Advanced Theory and Simulations最新文献

{"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}

{"title":"Single-Atom Iridium Catalysts on Covalent Frameworks: Structural Tuning for Superior Oxygen Evolution","authors":"Leila Bahri, Fekadu Tsegaye Dajan, Marshet Getaye Sendeku, Karim Harrath","doi":"10.1002/adts.202500045","DOIUrl":"https://doi.org/10.1002/adts.202500045","url":null,"abstract":"The rational design of active and stable electrodes is crucial for the development of efficient and durable water electrolyzers. However, theoretical studies exploring the structural factors that dictate catalytic activity and dissolution stability remain scarce. This study investigates several factors by examining the trends in activity, stability, and the oxidation state of Ir single atoms during the oxygen evolution reaction (OER). Using computational methods such as Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations, the structure of Ir single-atom catalysts (SACs) is analyzed across a range of oxidation states, which is influenced by electrode potential and environmental pH. The findings indicate that applying potential to Ir SAC-supported covalent organic framework (COF) in the range of 0.5 ∼ &lt; U ∼ &lt; 1.1 can lead to the formation of an OIrOH structure, resulting in outstanding OER activity. Importantly, while applying the electrode potential is not necessary to overcome the potential-limiting step, it is crucial for the formation and stabilization of the highly active Ir SAC structure. This work offers valuable insights to guide experimental efforts in designing high-performance Ir SACs with enhanced OER activity.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"137 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143915657","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":"A Molecular Dynamics Investigation into Optimum Membrane-Cholesterol Performance Influencing Alzheimer's-Related Amyloid-β Conformational Stability","authors":"Heba A. Esawii, Yersultan Arynbek, Noha Mohamed, Grigory Arzumanyan, Hanan A. Mahran","doi":"10.1002/adts.202500180","DOIUrl":"https://doi.org/10.1002/adts.202500180","url":null,"abstract":"Alzheimer's disease (AD) is associated with the aggregation of amyloid beta (Aβ) peptides, which disrupt membrane integrity and contribute to neurodegeneration. Cholesterol, a key membrane component, plays a role in modulating these pathological events by stabilizing membrane structure and affecting protein dynamics. This study investigates how cholesterol influences membrane stability in the presence of Aβ1-42, a peptide linked to AD progression. Molecular dynamics (MD) simulations are used to model a dipalmitoylphosphatidylcholine (DPPC) lipid bilayer with cholesterol concentrations ranging from 10–50%. Aβ1-42 is modeled to examine its interaction with these cholesterol-rich membranes. Key parameters, including root mean square deviation (RMSD) for structural stability, root mean square fluctuation (RMSF) for local flexibility, and hydrogen bonding (H-bonding) are calculated to assess interactions between Aβ1-42 and the lipid bilayer. Secondary structure analysis (SSA) tracked conformational changes in Aβ1-42, focusing on transitions between alpha helices and beta sheets, which are critical for understanding peptide misfolding. Results of this study indicate that approximately (≈) 30% cholesterol concentration is optimal for enhancing peptide stability. While higher cholesterol (50%) further stabilizes the membrane, it leads to diminishing returns on peptide stability, possibly due to excessive membrane rigidity. These findings suggest that a balance between membrane rigidity and peptide flexibility is crucial for maintaining structural stability in AD.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143915658","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 Impact of Nb Doping on Structural, Electronic, Magnetic and Optical Properties of Monolayer Mgo:DFT Study","authors":"Markos Meskele Shanko, Berhanu Aymalo Shalisho, Sintayehu Mekonnen Hailemariam","doi":"10.1002/adts.202500153","DOIUrl":"https://doi.org/10.1002/adts.202500153","url":null,"abstract":"The effects of niobium (Nb) doping on the structural, electronic, magnetic, and optical properties of monolayer (ML) magnesium oxide (MgO) are investigated using spin‐polarized density functional theory (DFT). Defect formation energy caculations reveal that doping Nb on the Mg site is energetically favorable. Structural analysis shows that Nb doping increases in all structural parameters, attributed to the larger atomic radius of Nb compared to Mg. Electronic band structure calculations indicate a reduction in the bandgap of ML MgO, from 3.44 to 3.39 eV and 3.0 eV for 6.25% and 12.5% Nb doping, respectively. The total density of states and band structure analysis suggests a transition from paramagnetic to ferromagnetic behavior, along with a shift toward half‐metallic properties with Nb doping. Notably, using mean‐field theory in combination with spin‐polarized DFT, the ferromagnetic transition temperature (<jats:italic>T</jats:italic>) for 12.5% Nb‐doped MgO is predicted to be 346 K. Furthermore, optical absorption studies reveal a significant enhancement in the absorption coefficient, particularly in the visible spectrum, due to Nb doping. These findings highlight the potential of Nb‐doped MgO for applications in spintronics and optoelectronics, although further experimental validation is required to confirm these theoretical predictions.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"101 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143920269","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":"Structural and Electronic Properties of Corundum and Monoclinic (Al1-xInx)2O3 Alloys by First-Principles","authors":"Xiaoli Liu, Yimin Liao, Justin Goodrich, Hanlin Fu, Nelson Tansu, Chee-Keong Tan","doi":"10.1002/adts.202401407","DOIUrl":"https://doi.org/10.1002/adts.202401407","url":null,"abstract":"Ga₂O₃ ultrawide bandgap semiconductors have garnered significant attention in recent years due to their ultra-wide bandgap. In this study, the alternative III-oxide material using indium and aluminum mixing to form (Al_1-xIn_x)₂O₃ alloy (AlInO) is systematically investigated using hybrid density functional theory calculations. The lattice constants, bandgaps and bowing parameter are investigated for both corundum and monoclinic AlInO, with In-content ranging from 0 to 100%. A notable decrease in the bandgap energy of Al₂O₃ is observed with the increase of In content, providing a wide bandgap energy tuning range of 5.59 eV (corundum)/4.79 eV (monoclinic). In addition, results of band alignment present both type-I/type-II band offset in AlInO/β-Ga₂O₃ structure among the entire composition range. The bandgap energy of AlInO ranges from 7.93 to 2.77 eV for monoclinic AlInO, and 7.89 to 2.84 eV for corundum AlInO, in which the conduction band position exhibits a sharp upward and becomes dominant in bandgap tuning. Overall, the work indicated that AlInO alloys can potentially serve as lattice-matched materials with <i>β</i>-Ga₂O₃ for the electronic and optoelectronic applications, with promising surface and interface characteristics that merit further exploration.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"50 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143915659","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}