{"title":"Accurate Prediction of Hybrid Nanofluids Viscosity: A Comparison of Soft Computational Approaches, Empirical, and Theoretical Models","authors":"Hossein Ghadery‐Fahliyany, Majid Mohammadi, Mohammad Haji‐Savameri, Saeed Jafari, Mahin Schaffie, Mehrorang Ghaedi, Abdolhossein Hemmati‐Sarapardeh","doi":"10.1002/adts.202401323","DOIUrl":"https://doi.org/10.1002/adts.202401323","url":null,"abstract":"Hybrid nanofluids exhibit enhanced thermal properties compared to conventional nanofluids. Viscosity, critical for assessing heat transfer efficiency, influences pressure drop and pumping power. This study models hybrid nanofluid viscosity using Radial Basis Function (RBF), Multilayer Perceptron (MLP), and a Committee Machine Intelligent System (CMIS). A dataset of 584 viscosity data points is utilized. Particle Swarm Optimization (PSO) and Farmland Fertility Algorithm (FFA) are employed to train the RBF, while the MLP utilized Scaled Conjugate Gradient (SCG), Bayesian Regularization (BR), and Levenberg‐Marquardt (LM) algorithms. The CMIS is created by integrating MLP‐BR, RBF‐FFA, and RBF‐PSO networks. The AAPRE values for RBF‐PSO, RBF‐FFA, MLP‐LM, MLP‐SCG, MLP‐BR, and CMIS models are 1.7464, 1.6647, 2.6851, 2.1889, 2.1792, and 1.519, respectively. The R<jats:sup>2</jats:sup> values are 0.9689, 0.9394, 0.4794, 0.9727, 0.9404, and 0.9688, respectively, which indicates that the CMIS model with the lowest Average Absolute Percent Relative Error (AAPRE) and the highest Determination Coefficient (R<jats:sup>2</jats:sup>) value is the most accurate model and outperforms other models in estimating viscosity, demonstrating greater accuracy than empirical and theoretical models. Sensitivity analysis showed that temperature has a significant positive impact on viscosity, while nanoparticle size has a negative effect. The CMIS model is reliable for predicting nanofluid viscosity, exhibiting a broad application range and minimal outlier data.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"12 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144188858","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}
Sohaib Abdal, Nehad Ali Shah, Rana Muhammad Zulqarnain, Gulbakht Asghar, Se-Jin Yook
{"title":"Significance of Hybrid Nanoparticles and Lorentz Force on the Flow of Water as Base Fluid: The Case of Modified Buongiorno's Model","authors":"Sohaib Abdal, Nehad Ali Shah, Rana Muhammad Zulqarnain, Gulbakht Asghar, Se-Jin Yook","doi":"10.1002/adts.202500039","DOIUrl":"https://doi.org/10.1002/adts.202500039","url":null,"abstract":"The aim of this current analysis is to explore the properties of the hybrid nanoparticles subjected to non-Newtonian fluid flow over a linearly stretched surface. For the improvement of thermal transport, Tewari and Das model is altered with modify Buongiorno's model. By imposing appropriate similarity transformations on (PDEs), nonlinear ordinary differential equations are achieved. Applying the current similarity synthesis, the PDE model is translated into ODEs and the modified equations are overcome by a well-known shooting technique. The resulting set of nonlinear ordinary differential equations is eliminated mathematically by utilizing the Runge-Kutta 4th order method in MATLAB software. The velocity profile goes down with the uplifting values of Hartmann number but it is clearly observed that the results of hybrid nanoparticle's is more effective than mono nanoparticles. To valid the given model, a comparison table is made with the data present in already published papers. Across a comprehensive range of magnetic field intensities, inverse Darcy numbers, and viscoelastic characteristics, the hybrid nanofluid exhibits a moderately enhanced skin friction factor, a slightly diminished heat transfer performance by the Nusselt number, and a marginally improved mass transfer efficiency by the Sherwood number. This work can find applications in the field of metal cooling, paper production etc.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165677","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}
Z. Fadil, Chaitany Jayprakash Raorane, Doha Kabouchi, Bousselham Kabouchi, E. Salmani, Fohad Mabood Husain, Seong Cheol Kim
{"title":"Evaluation of Magnetic Hysteresis in Core–Shell Graphene, Graphyne, and Graphdiyne Nanostructures via Monte Carlo Simulations","authors":"Z. Fadil, Chaitany Jayprakash Raorane, Doha Kabouchi, Bousselham Kabouchi, E. Salmani, Fohad Mabood Husain, Seong Cheol Kim","doi":"10.1002/adts.202500598","DOIUrl":"https://doi.org/10.1002/adts.202500598","url":null,"abstract":"This research utilizes Monte Carlo simulations with the Blume–Capel model to investigate the hysteresis behavior of graphene, graphyne, and graphdiyne nanostructures. By analyzing the effects of exchange interactions, crystal field, and temperature, the research explores the stability and reversibility of magnetization in these materials. The study finds that graphene exhibits the highest stability, with core–shell and core–core interactions enhancing stability, while stronger crystal fields and higher temperatures reduce coercivity and accelerate the paramagnetic transition, optimizing properties for nanotechnology.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"11 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165679","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":"Analyzing the Memory‐Based Transmission Dynamics of Coffee Berry Disease using Caputo Derivative","authors":"R.P. Chauhan","doi":"10.1002/adts.202500373","DOIUrl":"https://doi.org/10.1002/adts.202500373","url":null,"abstract":"In recent years, the incidence of plant diseases caused by bacterial, fungal, and environmental factors has steadily increased, affecting plants at various stages of agricultural production. Plant diseases not only reduce food production and quality but also pose significant social, health, and economic challenges. Mathematical modeling provides a method to analyze and predict the spread and impact of plant diseases. In this study, a mathematical model is suggested to describe the transmission dynamics of coffee berry disease (CBD). The model is extended in the sense of the Caputo derivative to improve accuracy and provide more realistic scenarios for coffee berry disease. A detailed analysis of the key mathematical properties of the model is presented. The conditions of local and global stability of the equilibrium points are analyzed. The existence and uniqueness of the model solution are presented, considering the fixed‐point theory. Parameter sensitivity is also examined. The numerical simulations are carried out to illustrate the practical application of fractional derivatives in the study of plant epidemiology.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"2 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144176575","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 Machine Learning Study to Explore the Structural Basis of Non‐Conjugated Compounds for Their Optical Activity Features","authors":"Abrar U. Hassan, Mamduh J. Aljaafreh","doi":"10.1002/adts.202500140","DOIUrl":"https://doi.org/10.1002/adts.202500140","url":null,"abstract":"Various investigations have been aimed to elucidate that why certain molecules exhibit an enhanced nonlinear optical (<jats:italic>NLO</jats:italic>) response than others. Such kind of knowledge is advantageous to design of new <jats:italic>NLO</jats:italic> switches where their <jats:italic>ON</jats:italic>/<jats:italic>OFF</jats:italic> states can display their <jats:italic>NLO</jats:italic> behavior. Based on the significance of nonconjugated crystal systems, the current study aims at identifying the driving forces of the polarizability/first hyperpolarizability through machine learning (<jats:italic>ML</jats:italic>) analysis by growing crystal of 2,4‐diaminotrotriazole. The study shows that how input of a Simplified Molecular Line Entry System (<jats:italic>SMILES</jats:italic>) of compound into a large polarizability/hyperpolarizability data can display its <jats:italic>NLO</jats:italic> response. The results show a good correlation between their polarizability and the <jats:italic>HOMO–LUMO</jats:italic> energy gaps. Their SHapley Additive exPlanations (<jats:italic>SHAP</jats:italic>) analysis reveals that the transition dipole moment () between the ground and first excited state is one of the primary contributors for such molecular systems. It is also illustrated that, besides various non‐conjugated related redox states, the ML model can adequately characterize these <jats:italic>NLO</jats:italic> responses.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"25 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144164772","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}
Tung Thanh Nguyen, Phat Tan Nguyen, Thong Nguyen‐Minh Le
{"title":"Selective Capturing and Sensing Performance of M2CO2 (M = Sc, Ti, V) MXenes Toward Hydrogen Cyanide: A First‐Principles Modeling","authors":"Tung Thanh Nguyen, Phat Tan Nguyen, Thong Nguyen‐Minh Le","doi":"10.1002/adts.202500766","DOIUrl":"https://doi.org/10.1002/adts.202500766","url":null,"abstract":"This work reports the high selection and performance of early transition‐metal‐based MXenes toward the detection of hydrogen cyanide (HCN), studied by first‐principles density functional theory (DFT) calculations. On the pristine M<jats:sub>2</jats:sub>C (M = Sc, Ti, V), HCN molecules are strongly chemisorptive to surface sites via ionic bonds with adsorption energies ranging from −3.50 to −4.40 eV. The charge density difference plot exhibits a charge accumulation around the C─H bond of HCN after adsorption, leading to its pronounced elongation. On the functionalized M<jats:sub>2</jats:sub>CO<jats:sub>2</jats:sub> surfaces, HCN molecules prefer binding to Sc<jats:sub>2</jats:sub>CO<jats:sub>2</jats:sub> via electrostatic interaction with a monodentate configuration and a high binding energy of 0.85 eV, much greater than that on other surfaces, relying on the distinguishing termination pattern of the host structure. Sc<jats:sub>2</jats:sub>CO<jats:sub>2</jats:sub> shows a relatively long recovery time of ≈235 s at room temperature, however, a high sensitivity of 306% is obtained, which is much superior to that on other investigated surfaces. A slight reduction in bandgap, i.e., 0.072 eV, originating from the down‐shift of both bonding and anti‐bonding states, is the key to this distinctive performance. Ab initio molecular dynamics (AIMD) simulations reveal the stability of adsorbed HCN on the Sc<jats:sub>2</jats:sub>CO<jats:sub>2</jats:sub> surface within the studied timescale at room temperature.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144164771","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":"Hydrocracking of Naphthalene by NiMo3S4/ZSM‐5 Catalyst: A Theoretical Study on the Reaction Mechanism","authors":"Wei Sun, Zichang Zhang, Xiaobing Kong, Chunguang Zhang, Shuanglin Yu, Anyuan Cao, Yuansheng Zhao, Qian Wang","doi":"10.1002/adts.202500209","DOIUrl":"https://doi.org/10.1002/adts.202500209","url":null,"abstract":"The study for effective utilization and conversion of polycyclic aromatic hydrocarbons in heavy oil of petroleum is of great significance in the chemical industry. Although extensive experiments have been conducted on the relevant catalyst performance and reaction conditions in the practical hydrocracking process, the reaction mechanism remains unclear. Here, a first‐principles study is performed to address this long‐standing issue by taking a polycyclic aromatic naphthalene molecule as an example and choosing a typical NiMo<jats:sub>3</jats:sub>S<jats:sub>4</jats:sub>/ZSM‐5 bi‐functional catalyst for the hydrocracking reaction. By comparing the performance of various crystal planes, it is identified that the (001) plane of NiMo<jats:sub>3</jats:sub>S<jats:sub>4</jats:sub> and the (010) plane of ZSM‐5 are the most effective crystal planes for the hydrogenation and cracking processes, respectively. Based on this catalytic structure, an optimal hydrogenation pathway from naphthalene to tetralin (1<jats:italic>α</jats:italic> → 4<jats:italic>α</jats:italic> → 2<jats:italic>β</jats:italic> → 3<jats:italic>β)</jats:italic> is first revealed with the third hydrogen‐addition stage as the rate‐determining step. Then, it is disclosed that the cracking reaction occurs in the form of isomerization and energetically more favorable ring‐opening mode, and the main products are determined to include toluene, ethylbenzene, benzene, ethane, and methane. These results would deepen our understanding of the hydrocracking of naphthalene to tetralin and other products, and further promote the research of reaction mechanisms and more efficient catalysts for the utilization of polycyclic aromatic hydrocarbons in heavy oil of petroleum.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"152 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144153346","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}
Ali Raza, Kashif Ali, Sanaullah Sattar, Sunday Emmanuel Fadugba, N. Jeeva
{"title":"Mathematical Modeling and Numerical Simulations of Influenza Transmission Dynamics with Structured Infectious Population","authors":"Ali Raza, Kashif Ali, Sanaullah Sattar, Sunday Emmanuel Fadugba, N. Jeeva","doi":"10.1002/adts.202500236","DOIUrl":"https://doi.org/10.1002/adts.202500236","url":null,"abstract":"Influenza remains a major public health concern owing to its rapid evolution through antigenic drift and its potential to cause global pandemics. These factors contribute to widespread infection, severe health complications, and significant mortality worldwide. To understand the dynamics of the disease and control the dispersion of influenza, the existing susceptible, exposed, vaccinated, symptomatic infected, asymptomatic infected and recovered () framework is enhanced with a more complex mathematical model. This extension approach allows for the incorporation of multiple factors, including vaccination, waning immunity, and asymptomatic disease carriers. The estimation of , the basic reproduction number of the virus, is one of the outcomes vital to understanding the transmission of the virus. The virus's sensitivity to changes in control measures, such as antivirals and vaccination drives, is analyzed. The non‐standard finite difference method and Runge‐Kutta method are employed for numerical simulations. These results demonstrate a noticeable convergence and accuracy using the NSFD approach, particularly when observing different time intervals. By analyzing both disease‐free and endemic states, interventions aimed at eradicating or stabilizing the virus are assessed. This study provides valuable evidence for the development of effective health strategies. The insights and methods presented in this study can strengthen influenza control efforts and enhance global preparedness for future pandemics.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"34 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144133448","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":"Effect of Atomic Charges on C2H2/CO2/CH4 Separation Performances of Covalent-Organic Framework Adsorbents","authors":"Hakan Demir, Ilknur Erucar","doi":"10.1002/adts.202500060","DOIUrl":"https://doi.org/10.1002/adts.202500060","url":null,"abstract":"A critical factor for the accuracy of computational screening studies is the method employed to assign atomic charges. While chemically meaningful atomic charges can be obtained using a quantum chemistry method-based charge assignment technique (density-derived electrostatic and chemical method (DDEC6)), its application to large material datasets remains computationally demanding. As an alternative, machine-learning (ML) models can offer the ability to determine atomic charges with high accuracy and speed. Herein, two ML models, Partial Atomic Charge Predicter for Porous Materials based on Graph Convolutional Neural Network (PACMAN) and Partial Atomic Charges in Metal-Organic Frameworks (PACMOF), are utilized to predict atomic charges in Clean, Uniform, Refined with Automatic Tracking from Experimental Database (CURATED) covalent-organic frameworks (COFs). The predicted atomic charges are used in simulations to assess COFs' C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub>/CH<sub>4</sub> separation performances in comparison with reference DDEC6-based performances. Results show PACMAN charges can more effectively reproduce DDEC6-based charges and corresponding separation performance metrics, underscoring their suitability for high-throughput material screening. Additionally, the proportions of Coulombic interactions to van der Waals interactions are systematically analyzed, revealing substantial variation across both narrow and wide pores. This study highlights that ML models can be applied to obtain atomic charges that could enable attaining accurate material performance evaluations.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"19 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144137112","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}