published results with relatively coarser spatial resolution. The efficiency of SWLBM was over 100 times higher than that of OpenFOAM in the testing example. It was demonstrated that SWLBM is capable of simulating large-scale violent free surface flow and reproducing splashing details with sufficient accuracy and efficiency. SWLBM has the potential to be applied in real engineering problems including simulating wave impact on decks.

Remote collaborative framework for real-time structural condition assessment using Augmented Reality

Civil structures worldwide are confronted with a growing threat of structural deterioration, aggravated by various factors such as climate change, population growth, and increased traffic. The latent nature of these issues often leads to undetected vulnerabilities until a catastrophic failure occurs, resulting in substantial losses. To address this challenge, there is a critical need for improved structural monitoring, condition assessment, and maintenance practices. Traditional inspection methods, relying on visual estimation and heavy equipment for inaccessible areas, present formidable obstacles to inspectors. These methods impede the safe and fast examination of structural damage, complicating tracking of structural deterioration, and hindering efficient condition assessment. Recognizing these challenges, this paper proposes a remote collaborative framework to enhance the efficiency of structural inspections by leveraging the capabilities of Augmented Reality (AR), QR code, and 5G network. The proposed framework centers on real-time remote collaboration among on-site and off-site inspectors, aiming to elevate safety, accessibility, and overall inspection efficacy. The integration of real-time data sharing and collaboration facilitates immediate decision-making, enabling inspectors to proactively address structural vulnerabilities and prevent potential failures. This study concludes that the proposed framework effectively facilitates real-time structural condition assessment for on-site AR users. Simultaneously, off-site web users can instantly track the progression of data over time through the utilization of 5G technology. The proposed advanced AR framework effectively demonstrates real-time structural condition assessment through a lab-scale experimental beam and a full-scale bridge.

Scaling in nuclear thermal hydraulics: Advances, applications and future perspectives in Spain

The demonstration of the safety, high performance and reliability of any man-made device relies heavily in experimental programs. For nuclear reactor safety demonstration, several experimental facilities are used for both testing the design and the validation of computational codes. In the field of thermal hydraulics, most experimental facilities are built at a smaller scale, thus the scaling analysis is a requirement in the licensing process of the nuclear power plant. This includes the analysis of the scaling capabilities of the computer codes, the scale and design differences with the licensed reactor and the methodologies applied for licensing.In collaboration with the Spanish regulatory Body, several Spanish university groups have contributed considerably to the development and application of scaling methodologies. This article provides an overview of the most relevant contributions presented in the last decades. The activities deal mainly with the use of system codes in scaling analysis. Specifically the works can be classified in the use of Kv scaling analyses, analysis of counterpart experiments, plant application and the scaling of uncertainties. Finally, the future challenges that will be addressed in relation to scaling are highlighted with emphasis to the contribution to the safe operation of current and future nuclear power plants.

Analysis of AP1000 Small-Break Loss-of-Coolant Accident Using Reactor Transient Simulator

The Westinghouse Electric Company’s Advanced Passive Reactor (AP1000) is characterized by the incorporation of passive safety systems (PSSs) designed to ensure core cooling during transient events. The assessment of PSSs requires evaluation of their performance through a combination of experiments and simulations employing various thermal-hydraulic codes. In addition, detailed evaluation of PSSs for a specific reactor system transient analysis such as loss-of-coolant-accident analysis supports understanding representative integral effects test facility development and the further evolution model development and assessment process. Developing a reactor system code is a complex and time-consuming process that requires significant engineering expertise and effort. It can take several months to even years to complete in the early stages of reactor system design and analysis. However, this process can be expedited through the use of transient simulator models for similar reactor systems, which can be used for lesson learning and training purposes. This study uses the Personal Computer Transient Analyzer (PCTRAN) code. The main advantage of PCTRAN is its ease of use and ability to run faster than real time. This study presents the results obtained for a small-break loss-of-coolant accident (SBLOCA) for two breaks using the full version (licensed) of PCTRAN. The purpose of this investigation is to evaluate the overall system behavior during the postulated SBLOCA event as well as assess the capability of the PCTRAN code to reproduce the system response during transient events. The obtained results were compared with the Westinghouse NOTRUMP system code. The PCTRAN code proved to be reliable in predicting the qualitative behavior of the system in both transient cases. As for the system response, it was found that it is contingent on the activation time of the PSSs. The differences in reactor coolant system pressure between the two codes were attributed to the critical flow model and simplification of mass and energy balance. Despite PCTRAN’s limitations, it can still provide a reasonable prediction of various reactor parameters such as pressure, mass flow rate, and void fraction during a SBLOCA scenario. It is worth noting that PCTRAN currently employs a bulk approach similar to that of the Modular Accident Analysis Program (MAAP) and MELCOR codes. However, the upcoming version of PCTRAN will include an artificial intelligence–based detection and accident prevention system, as well as different models for different reactor components. Consequently, PCTRAN has the potential to be upgraded to match the system thermal-hydraulic codes of the U.S. Nuclear Regulatory Commission and become more widely used in cybersecurity to safeguard nuclear power plants from cyberattacks.

ScaleLat: A chemical structure matching algorithm for mapping atomic structure of multi-phase system and high entropy alloys

ScaleLat (Scale Lattice) is a computer program written in C for performing the atomic structure analysis of multi-phase system or high entropy alloys (HEAs). The program implements an atomic cluster cell extraction algorithm to obtain all symmetry independent characteristic atomic cluster cells for the complex atomic configurations which are usually obtained from molecular dynamics or kinetic Monte-Carlo simulations at nanoscale or mesoscopic scale. ScaleLat implements an efficient and unique chemical structure matching algorithm to match all extracted atomic clusters from a large supercell (>104 atoms) to a representative small one (∼ 103 or less), providing the possibility to directly use the highly accurate quantum mechanical methods to study the electronic, magnetic, and mechanical properties of multi-component alloys for complex microstructures. We demonstrate the capability of ScaleLat code by conducting both the atomic structure matching analysis for Fe-12.8 at.% Cr binary alloy and equiatomic CrFeCoNiCu high entropy alloy, successfully obtaining the representative supercells containing 102∼103 atoms for two systems. The reliability of the proposed chemical structure matching scheme is tested and confirmed by calculating the electronic structures of both examples using trial supercells with various sizes. Overall, ScaleLat program provides a universal platform to efficiently map all essential chemical structures of large complex atomic structures to a relatively easy-handling small supercell for quantum mechanical calculations of various user interested properties. Program SummaryProgram Title: ScaleLatCPC Library link to program files: https://doi.org/10.17632/cv6wsxy938.1Developer's repository link: https://github.com/NanLi-xjtu/ScaleLat.gitLicensing provisions: MITProgramming language: CNature of Problem: Very large supercells containing more than 104 atoms must be used to describe the atomic structure of multi-phase materials or high entropy alloys, and their electronic and mechanical properties are almost not possible to be investigated using quantum mechanical calculations within conventional computational hardware. Decreasing the total number of atoms in a smaller representative supercell which preserves all essential chemical structures of the original large supercell is the key to tackling the problem.Solution to the Problem: An atomic cluster cell extraction algorithm is realized to thoroughly obtain all symmetry independent characteristic chemical structures of multi-phase system or high entropy alloys. Utilizing the direct atom swapping method, the efficient chemical structure matching procedure is developed to map all extracted characteristic atomic cluster cells of benchmark structure to the small supercell by minimizing their differences in both the types and relative fractions of atomic cluster cell sets.

An improved model for primary prediction of performance map for turbocharger radial turbine

In the contemporary landscape, possessing an intricate understanding of the performance characteristics of turbocharger radial turbine proves invaluable during engine development phases, to improve predictive capabilities of calculation codes and enhance the critical process of matching engines with turbochargers. This research deals with offering two precise yet straightforward analytical functions intended to generate comprehensive performance maps of turbocharger turbines. This is achieved through a refined adjustment of a preexisting analytical function, after introducing an inventive multiplication factor that aligns numerical calculations with experimental data to predict the turbine’s expansion ratio. Besides, a second analytical function forecasts the turbine’s thermo-mechanical efficiency by establishing a power balance equation between the turbine and supplied compressor map. The outcome of the developed model is compared with existing method on two distinct turbochargers, encompassing various rotational speeds. Additionally, a sensitive analysis aiming to detect the most important factors affecting our developed model while exploring it possible validity range for different thermodynamic parameters. The results indicate that the two functions yield reliable estimations of turbine performance, with maximum; root mean square error, R2, and mean absolute percentage error indices find around 9.47%, 0.993, and 9.03% for the turbine expansion ratio, and about 4.42%, 0.612, and 19.78% for efficiency prediction. This novel model enhances simulation accuracy while preserving user-friendliness and robustness based on the prerequisite of limited geometric and thermodynamic parameters at the turbocharger boundaries. Finally, the main advantages of the proposed model is its adaptability for the implementation in calculation codes, turbomachinery optimization strategies and assessments of the design and performance, addressing scenarios where the original turbine maps are rarely provided by turbocharger manufacturers.

MISTER-T: An open-source software package for quantum optimal control of multi-electron systems on arbitrary geometries

We present an open-source software package, MISTER-T (Manipulating an Interacting System of Total Electrons in Real-Time), for the quantum optimal control of interacting electrons within a time-dependent Kohn-Sham formalism. In contrast to other implementations restricted to simple models on rectangular domains, our method enables quantum optimal control calculations for multi-electron systems (in the effective mass formulation) on nonuniform meshes with arbitrary two-dimensional cross-sectional geometries. Our approach is enabled by forward and backward propagator integration methods to evolve the Kohn-Sham equations with a pseudoskeleton decomposition algorithm for enhanced computational efficiency. We provide several examples of the versatility and efficiency of the MISTER-T code in handling complex geometries and quantum control mechanisms. The capabilities of the MISTER-T code provide insight into the implications of varying propagation times and local control mechanisms to understand a variety of strategies for manipulating electron dynamics in these complex systems. Program summaryProgram Title: MISTER-TCPC Library link to program files:https://doi.org/10.17632/psymy4ddnw.1Licensing provisions: GNU General Public License 3Programming language: MATLABSupplementary material: animated movies of total electron densities under the influence of optimal control fields for (1) an asymmetric double-well potential for long propagation times, (2) an asymmetric double-well potential for short propagation times, and (3) a triple-well potential with a position-dependent effective mass.Nature of problem: The MISTER-T code solves quantum optimal control problems for interacting electrons within a time-dependent Kohn-Sham formalism. It can handle two-dimensional systems with arbitrary cross-sectional geometries within the effective mass formulation. The user-friendly code uses forward and backward propagator integration methods to evolve the Kohn-Sham equations with a pseudoskeleton decomposition algorithm for enhanced computational efficiency.Solution method: iterative solution of the quantum optimal control equations using finite element methods, effective mass formulation, pseudoskeleton decomposition, sparse matrix linear algebra, and nonuniform fast Fourier transforms.