Advanced Theory and Simulations最新文献

{"title":"Unveiling the Potential of Ba2Zn5As6 and Ba2Zn5Sb6: A Comprehensive DFT Study","authors":"Haci Ozisik, Messaoud Caid, Engin Deligoz, Djamel Rached, Youcef Rached","doi":"10.1002/adts.202401099","DOIUrl":"https://doi.org/10.1002/adts.202401099","url":null,"abstract":"In this study, the structural, elastic, electronic, optical, and thermoelectric properties of Ba₂Zn₅X₆ (X = As, Sb) compounds within the orthorhombic space group <i>Pmna</i> (No. 53) are investigated using density functional theory (DFT). The analysis of phonon dispersion and elastic constants confirms that the compounds are both dynamically and mechanically stable. These results indicate that the Ba₂Zn₅X₆ (X = As, Sb) compounds have relatively low mechanical properties, indicating that they are likely to have low thermal conductivity. The vibrations of Ba atoms play an important role in the phonon thermal conductivity. In terms of electronic properties, the band structure analysis indicates that the compounds possess an indirect band gap (Γ-Y). The calculation of optical properties in the energy range 0–12 eV reveals important information about dielectric functions, refractive index, reflection, optical conductivity, and absorption coefficient. These calculations have shown that the compounds exhibit good optical efficiency. Furthermore, a detailed investigation and discussion of their thermoelectric properties, such as Seebeck coefficient, electronic thermal conductivity, and power factor, indicate that these compounds can be candidates for thermoelectric devices. These calculations provide valuable insights into enhancing the thermoelectric performance of these compounds.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"22 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608592","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":"Exploration of Half-Cycle Length of Converging Circular Wavy Duct with Diverging-Outlet: Turbulent Water Dynamics","authors":"I. L. Animasaun, Taseer Muhammad, Se-Jin Yook","doi":"10.1002/adts.202500038","DOIUrl":"https://doi.org/10.1002/adts.202500038","url":null,"abstract":"The dynamics of water-liquid flow through aluminum circular pipes are examined to investigate the effects of half-cycle length in converging wavy ducts with diverging outlets. This study provides insights into flow control, energy efficiency, enhanced heat transfer, and turbulence management, all of which have significant industrial applications. The SpaceClaim-generated duct designs have 40 mm major inlet diameters and 10 mm minor inlets on either side, with an output diverging to 10 mm. The Shear Stress Transport (SST) k-<span data-altimg=\"/cms/asset/f24a0aae-58c9-4b6e-b6e7-ba012a8369f7/adts202500038-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"436\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202500038-math-0001.png\"><mjx-semantics><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-role=\"greekletter\" data-semantic-speech=\"omega\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts202500038:adts202500038-math-0001\" display=\"inline\" location=\"graphic/adts202500038-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-role=\"greekletter\" data-semantic-speech=\"omega\" data-semantic-type=\"identifier\">ω</mi>$omega$</annotation></semantics></math></mjx-assistive-mml></mjx-container> model in ANSYS Fluent 2024R2 is used for better management of pressure gradients and precise prediction of boundary layer behavior. Meshing and simulation followed a strict methodology, assuring precision and dependability. It is worth noting that increasing the number of sinusoidal half-cycles increases turbulence, which raises the Reynolds number and enhances the cooling effect. Longer wavy ducts are shown to increase flow acceleration, resulting in greater output velocities and more turbulent kinetic energy production. Turbulent viscosity in a 2.5-period sinusoidal wavy duct rises dramatically with inflow velocity and temperature. A 12.5-period sinusoidal wavy duct is substantially more turbulent viscosity than a 2.5-period duct. These findings have important implications for applications that require improved heat dissipation and flow control, including heat exchanger design and thermal management systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"54 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608595","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":"Dynamical Analysis of Breast Cancer Progression with Noise Effects and Impulsive Therapeutic Interventions","authors":"Fathima Nasrin Shajahan, Rajivganthi Chinnathambi","doi":"10.1002/adts.202401425","DOIUrl":"https://doi.org/10.1002/adts.202401425","url":null,"abstract":"Breast cancer remains one of the most prevalent cancers globally and is a leading cause of cancer-related mortality in women. This study investigates the dynamics of interactions among healthy, cancer and immune cells through an impulsive model incorporating chemotherapy and immunotherapy's effects, under the influence of stochastic perturbations. The combined effects of periodic treatments and stochastic variations are analyzed, offering valuable insights into disease progression and therapeutic strategies. The model is constructed using three auxiliary equations to establish the existence, positivity, and uniqueness of solutions. The global stability of the system's solutions is demonstrated through the construction of a Lyapunov function, while the boundedness of the solution's expectation is verified using a comparison theorem for impulsive equations. Criteria for the extinction and non-persistence of healthy cells, cancer cells, and immune populations are derived, along with conditions for the weak and stochastic persistence of cancer cells. Numerical simulations are conducted to support the theoretical findings, highlighting the biological implications of the results.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"32 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608691","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 Frequency-Domain Lattice Boltzmann Method (FreqD-LBM): A Versatile Tool to Predict the QCM Response Induced by Structured Samples","authors":"Diethelm Johannsmann, Paul Häusner, Arne Langhoff, Christian Leppin, Ilya Reviakine, Viktor Vanoppen","doi":"10.1002/adts.202401373","DOIUrl":"https://doi.org/10.1002/adts.202401373","url":null,"abstract":"The quartz crystal microbalance with dissipation monitoring (QCM-D) is routinely used to investigate structured samples. Here, a simulation technique is described, that predicts the shifts of frequency and half bandwidth, Δ<i>f_n</i> and ΔΓ<i>_n</i>, of a quartz resonator operating on different overtone orders, <i>n</i>, induced by structured samples in contact with the resonator surface in liquid. The technique, abbreviated as FreqD-LBM, solves the Stokes equation in the frequency domain. The solution provides the complex amplitude of the area-averaged tangential stress at the resonator surface, from which Δ<i>f_n</i> and ΔΓ<i>_n</i> are derived. Because the dynamical variables are complex amplitudes, the viscosity can be complex, as well. The technique naturally covers viscoelasticity. Limitations are linked to the grid resolution and to problems at large viscosity. Validation steps include viscoelastic films, rough surfaces, an oscillating cylinder in a viscous medium, and a free-floating sphere above the resonator. Application examples are soft adsorbed particles, stiff adsorbed particles, and a large, immobile spherical cap above the resonator, which allows to study the high-frequency properties of the material in the gap. FreqDLBM runs on an office PC and does not require expert knowledge of numerical techniques. It is accessible to an experimentalist.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"22 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600012","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":"Issue Information (Adv. Theory Simul. 3/2025)","authors":"","doi":"10.1002/adts.202570006","DOIUrl":"https://doi.org/10.1002/adts.202570006","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 3","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202570006","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143595036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of Electro-Magnets on Enhanced Hall-Effect Amplifier Nanoscale Device (HAND) – Part 2: Optimization Review","authors":"Raz Mottes, Elior Haffner, Daniel Netanyahu, Avi Karsenty","doi":"10.1002/adts.202500033","DOIUrl":"https://doi.org/10.1002/adts.202500033","url":null,"abstract":"A series of complex, complementary numerical and analytical analyses are performed toward the challenging fabrication of the next generation of a nanometric device entitled hall amplifier nanoscale device (HAND). This nanoscale device, based on the well-known macro–Hall effect, possesses two modes of operation: Amplification mode, using a direct current (DC) applied voltage, and Mixer mode, using an alternating current (AC) applied voltage. Per the Hall effect, the device receives a current as an input, and creates a voltage as an output, creating low input impedance, as well as high output impedance. Models are developed to forecast the device's functionality, quality and reliability, with a focus on phenomena such as local heat transfer and mega-magnet feasibility inside integrated circuits. The pre-processing optimization study focused on two main areas (among others): The material composition of the device (e.g., superconductors, ferromagnetic materials, and graphene), and its geometry (e.g., bar, coil, shape, dimensions, and more). As compared to existing Hall effect-based micro- and nanoscale sensors and devices, HAND presents broader opportunities with its two modes of operation, with possible usage in electronic circuits at very high frequencies (tens of Terahertz (THz)), increasing computing rates in the microelectronics industry.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600016","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":"Hydration Pattern of Ionic Liquids in the Stabilization of Insulin Dimer: A Computational Perspective (Adv. Theory Simul. 3/2025)","authors":"Gopal Hema,&nbsp;Nallasivam Giri Lakshman,&nbsp;Kandhan Palanisamy,&nbsp;Muthuramalingam Prakash","doi":"10.1002/adts.202570005","DOIUrl":"https://doi.org/10.1002/adts.202570005","url":null,"abstract":"<p>The water molecules play a significant role in the stabilization of insulin dimer in the presence of [Cho]-based ILs. Microscopic and macroscopic studies reveal that [Cho-OAc] shows prominent stabilization of insulin dimer. The role of IL formulation concerning insulin dimer is to improve the transdermal and oral drug delivery systems. More details can be found in article 2400943 by Muthuramalingam Prakash and co-workers.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 3","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202570005","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143595035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Simulation Investigation on the Influence of the Small Radius Curved Track on Contact Characteristics Within Axle‐Box Bearings of Urban Rail Vehicles","authors":"Wentao Zhao, Jianming Ding, Qingsong Zhang, Xia He, Weiwei Liu","doi":"10.1002/adts.202401365","DOIUrl":"https://doi.org/10.1002/adts.202401365","url":null,"abstract":"In this paper, to study the influence of the small radius curved track on contact characteristics within axle‐box bearings adopting the double‐row cylindrical roller bearing, a rigid‐flex coupling bearing‐vehicle‐track spatial dynamic model of an urban rail vehicle is developed. The model's feasibility is verified through field tests and theoretical comparisons, and it is then employed to simulate a typical small radius curved track condition with a radius of 350 m. Contact forces of the roller‐raceway and the roller‐rib, as well as slip ratios of the roller and the cage within four axle‐box bearings of the front bogie, are analyzed. Results indicate that the influence of curved track conditions on contact forces and slip ratios of the axle‐box bearing on the left side of the front wheelset (i.e., wheelset 1) is highly significant, especially in the transition curve section. The maximum contact forces and slip ratios increase by approximately threefold compared to the tangent section.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"17 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143599514","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":"Fractional Insights in Tumor Modeling: An Interactive Study Between Tumor Carcinogenesis and Macrophage Activation","authors":"Parvaiz Ahmad Naik, Bijal M Yeolekar, Sania Qureshi, Mehmet Yavuz, Zhengxin Huang, Mahesh Yeolekar","doi":"10.1002/adts.202401477","DOIUrl":"https://doi.org/10.1002/adts.202401477","url":null,"abstract":"Biological studies have shown that macrophages play a dual role in cancer dynamics. Through the secretion of different factors, they can modulate the tumor microenvironment and directly interact with tumor cells. Active macrophages, more precisely tumor-associated macrophages (TAM), can secrete substances that increase the proliferation and survival of tumor cells, thus promoting tumor growth. This study explores the dynamic interactions between tumor carcinogenesis and macrophage activation through a newly developed mathematical model using the Caputo sense fractional operator. The main focus is to analyze the influence of macrophage polarization on tumor progression and cancer development. To precisely capture the dynamic behavior of macrophage-tumor interactions, the model is verified for qualitative analysis. The fixed points of the model are obtained and their stability analysis is carried out. It is started by explaining the essential components of the model and then assuring its mathematical reliability. The Adams–Bashforth–Moulton method (ABM) is also discussed to show its applicability and efficiency for the numerical results of the developed model. The findings shed light on cancer progress, potential analyses, and the influence of public information. The outcome of the study offers a more detailed understanding of possible treatment targets by highlighting the delicate balance between macrophage pro- and anti-tumor effects. The outcomes might improve public health policy, healthcare budget apportionment, and contest tumors and related infections. Further, it improves the understanding of tumor-immune system interactions and lays the solid basis for cancer treatment research. Finally, numerical simulations make our outcomes more significant.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600008","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 Theoretical Investigation on Pt(II) Complexes Consisting of 4-phenyl-1,2,3-triazole With Variant Linker Groups: Electronic Structures, Spectral Characters and Luminescence Mechanism","authors":"Dongting Huang, Pingjun Zhang, Jiannan Qin, Jingjie Tang, Fei Meng","doi":"10.1002/adts.202401146","DOIUrl":"https://doi.org/10.1002/adts.202401146","url":null,"abstract":"Square planar Pt(II) complexes are promising candidates for use as luminophores in organic light-emitting diodes (OLEDs). Recently, Wang et al. reported their findings on Pt(II) complexes that incorporate 4-phenyl-1,2,3-triazole with various linker groups (O, CH₂, C═O). These compounds exhibit different spectral characteristics and distinct quantum yields (Φp). In this work, a theoretical investigation of related Pt(II) complexes is presented utilizing density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. This research encompasses the study of geometric structure, electronic structure, spectral analysis, and luminescence mechanisms. Various wavefunction analysis techniques are employed, including frontier orbital analysis, charge decomposition analysis, excited state analysis, and reorganization energy calculations, etc. This study elucidates the effects of linker groups and systematically addresses the relationships between the structure and optical properties of platinum (Pt) complexes. This research provides deeper insights into the structure of Pt(II) complexes and paves the way for the design of novel phosphorescent emitters.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"11 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143582491","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}