Advanced Theory and Simulations最新文献

{"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}

{"title":"An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques","authors":"Lucas Vieira, Robert Menzel, Martin Holena, Natasha Dropka","doi":"10.1002/adts.202400781","DOIUrl":"https://doi.org/10.1002/adts.202400781","url":null,"abstract":"High-purity silicon single crystals, essential in the renewable energy value chain, can be grown using the Floating Zone (FZ) method. Increasing the yield of the FZ process while maintaining its stability is a complex but sought-after goal. This study examines intricate relationships in FZ growth, focusing on how representative crystal quality and process stability measures are influenced by various process parameters simultaneously. Data mining techniques are applied to synthetic data from numerical simulations. Regression Trees identified model parameters and their ranges responsible for complex behavior of the quantities of interest, some of which are undetected by bivariate correlation coefficients. Quantities at the center of the crystal are highly affected by the crystal radius and pulling rate, while quantities near the surface of the crystal are more sensitive to the reflector and inductor parameters due to their proximity. The results illustrate how data mining techniques can support informed parameter engineering of the FZ process toward desirable goals.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"37 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142987819","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":"Inspecting the Role of Dimensional Anisotropy and Oxidized Environment on the Complex Dielectric Responses of CdSe/ZnS Ellipsoidal Core/Shell Quantum Dots with Embedded Impurities","authors":"A. Naifar, K. Hasanirokh","doi":"10.1002/adts.202401170","DOIUrl":"https://doi.org/10.1002/adts.202401170","url":null,"abstract":"This research investigates the interplay between self-polarization, structural anisotropy and impurity effects on the complex dielectric function (CDF) of CdSe/ZnS ellipsoidal core–shell quantum dots (ECSQDs) surrounded by HfO₂ and SiO₂ oxides with the aim of optimizing their performance in next-generation optoelectronic devices. Analytical formulas of linear and third order nonlinear optical of susceptibility χ⁽³⁾ as well as the CDF are derived by compact-density matrix formalism applied to a two-state system. Numerical results indicated that electron energy states exhibited a complex dependence on both core and shell ellipticity (<i>δ</i>₁ and <i>δ</i>₂) along with witnessed red and blue shifts due to anisotropic quantum confinement along the major and minor axes. The oscillator strengths of quantum transitions non-monotonously depend on the structural anisotropy of the layers due to the different location of carriers. More importantly, computations showed that resonant peaks of real and imaginary parts of CDF could be precisely modulated through the dielectric medium, shape-induced effects and size parameters. The Eccentricity of the core seems to dominate over that of the shell affecting the amplitude of computed nonlinear properties. Our model can be engineered to optimize electron transport by enhancing energy confinement and protecting quantum information from destructive interference mechanisms.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"19 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142987817","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":"Thermoelectric Performance Predictions Combining Experiments with Multi-Band Modelling","authors":"Bharti Agrawal, Titas Dasgupta","doi":"10.1002/adts.202401222","DOIUrl":"https://doi.org/10.1002/adts.202401222","url":null,"abstract":"The search for high-performance thermoelectric (TE) materials requires accurate property predictions and the development of analytical models to mimic the temperature dependent charge and heat transport in semiconductors. This is a non-trivial task as most thermoelectric materials have complex electronic band structures with multiple bands contributing to charge transport. In this work, it is shown that using a combination of experiments and a recently developed multi-band modelling technique, it is possible to accurately predict the temperature and doping dependent properties of TE materials. The steps involved are experimental data collection, model parameter generation, and data interpolation. The methodology is elaborated using the example of Mg&lt;sub&gt;2&lt;/sub&gt;Si&lt;sub&gt;0.3&lt;/sub&gt;Sn&lt;sub&gt;0.7&lt;/sub&gt; which is a high-performance, low-cost thermoelectric material. 3-D maps of power factor and thermoelectric figure of merit (&lt;span data-altimg=\"/cms/asset/6e2f8b6e-4841-4c46-9d8f-f619b7c2eebd/adts202401222-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"2\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts202401222-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mrow data-semantic-annotation=\"clearspeak:simple;clearspeak:unit\" data-semantic-children=\"0,1\" data-semantic-content=\"2\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"z upper T\" data-semantic-type=\"infixop\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"3\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;/mjx-mrow&gt;&lt;/mjx-semantics&gt;&lt;/mjx-math&gt;&lt;mjx-assistive-mml display=\"inline\" unselectable=\"on\"&gt;&lt;math altimg=\"urn:x-wiley:25130390:media:adts202401222:adts202401222-math-0001\" display=\"inline\" location=\"graphic/adts202401222-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;mrow data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple;clearspeak:unit\" data-semantic-children=\"0,1\" data-semantic-content=\"2\" data-semantic-role=\"implicit\" data-semantic-speech=\"z upper T\" data-semantic-type=\"infixop\"&gt;&lt;mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"3\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;z&lt;/mi&gt;&lt;mo data-semantic-=\"\" data-semantic-added=\"true\" data-semantic-operator=\"infixop,⁢\" data-semant","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"144 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142987820","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 Ti Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO2: A Systematic DFT Approach","authors":"Muhammad Jawad, Sikander Azam, Amin Ur Rahman, Shafaat Hussain Mirza, Noor ul Amin, Abdul Shakoor, Muhammad Faizan","doi":"10.1002/adts.202400778","DOIUrl":"https://doi.org/10.1002/adts.202400778","url":null,"abstract":"In this work, the density functional theory (DFT) calculations in wien2k code to investigate the effect of (Titanium) Ti doping (25% and 50%) in ZrO<jats:sub>2</jats:sub> is utilized. The negative values of the E<jats:sub>f,</jats:sub> i.e., −2.14, −3.42 and −2.31 as well as energy versus volume curves show the stability of pure, 25% and 50% doped ZrO<jats:sub>2</jats:sub>. From band structure and density of states results it is confirmed that upon doping Ti, the band gap of ZrO<jats:sub>2</jats:sub> become direct from indirect and reduces from 3.10 eV to 1.26(25% doped)/1.16(50% doped). The optical investigations reveal that incorporation of Ti improved the optical properties significantly, which show the significance of these materials for optoelectronic device applications. The thermoelectric properties are investigated using the Boltzmann transport theory. The Seebeck coefficient, electronic conductivity, thermal conductivity, power factor and figure of merit is calculated. The obtained results show that the under study compounds are best candidates for different thermoelectric applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"41 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142986206","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":"Detrimental Effect of T261I and R287W SMAD3 Variants on Early Osteoarthritis: A Potential Anti-Inflammatory Molecule for Personalized Treatment","authors":"Janakiraman V, Sudhan M, Sheikh F. Ahmad, Haneen A. Al-Mazroua, Shiek S. S. J. Ahmed","doi":"10.1002/adts.202400740","DOIUrl":"https://doi.org/10.1002/adts.202400740","url":null,"abstract":"Osteoarthritis (OA) is an inflammatory disease that primarily impacts the elder population worldwide. Mothers against decapentaplegic homolog 3 (SMAD3), a member of the SMAD family, activates multiple cytokines and suggested as a therapeutic target for OA. <i>SMAD3</i> variations may affect its protein structure and drug response. This study aimed to screen 195 SMAD3 variants to determine their structural consequences affecting the binding site and affinity of its known inhibitor (SIS-3). Of these, T261I and R287W are associated with the early onset of OA causing deleterious effects. Molecular docking with SIS-3 against native (−4.57 kcal mol⁻¹) and variants shows a change in binding affinities (T261I, −5.02 kcal mol⁻¹, and R287W, −4.20 kcal mol⁻¹). Consequently screening 3363 anti-inflammatory compounds,N-[[2-(3,5-dimethoxyphenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (N2P) exhibits increased affinity with native (−6.81 kcal mol⁻¹), T261I (−6.91 kcal mol⁻¹), and R287W (−6.90 kcal mol⁻¹) along with MM/GBSA binding energy of −49.20, −50.49, and −50.46 kcal mol⁻¹ than SIS-3. Further, dynamics simulations reveal conformational stability of N2P with SMAD3 native and variants. The density functional theory confirms the electron transfer capability of N2P in binding with SMAD3 variants. These findings provide insights into structural consequences of SMAD3 variants, improving the understanding of its role in OA and treatment strategies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"76 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142962770","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":"Accelerated Discovery of Gas Response in CuO via First‐Principles Calculations and Machine Learning","authors":"Yu Chen, Yujiao Sun, Zijiang Yang, Sheng Huang, Xiuquan Gu","doi":"10.1002/adts.202401299","DOIUrl":"https://doi.org/10.1002/adts.202401299","url":null,"abstract":"Recent advancements in gas‐sensitive materials based on metal oxides have mainly relied on experimental trial and error, which is time‐consuming and costly. To address this, a novel approach combining first‐principles calculations and machine learning is proposed to predict the gas response properties of materials. Copper oxide (CuO) is used as a representative material for validation. Six characteristic parameters are selected at the electron and atomic structure level, including adsorption energy (Eads), bandgap (Eg), distortion degree, conduction band minimum (CBM), valence band maximum (VBM), and bond length (d), to build an accelerated gas response discovery model. The results indicate that gas response is determined by changes in these parameters upon gas adsorption, though no direct correlation is found. Machine learning algorithms are applied to establish correlation models, achieving an accuracy of 83.75%. Analysis reveals that the distortion degree has the most significant impact on a gas response (28.57%), while the VBM contributes the least (4.76%). CuO exhibits a strong response to gases like C<jats:sub>3</jats:sub>H<jats:sub>8</jats:sub>O, C<jats:sub>4</jats:sub>H<jats:sub>10</jats:sub>O, CO, H<jats:sub>2</jats:sub>, and NO<jats:sub>2</jats:sub>, but minimal response to C<jats:sub>6</jats:sub>H1<jats:sub>5</jats:sub>N and C<jats:sub>8</jats:sub>H<jats:sub>10</jats:sub>, consistent with literature findings. This work offers new insights for sensor development and could enhance the efficiency of material discovery in gas sensing applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"6 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142961608","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":"Dual Electric-Double-Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All-Atom Molecular Dynamics Simulations (Adv. Theory Simul. 1/2025)","authors":"Rikuo Suzuki,&nbsp;Antonio De Nicola,&nbsp;Junji Kido,&nbsp;Hiroyuki Matsui,&nbsp;Giuseppe Milano","doi":"10.1002/adts.202570001","DOIUrl":"10.1002/adts.202570001","url":null,"abstract":"<p>All-atom molecular dynamics simulations allow us to investigate the conformation of polyethyleneimine on zinc oxide surfaces. The cover picture illustrates that the coil geometry of the polyethyleneimine reduces the work function of zinc oxide cathodes and enhances the performance of organic optoelectronic devices such as organic light-emitting diodes. For further information, see article number 2400708 by Rikuo Suzuki, Antonio De Nicola, Junji Kido, Hiroyuki Matsui, Giuseppe Milano.\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 1","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202570001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142961479","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":"Adaptive Robust Formation Tracking Control for Traffic Cone Robots Under Uncertain Disturbances: With Leakage and Dead Zone Types","authors":"Jiale Zhang, Chuanwei Zhang, Shengjie Jiao, Peilin Qin, Meng Wei, Gaoqi Lian","doi":"10.1002/adts.202401247","DOIUrl":"https://doi.org/10.1002/adts.202401247","url":null,"abstract":"Traffic cones, as indispensable safety facilities for road maintenance, play a crucial role in directing traffic flow and ensuring construction safety. This study addresses the challenge of adaptive robust formation tracking control for uncertain traffic cone robots (TCRs). Based on the Udwadia–Kalaba method, the kinematic constraints of the TCRs are designed by the artificial potential function. Those constraints are considered as the control objectives realized by robust control. The uncertainty of the TCRs in this study includes matching and mismatching components. To address matching uncertainties, adaptive parameters incorporating dead-zone and leakage terms are introduced, enabling precise real-time estimation of uncertainty dynamics. For mismatching uncertainties, a geometric decomposition approach is employed, effectively isolating them in a subspace orthogonal to the formation tracking range space. The proposed system is validated through extensive simulations and real-world experiments, demonstrating its robustness and practical effectiveness in addressing the stated challenges.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"118 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142940428","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":"Masthead (Adv. Theory Simul. 1/2025)","authors":"","doi":"10.1002/adts.202570002","DOIUrl":"10.1002/adts.202570002","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202570002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142940429","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}