Advanced Theory and Simulations最新文献

Numerical Analysis of Magnetohydrodynamics Mixed Convection and Entropy Generation in a Double Lid-Driven Cavity Using Ternary Hybrid Nanofluids

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-28 DOI: 10.1002/adts.202401357

Basma Souayeh

{"title":"Numerical Analysis of Magnetohydrodynamics Mixed Convection and Entropy Generation in a Double Lid-Driven Cavity Using Ternary Hybrid Nanofluids","authors":"Basma Souayeh","doi":"10.1002/adts.202401357","DOIUrl":"https://doi.org/10.1002/adts.202401357","url":null,"abstract":"The present study numerically investigates the effects of a magnetic field on mixed convection flow and entropy generation within a double lid-driven square cavity filled with a hybrid nanofluid. The flow is induced by two isothermally heated semi-circles located on the bottom and left walls of the cavity. The cavity is filled with a ternary composition of hybrid nanofluid (aluminum oxide/silver/copper oxide-water) and is exposed to a uniform magnetic field. The velocity ratio of the moving lids and the radius ratio of the semi-circles are key parameters in the analysis. The study employs the finite volume method and full multigrid acceleration to solve the coupled continuity, momentum, energy, and entropy generation equations, along with the relevant boundary conditions. Key dimensionless parameters considered include the Hartmann number (0 ≤ Ha ≤ 100), Richardson number (0.01 ≤ Ri ≤ 1), hybrid nanofluid volume fraction (3% ≤ ϕ ≤ 12%), internal semi-circle radius ratio (β = 0.5 and 1), and velocity ratio (−2 ≤ λ ≤ 2). Results revealed that the optimal heat transfer is achieved for Ri = 0.04, Ha = 100, ϕ = 0%, β = 1, and λ = 0.5 with 63% enhancement. Moreover, the maximum entropy generation rates are obtained for the same parameters with a rate of 47%, reflecting the complex balance of enhanced heat transfer and associated irreversibility's. Results reveal also that heat transfer and entropy generation are a decreasing function of Hartmann number implying a suppress of fluid motion due to the Lorentz force. This study provides a valuable resource and parametric analysis for researchers and engineers, aiding in the design and optimization of thermal management systems for various industrial applications, including heat exchangers, nuclear reactors, and energy systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"2 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143050845","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}

引用次数: 0

Molecular Dynamics Study of Fretting Wear Characteristics of Silicon Nitride Bearings

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-28 DOI: 10.1002/adts.202401119

Qi Zheng, Jian Liu, Hui Yang, Tao Chen, Weiwen Hu, Nanxing Wu

{"title":"Molecular Dynamics Study of Fretting Wear Characteristics of Silicon Nitride Bearings","authors":"Qi Zheng, Jian Liu, Hui Yang, Tao Chen, Weiwen Hu, Nanxing Wu","doi":"10.1002/adts.202401119","DOIUrl":"https://doi.org/10.1002/adts.202401119","url":null,"abstract":"To study fretting wear characteristics of silicon nitride bearing. Atomic model of surface fretting wear of silicon nitride bearing is constructed by molecular dynamics method and deep learning self-fitting potential function. First principles are used to match silicon nitride crystal parameters; Dynamic analysis of fretting wear process of nanoscale silicon nitride bearing is realized. Experiment shows that friction force in the Z direction is a maximum of 3.5 nN. The output potential energy 2.31 × 107 eV is 1.63 times that of the y-axis, which is main factor causing the fretting wear. The force perpendicular to the direction of roller and the collar of silicon nitride bearings should be avoided in the process of using or transporting the bearings. Silicon nitride bearing fretting wear process is non-transient elastic stress-strain, along the rolling plane extension, in the roller rolling direction to form a sharp angle shape high strain linear region. Bearing Z direction damage degree increased; Silicon nitride bearing surface layer has 22.47% of the N─Si bond fracture. The study of the fretting wear characteristics of silicon nitride ceramic bearings has a reference value for reducing the surface friction of silicon nitride bearings and improving the life of silicon nitride bearings.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"206 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143050927","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}

引用次数: 0

Crystal Structure Prediction of Cs–Te with Supervised Machine Learning

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-24 DOI: 10.1002/adts.202401344

Holger-Dietrich Saßnick, Caterina Cocchi

引用次数: 0

Binding Selectivity of Inhibitors to BRD2 Uncovered by Molecular Docking and Molecular Dynamics Simulations

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-24 DOI: 10.1002/adts.202401262

Qiuxue Bai, Ruige Wang, Shili Qin, Bing Zhao, Lin Chen

{"title":"Binding Selectivity of Inhibitors to BRD2 Uncovered by Molecular Docking and Molecular Dynamics Simulations","authors":"Qiuxue Bai, Ruige Wang, Shili Qin, Bing Zhao, Lin Chen","doi":"10.1002/adts.202401262","DOIUrl":"https://doi.org/10.1002/adts.202401262","url":null,"abstract":"Bromodomain-containing protein 2 (BRD2) plays a significant role in the development and progression of various diseases. Investigating the binding selectivity of the two bromodomains BD1 and BD2 of BRD2 (BRD2-BD1 and BRD2-BD2) with specific inhibitors can provide valuable insights for rational design of novel therapeutic drugs. Thus, molecular dynamics (MD) simulations are employed to evaluate the selective mechanisms of three BRD2 inhibitors, Spd16, BBC0403, and SJ1461, toward BRD2-BD1 and BRD2-BD2. Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) and Solvation Interaction Energy (SIE) methods are further employed to analyze the interaction modes and compare the binding free energies of BRD2-BD1 and BRD2-BD2 with these inhibitors. Although these inhibitors exert different effects on the internal structures of BRD2-BD1 and BRD2-BD2, their interaction patterns with these two bromodomains are similar. Phe372, Leu381, Tyr386, and Cys425 play key roles in the interaction between BRD2-BD2 and these three inhibitors, while Pro98, Leu108, Asn156, and Ile162 are the critical residues for the binding of BRD2-BD1 with these inhibitors. Non-polar interactions, particularly van der Waals interactions, serve as the primary driving force behind the binding of these inhibitors with BRD2-BD1 and BRD2-BD2. The findings of this study provide valuable insights for the rational design of novel BRD2 inhibitors.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"58 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143026656","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}

引用次数: 0

Boosting Efficiency in Flexible Perovskite Solar Cells with Novel HTLs and ETLs: A drift-diffusion numerical study of CBz-PAI Interlayers and MXene Back Contacts 利用新型HTLs和ETLs提高柔性钙钛矿太阳能电池效率：CBz-PAI夹层和MXene背触点漂移扩散数值研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-22 DOI: 10.1002/adts.202401161

Mohamed Amine Benatallah, Abdennour Elmohri, Yaacoub Ibrahim Bouderbala, Mir Waqas Alam, Selma Rabhi

{"title":"Boosting Efficiency in Flexible Perovskite Solar Cells with Novel HTLs and ETLs: A drift-diffusion numerical study of CBz-PAI Interlayers and MXene Back Contacts","authors":"Mohamed Amine Benatallah, Abdennour Elmohri, Yaacoub Ibrahim Bouderbala, Mir Waqas Alam, Selma Rabhi","doi":"10.1002/adts.202401161","DOIUrl":"https://doi.org/10.1002/adts.202401161","url":null,"abstract":"In this study, the functioning of flexible perovskite solar cells (FPSCs) is examined using drift-diffusion SCAPS-1D simulations under ideal conditions. The focus is on the CBz-PAI interlayer at the perovskite and hole transport layer (HTL) interface and the impact of innovative materials for HTLs, electrons transport layers (ETLs), and transparent conduction electrodes (TCOs), such as AZO and MXene, in the front and back contacts. Initially, 50 configurations of ETLs, including BaZrS3, SnS2, STO, WS2, and ZrS2, as well as HTLs such as ACZTSe, CuBiS3, CZGS, and D-PBTTT-14, are tested to identify optimal architecture for enhancing device efficiency. The incorporation of the CBz-PAI interlayer effectively reduces interfacial charge recombination, minimizing VOC losses and boosting overall performance. After further optimization and the integration of MXene as a back contact, the final FPSC design (PET/ITO/AZO/ZrS2/(FAPbI3)0.77(MAPbBr3)0.14(CsPbI3)0.09/CBz-PAI/CZGS/MXene-V3C2F2) achieves an impressive PCE of 27.17%, setting a new benchmark for FPSC efficiency.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"81 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142991960","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}

引用次数: 0

In silico Comparative Study of the Anti-Cancer Potential of Inhibitors of Glucose-6-Phosphate Dehydrogenase Enzyme Using ADMET Analysis, Molecular Docking, and Molecular Dynamic Simulation 葡萄糖-6-磷酸脱氢酶抑制剂抗癌潜力的ADMET分析、分子对接和分子动力学模拟的计算机对比研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-20 DOI: 10.1002/adts.202400757

Cromwel Tepap Zemnou

{"title":"In silico Comparative Study of the Anti-Cancer Potential of Inhibitors of Glucose-6-Phosphate Dehydrogenase Enzyme Using ADMET Analysis, Molecular Docking, and Molecular Dynamic Simulation","authors":"Cromwel Tepap Zemnou","doi":"10.1002/adts.202400757","DOIUrl":"https://doi.org/10.1002/adts.202400757","url":null,"abstract":"Cancer is marked by the rapid, unregulated growth and division of abnormal cells, often overwhelming healthy cells and compromising normal function. Given the limitations of current therapies, there is an urgent demand for novel drugs. The enzyme glucose-6-phosphate dehydrogenase (G6PD), essential to the pentose phosphate pathway (PPP) and frequently associated with cancer cell metabolism, presents a promising target for cancer treatment. However, no G6PD inhibitor is yet validated as an approved drug. This study focuses on the in silico assessment and comparative analysis of the anticancer potential of five G6PD inhibitors: glucose-6-phosphate dehydrogenase inhibitor 1 (G6PDi1), 3alpha,21-Dihydroxy-5alpha-pregnant-20-one (THDOC), dehydroepiandrosterone (DHEA), 6-aminonicotinamide (6-AN), and polydatin (PD). Molecular docking results show that G6PDi1 exhibits the highest binding affinity (−8.65 kcal mol−1) among the inhibitors tested. ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) pharmacokinetics, and biological activity assessments identified PD, THDOC, and G6PDi1 as the most promising G6PD inhibitors. Furthermore, a 100 ns molecular dynamics (MD) simulation combined with Molecular Mechanics/Poisson-Boltzmann surface (MM-PBSA) post-simulation analysis indicated stability and compactness for all compounds, with no significant deviations observed throughout the simulation period. These findings suggest THDOC and G6PDi1 as potential candidates for developing effective cancer therapeutics targeting G6PD.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"6 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142990555","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}

引用次数: 0

Effect of Wall Slip on the Extrusion Characteristics of 3D Printing of Cementitious Materials 壁面滑移对3D打印胶凝材料挤压特性的影响

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-20 DOI: 10.1002/adts.202400977

Yibo Wang, Ming Yan, Kun Yang, Chenyang Ao, Changzai Ren

引用次数: 0

Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation 利用分子动力学模拟研究压力对FeAl合金凝固过程组织特性的影响

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-20 DOI: 10.1002/adts.202401210

Ridwan Ridwan, Sudarno Sudarno, Wahidin Nuriana

引用次数: 0

Dynamic Numerical Model of Mucus Feeding in Gastropoda 腹足动物粘液摄食的动态数值模型

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-20 DOI: 10.1002/adts.202401405

Alexander E. Filippov, Stanislav N. Gorb, Wencke Krings

{"title":"Dynamic Numerical Model of Mucus Feeding in Gastropoda","authors":"Alexander E. Filippov, Stanislav N. Gorb, Wencke Krings","doi":"10.1002/adts.202401405","DOIUrl":"https://doi.org/10.1002/adts.202401405","url":null,"abstract":"Molluscan mucus plays vital roles in various behaviors, particularly in feeding, by capturing food particles in a net-like structure. Recent findings underscore the role of snail saliva in particle retention by reducing particle loss following radula scraping. Given the challenges of studying snail saliva or mucus in small volumes, a numerical model using MATLAB is developed to simulate interactions between mucus, saliva, and food particles during feeding, focusing on varying viscosity, and adhesion levels. The study demonstrates that the adhesive and viscous properties of saliva are critical for particle capture, directly impacting feeding efficiency. Simulations show that higher adhesion (“stickiness”) in saliva enhances particle retention, consistent with observations that feeding efficiency depends on the physical properties of saliva. Furthermore, older viscous saliva can form boundary “belts” that direct younger, less viscous saliva with food particles toward the mouth, improving feeding efficiency by minimizing lateral diffusion. This protocol provides a flexible framework, enabling future parameter adjustments to explore how aquatic environments may select for saliva with increased shear resistance and stability, which are essential for the species' ecological adaptability. Additionally, this study presents a protocol for operating with arrays of variable lengths in numerical simulations.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142990565","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}

引用次数: 0

An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques 利用数据挖掘技术分析浮动区增长中难以捉摸的关系

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-01-17 DOI: 10.1002/adts.202400781

Lucas Vieira, Robert Menzel, Martin Holena, Natasha Dropka

引用次数: 0