Advanced Theory and Simulations最新文献

{"title":"Ab Initio Study of the Electronic, Thermodynamic, Thermoelectric, and Optical Properties of HfSeS in the (100), (110), and (111) Crystallographic Directions","authors":"S. Dahri, A. Jabar, L. Bahmad, L. B. Drissi, R. Ahl Laamara","doi":"10.1002/adts.202500072","DOIUrl":"https://doi.org/10.1002/adts.202500072","url":null,"abstract":"In this article, the results of theoretical calculations are presented on the structural, electronic, thermodynamic, thermoelectric, and optical properties of the compound HfSeS grown in the (100), (110), and (111) crystallographic directions. These properties are studied with the aid of calculations based on density functional theory, using the Generalized Gradient Approximation (GGA) approximation and spin‐orbit coupling (SOC). These electronic calculations reveal that HfSeS exhibits an indirect band gap of the M‐Γ type for all directions, with strong alignment between the results obtained employing the GGA and SOC approaches. For the study of optical properties, pressure is applied to better understand the properties of the material under various conditions. The thermodynamic properties of HfSeS are calculated, including heat capacities, thermal expansion, Debye temperature, and entropy, under elevated pressures and temperatures. These calculations are performed using the quasi‐harmonic Debye model integrated into the Gibbs2 code, and the results are analyzed in detail to better understand the thermodynamic properties of the material under various conditions. Finally, the thermoelectric properties such as the Seebeck coefficient and the electronic thermal conductivity are analyzed.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"3 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Assessment and Comparative Study of Free and Commercial Numerical Software Packages for Lithium‐Ion Battery Modeling","authors":"Kenneth C. Nwanoro, Michael P. Mercer, Harry E. Hoster","doi":"10.1002/adts.202500302","DOIUrl":"https://doi.org/10.1002/adts.202500302","url":null,"abstract":"Currently, several competing computational frameworks, including free, open‐source, and commercial packages exist, that enable users to perform purely electrochemical simulations based on the Doyle‐Fuller‐Newman (DFN) model or simulations additionally coupled with thermal/mechanical physics. In this paper, the performance of several numerical software packages is reviewed and evaluated based on the ease of model setup, spatial dimension capability, and model accuracy. In the absence of standardized benchmark tests, a series of discharge simulations under various operating conditions, such as static and dynamic electric vehicle driving cycle loads, as well as galvanostatic intermittent titration techniques (GITTs), provide rigorous test methods to evaluate and benchmark battery modeling software packages. Two different lithium‐ion battery (LIB) parameter sets enable complete assessment of the software packages in terms of accuracy, validity, and solver sensitivity. The careful selection of actual operating condition simulations and independent evaluation tests serves as a benchmark for LIB electrochemical simulation packages and can help users of these packages develop their analyses with confidence in the validity of their results. It is hoped that this paper will serve as a reference for new and established researchers and simulation engineers in LIB simulation to gain knowledge about the capabilities of existing lithium‐ion simulation packages.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"5 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Performance of Micro Adiabatic Compressed Air Energy Storage System with Different Final Pressure of Air Storage Tank","authors":"Linhua Zhang, Mengjie Zhang, Yongxing Song, Zhiwen Wang, Yi Ge, Fajie Pu, Ziyuan Geng","doi":"10.1002/adts.202401298","DOIUrl":"https://doi.org/10.1002/adts.202401298","url":null,"abstract":"Micro adiabatic compressed air energy storage (A-CAES) systems have emerged as a research hotspot due to their flexible compatibility with distributed energy systems. This study establishes a thermodynamic model of a micro A-CAES system based on a pneumatic motor (PM). The research systematically examines the influence of final gas tank pressure (Pf) within the range of 1.5–3.0 MPa on system performance, with particular focus on monitoring the response characteristics of pneumatic motor inlet pressure, air mass flow rate, and power output. Meanwhile, the expansion stage is divided into a stable operation stage and an unstable operation stage. The research results show that the final pressure of the gas storage tank affects the stable operation stage of the pneumatic motor, but has no obvious impact on the unstable operation stage. The round-trip efficiency of the system reaches the highest value of 5.4% when Pf = 2.5 MPa; the comprehensive efficiency reaches the highest value of 26.6% when Pf = 2 MPa; and the efficiency improvement index reaches the highest value of 21.5% when Pf = 1.5 MPa. Through the economic analysis, it is found that the economic performance of this system is optimal when Pf = 2 MPa.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"17 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144000614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimal Charging of Lithium-Ion Batteries: An Electro-Thermal Model Approach Using Maximum Possible Optimization","authors":"Kamala Kumari Duru, Praneash Venkatachalam, Syed Ali Hussain, Asha Anish Madhavan, Sangaraju Sambasivam, Sujith Kalluri","doi":"10.1002/adts.202500320","DOIUrl":"https://doi.org/10.1002/adts.202500320","url":null,"abstract":"Electric vehicle (EV) charging has recently become one of the most pressing issues. Given the growing demand for lithium-ion batteries (LIBs) in electric vehicles, this study analyzes optimization methods for improving existing approaches to speed up charging while reducing temperature rise. This work formulates a double-objective function for battery charging based on an electrothermal model. The focused objective function is comprised of a combination of two different fitness functions. Optimization of charging current is made dynamically following a battery's temperature. These experimental findings validate the proposed charging strategy's effectiveness in delivering the optimal current profile. This approach demonstrably achieves a well-calibrated balance between competing performance objectives. By adopting the suggested strategy, any increase in the battery's temperature can be maintained within an acceptable temperature range. The proposed constant current constant voltage (CCCV) charging method takes a total charging time of 1874 s, with a temperature shift from 26 to 45.78 <span data-altimg=\"/cms/asset/7fbfed2e-7e97-4aa8-acab-eecbe19f61f4/adts70005-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"1\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts70005-math-0001.png\"><mjx-semantics><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,3\" data-semantic-content=\"4\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"Superscript ring Baseline normal upper C\" data-semantic-type=\"infixop\"><mjx-msup data-semantic-children=\"0,1\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"unknown\" data-semantic-type=\"superscript\"><mjx-mrow data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"empty\"></mjx-mrow><mjx-script style=\"vertical-align: 0.363em;\"><mjx-mo data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" size=\"s\"><mjx-c></mjx-c></mjx-mo></mjx-script></mjx-msup><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"5\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi></mjx-mrow></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts70005:adts70005-math-0001\" display=\"inline\" location=\"graphic/adts70005-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mrow data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-children","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"230 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-Principles Screening of 3d-Transition-Metal-Doped Hydrous Cobalt Phosphate Catalysts for Enhanced Oxygen Evolution Reaction","authors":"Meena Rittiruam, Tinnakorn Saelee, Patcharaporn Khajondetchairit, Annop Ektarawong, Björn Alling, Rathawat Daengngern, Piyasan Praserthdam, Supareak Praserthdam","doi":"10.1002/adts.202500010","DOIUrl":"https://doi.org/10.1002/adts.202500010","url":null,"abstract":"Hydrous cobalt phosphate (CoPO) is a promising OER catalyst, but its activity is limited by poor electron transport and weak intermediate binding. This study reveals how 3d transition metal dopants can be used to tune these properties through first-principles calculations. Sc, Ti, V, and Cr improve catalytic activity by promoting electron transfer and stabilizing *O intermediates, while Mn, Fe, Cu, and Zn reduce performance. Among all candidates, Ni doping strikes the optimal balance, enhancing conductivity and providing moderate *O binding energy that minimizes overpotential. These trends follow electronic descriptors such as d-band center and electronegativity, and are validated by volcano plot analysis. Ni-CoPO emerges as the most effective design, offering a clear strategy for improving OER catalysts by controlling dopant identity and electronic structure.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"27 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coverage Path Planning Strategy for Deep‐Sea Mining Vehicle Cluster Under Spatial Constraints","authors":"Bowen Xing, Hanzheng Chen, Zhenchong Liu, Xiao Wang","doi":"10.1002/adts.202401001","DOIUrl":"https://doi.org/10.1002/adts.202401001","url":null,"abstract":"The path planning of deep‐sea mining vehicle clusters and the spatial layout of pipeline systems are critical for mining efficiency and safety. Many existing path planning strategies overlook hose entanglement issues, limiting their applicability in complex environments. This paper presents a novel full‐coverage path‐planning method based on an improved Deep Q‐Network (DQN) algorithm. The proposed algorithm optimizes sample selection and incorporates a backtracking mechanism to improve learning efficiency and correct erroneous actions. Moreover, an innovative spatial constraint mechanism is designed to transform the hose entanglement problem into a path optimization problem, thereby proactively avoiding entanglement risks during planning. The experiments show that the algorithm proposed in this paper can achieve a coverage rate of 100% of the target area within 200 steps, with no instances of hose entanglement. Furthermore, the algorithm handles dynamic obstacles and flexibly adjusts vehicle numbers, proving its adaptability and robustness in changing environments. Overall, the paper provides a highly practical and innovative solution for intelligent path planning in deep‐sea mining operations.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"44 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research on the Law and Mechanism of Condensation in High‐Temperature Steam Pipes","authors":"Jian Kang, Yang Ren, Xiao Guo","doi":"10.1002/adts.202401382","DOIUrl":"https://doi.org/10.1002/adts.202401382","url":null,"abstract":"Desalination is crucial for addressing freshwater shortages, particularly in coastal cities. However, the specific mechanism and kinetics of droplet condensation in pipes remain unclear. This study employs a coupled VOF‐Lee model in Fluent to investigate steam condensation in a straight tube inclined at 10.00°, under constant wall temperature, steam flow rate, and temperature. The research analyzes droplet distribution, contact angle changes, and maximum droplet center pressure. Results show a positive correlation between droplet equivalent diameter and distance from the pipe inlet. As condensation stabilizes, this correlation remains, while the maximum droplet center pressure negatively correlates with droplet size. When the equivalent diameter exceeds 3.50 mm, the maximum center pressure stabilizes at 60.00 Pa. Additionally, droplets with diameters between 1.50 and 3.50 mm maintain a contact angle of 80.00°, reducing downward flow and lowering condensation efficiency. The study further supports droplet jumping and fusion theory. Industrially, enhancing condensation conditions in the early stage can increase the proportion of droplets exceeding 3.5 mm, improving overall condensation efficiency.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced NH₃ and NO₂ Sensing via Pd Decoration on WSeTe Janus Monolayers: A DFT Investigation","authors":"Neetu Raj Bharti, Aditya Kushwaha, Neeraj Goel","doi":"10.1002/adts.202500569","DOIUrl":"https://doi.org/10.1002/adts.202500569","url":null,"abstract":"This study uses first‐principles calculation to investigate the potential of palladium (Pd)‐decorated single‐layer WSeTe (Pd‐WSeTe) as high‐performance gas sensors for NH₃ and NO₂. The impact of Pd placement (SeWTe‐T<jats:sub>H</jats:sub>, SeWTe‐T<jats:sub>Se</jats:sub>, SeWTe‐T<jats:sub>W</jats:sub>, TeWSe‐T<jats:sub>H</jats:sub>, TeWSe‐T<jats:sub>Te</jats:sub>, and TeWSe‐T<jats:sub>W</jats:sub>) is quantified on WSeTe's electronic properties, focusing on the changes in bandgap (ΔEg). Pd decoration significantly alters the bandgap, with SeWTe‐T<jats:sub>H</jats:sub> exhibiting a drastic reduction (0.115 eV) compared to pristine WSeTe (1.335 eV). This substantial ΔEg reduction in SeWTe‐T<jats:sub>H</jats:sub> suggests a potential enhancement in sensor response. Furthermore, SeWTe‐T<jats:sub>Se</jats:sub> displays the strongest binding capacity for targeted gases NH₃ and NO₂. SeWTe‐T<jats:sub>Se</jats:sub> exhibits adsorption energy of −1.693 eV (NO₂) and −1.517 eV (NH₃), indicating its enhanced sensitivity and exceptional NO₂ sensing capability. These results show that the performance of gas sensing is much improved by Pd decoration, especially along SeWTe‐T<jats:sub>Se</jats:sub> (NO₂). This makes the Pd‐WSeTe Janus monolayer a highly sensitive and selective gas sensor that may be used for several tasks, such as breath analysis, leak detection, and environmental monitoring.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"32 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Prediction of Chemical Reactivity Parameters via Data‐Driven Approach","authors":"Sadhana Barman, Utpal Sarkar","doi":"10.1002/adts.202401517","DOIUrl":"https://doi.org/10.1002/adts.202401517","url":null,"abstract":"Novel material designing in an efficient way and its property prediction is empowered by data‐driven approach. For system designing or synthesis, stable and compatible chemical counterparts containing functional materials are preferred. In this regard, the knowledge of chemical reactivity is indispensable and is closely associated with how a substance reacts in a particular chemical reaction. In this work, chemical reactivity parameters of some organic molecules through machine learning (ML) algorithms are predicted. Several categories of descriptors are used as input features to predict HOMO‐LUMO energy gap, ionization potential, electron affinity, chemical potential, chemical hardness and electrophilicity index. The accurately achieved reactivity parameters confirm the descent training of the model from the integrated data of organic molecules. This work confirms that chemical properties reproduced through ML approach are closely correlated with density functional theory (DFT) ‐based results, so the proposed ML approach provides reactivity information at a very cheap cost. The prediction of chemical reactivity, as well as perception of the correlations between input features and targeted properties of organic molecules, may lead the experimentalist to know more about the observation.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"32 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Statistical Inference and Simulation for the Maxwell‐Boltzmann Distribution","authors":"Mehdi Shams, Mohammad Ali Mirzaie","doi":"10.1002/adts.202500148","DOIUrl":"https://doi.org/10.1002/adts.202500148","url":null,"abstract":"Statistical simulation is one approach to problem solving without experimental testing. In this paper, a method for simulating the distribution of the Maxwell‐Boltzmann distribution with MCMC approach by truncated Rayleigh distribution is presented and generated a random sample from this distribution by rejection sampling method. Some statistical inference properties for the parameter of the Maxwell‐Boltzmann distribution such as maximum likelihood estimator, method of moments estimator, uniformly minimum variance unbiased estimator and minimum risk equivariant estimator, and the relationship between maximum likelihood estimator, uniformly minimum variance unbiased estimator, and also minimum risk equivariant estimator are found. Also, the hypothesis testing is discussed and the uniform most powerful test, generalized likelihood ratio test, uniformly most powerful unbiased test and uniformly most powerful invariant test and also confidence interval with equal tails, the shortest confidence interval, unbiased confidence interval and asymptotic confidence interval for the parameter of the Maxwell‐Boltzmann model are found. By the way, a new method based on stochastic methods for finding the shortest and the unbiased confidence interval for the parameter of the Maxwell‐Boltzmann model is introduced and it is shown that with a very close approximation, it leads to the same results of previous researches that are solved by numerical methods. It is proved that the Kullback‐Leibler divergence between two Maxwell‐Boltzmann distributions with different parameters is a convex function of the ratio of the parameters and then, the Hellinger distance between these two distributions is also calculated. By selecting the multiplicative group action, the discussion of invariance is followed and maximal invariant statistics and weakly equivariant estimators are found. Next, the uniformly most powerful invariant test critical region is performed using bootstrap. In the end, using two real data series, the statistical inferences expressed in the paper are analyzed. The statistical inferences examined in this paper can also be used for the Maxwell‐Boltzmann distribution with the location parameter. Also, the unit Maxwell‐Boltzmann and the scale mixture Maxwell‐Boltzmann distributions can be generalized in the location parameter case and lead to distributions such as the truncated Maxwell‐Boltzmann distribution with the location parameter.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"48 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143920028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}