Advanced Theory and Simulations最新文献_第3页

Theoretical Exploration of Si7X (X = Ge, Sn): Bridging Structural and Energy-Related Applications Si7X （X = Ge, Sn）的理论探索：桥接结构和能源相关应用

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-17 DOI: 10.1002/adts.202500136

Kada Bougherara, Abdelkader Bouhelal, Souraya Goumri-Said, Mohammed Benali Kanoun

{"title":"Theoretical Exploration of Si7X (X = Ge, Sn): Bridging Structural and Energy-Related Applications","authors":"Kada Bougherara, Abdelkader Bouhelal, Souraya Goumri-Said, Mohammed Benali Kanoun","doi":"10.1002/adts.202500136","DOIUrl":"https://doi.org/10.1002/adts.202500136","url":null,"abstract":"A comprehensive study is conducted on the structural, mechanical, dynamical, electronic, optical, and thermoelectric properties of Si7X (X = Ge and Sn) using first-principles calculations. Structural analysis confirms the stability of both compounds, while the elastic and mechanical properties reveal their ductile nature. Dynamical stability is verified through phonon dispersion spectra, ensuring the robustness of the predicted phases. Electronic band structure calculations indicate that both Si7Ge and Si7Sn are semiconductors with direct band gaps of 1.03 and 0.75 eV, respectively. These materials also exhibit excellent optical absorption, with coefficients reaching 105 cm−1, making them ideal for optoelectronic applications. The maximum photoconversion efficiency, determined using the spectroscopic limited maximum efficiency (SLME) method, is calculated to be 30.3% for Si7Ge and 23.2% for Si7Sn at 300 K. Furthermore, thermoelectric performance is evaluated, with the average figure of merit (ZT) found to be 0.76 for Si7Ge and 0.78 for Si7Sn, highlighting their potential for renewable energy applications. These results underscore the promise of Si7Ge and Si7Sn as multifunctional materials for photovoltaic, optoelectronic, and thermoelectric technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"3 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841323","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

Modeling the Diffusion Coefficient of Charge Carriers in Metal Ion Batteries using the Randles-Sevcik Equation 用Randles-Sevcik方程模拟金属离子电池中载流子扩散系数

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-17 DOI: 10.1002/adts.202500346

Eman I. Abd El-Latif, Mesfin Abayneh Kebede, Karthick Sekar, Talaat A. Hameed, Ibrahim S. Yahia, Hongcai Gao, Eslam Sheha

{"title":"Modeling the Diffusion Coefficient of Charge Carriers in Metal Ion Batteries using the Randles-Sevcik Equation","authors":"Eman I. Abd El-Latif, Mesfin Abayneh Kebede, Karthick Sekar, Talaat A. Hameed, Ibrahim S. Yahia, Hongcai Gao, Eslam Sheha","doi":"10.1002/adts.202500346","DOIUrl":"https://doi.org/10.1002/adts.202500346","url":null,"abstract":"Nowadays, the battery is the primary power source for electrifying the transition of the transport sector and bridging the gap in renewable energy intermittency. Furthermore, optimizing the electrochemical performance of the battery prevents its chemical aging, which can be verified by tuning the kinetic and diffusion parameters of the electrodes and electrolyte/electrode interface. This work focuses on predicting the diffusion parameters of metal batteries that are currently not experimentally realized in laboratory conditions. First, diffusion equations are used to analyze the relation between the diffusion coefficient and Warburg factor for the monovalent and multivalent metal ion batteries to predict the theoretical values of the diffusion coefficient at different temperatures. Second, the relationship between the charge transfer resistance and the Warburg factor is modeled to predict speculative behavior and calculate the fitting parameters. Finally, the modeled Randles-Sevcik equation indicated the relationship between peak current and the scan rate at different diffusion coefficients. Compared to the existing algorithms available for battery modeling, this research is the first of its kind.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"100 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841156","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

Can Pb-Free Halide Perovskites be Realized by Incorporating the Neutral or Anionic Molecule? 是否可以通过加入中性或阴离子分子来实现无铅卤化物钙钛矿？

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-16 DOI: 10.1002/adts.202401546

Yuanmao Hu, Shuai Zhao, Lin Chen

{"title":"Can Pb-Free Halide Perovskites be Realized by Incorporating the Neutral or Anionic Molecule?","authors":"Yuanmao Hu, Shuai Zhao, Lin Chen","doi":"10.1002/adts.202401546","DOIUrl":"https://doi.org/10.1002/adts.202401546","url":null,"abstract":"Exploring Pb-free perovskite alternatives is a major challenge in the current photovoltaic field. Direct substitution of Pb with a non-toxic cation usually lowers the structural or electronic dimension, thereby impacting the excellent photovoltaic properties of halide perovskites. In this work, Pb-free halide perovskites by incorporating the anionic or neutral molecules on the A-site of the perovskite lattice and assess the photovoltaic potential by first-principles calculations is constructed. The Pb-free perovskite CH4BiCl3 is predicted to have a direct bandgap within the optimal range for photovoltaic application. Due to the same electronic configuration of B-site Bi3+ and Pb2+ cations, the CH4BiCl3 exhibits a similar electronic band structure with Pb-based halide perovskites. The calculated effective masses and exciton binding energy of electron and hole indicate the high mobility of photogenerated carriers of CH4BiCl3. The excellent photovoltaic performance is demonstrated by calculating the spectroscopic limited maximum efficiency, which shows an efficiency of 30.9% for a typical thickness of 0.5 µm. The structural stability of cubic perovskite CH4BiCl3 is further evaluated by computing the decomposition energy and ab initio molecular dynamics simulation, demonstrating the thermodynamic stability of CH4BiCl3 at room temperature. These results can be a useful guide for exploring novel Pb-free perovskite materials.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"2 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836992","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

First Principles Calculations of Structural, Phonon, Mechanical, Optoelectronic, Photovoltaic, Thermoelectric and Thermodynamic Properties of Inorganic Novel Cubic Halide Perovskites Ca3AsX3 (X = Br, I) a DFT Study 无机新型立方卤化物钙钛矿Ca3AsX3 （X = Br， I）结构、声子、力学、光电、光伏、热电和热力学性质的第一性原理计算

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-15 DOI: 10.1002/adts.202500087

M. Kmichou, Rachid Masrour

{"title":"First Principles Calculations of Structural, Phonon, Mechanical, Optoelectronic, Photovoltaic, Thermoelectric and Thermodynamic Properties of Inorganic Novel Cubic Halide Perovskites Ca3AsX3 (X = Br, I) a DFT Study","authors":"M. Kmichou, Rachid Masrour","doi":"10.1002/adts.202500087","DOIUrl":"https://doi.org/10.1002/adts.202500087","url":null,"abstract":"Lead-free halide perovskites have garnered a lot of interest in researchers because of their pertinent properties. This paper examined the structural, phonon, mechanical, electronic, optical, photovoltaic, thermoelectric, and thermodynamic properties of Ca3AsX3(X = Br, I) using density functional theory calculations executed in the WIEN2k program. All of the compounds have been shown to be thermodynamically and dynamically stable after extensive investigation into their phase stability. The thermodynamic stability is checked using formation energy, and the dynamical stability is checked using phonon dispersion. These compounds' structural stability is confirmed by the examination of the elastic constant. Based on the results, Ca3AsBr3 and Ca3AsI3 all demonstrate semiconducting behavior, with corresponding bandgaps energies of 2.45 and 1.94 eV respectively. Their corresponding bandgap energies and significant optical absorption make them great options for photovoltaic and optoelectronic applications. Enhanced Ca3AsX3 utilization in thermoelectric devices is demonstrated by the figure of merit, Seebeck coefficient, power factor PF, and other thermoelectric characteristics. Ca3AsX3(X = Br, I) are advantageous in the solar industry due to its external quantum efficiency and short-circuit current of 13 and 20.66 mA.cm−2 respectively. The effect of temperature on the compound's entropy, free energy, enthalpy, and heat capacity is investigated in the study. This implies that Ca3AsX3(X = Br, I) compounds may open up new avenues for thermoelectric, optoelectronic, and photovoltaic system research.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836993","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

Theoretical Studies on the Structure and Properties of Bisubstituted Derivatives of Curcumin 姜黄素双取代衍生物结构与性质的理论研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-15 DOI: 10.1002/adts.202500009

Buwei Tian, Xiaoyu Li, Min Zhang

{"title":"Theoretical Studies on the Structure and Properties of Bisubstituted Derivatives of Curcumin","authors":"Buwei Tian, Xiaoyu Li, Min Zhang","doi":"10.1002/adts.202500009","DOIUrl":"https://doi.org/10.1002/adts.202500009","url":null,"abstract":"Curcumin is a diketone compound extracted from the rhizomes of a number of plants in the Zingiberaceae family and has a wide range of pharmacological activities. In order to improve its shortcomings such as poor stability and low bioavailability, it is often modified into monocarbonyl derivatives. In the present study, fluoro- and hydroxy-substituted monocarbonyl curcumin derivatives (compounds 1a–1e and 2a–2e) are systematically investigated through chemical calculations. Based on the most stable geometry of each substituent, vibrational frequencies, Conceptual Density Function Theory index (CDFT), Atoms in Molecule (AIM), and molecular docking are analyzed and structure-activity relationships (SAR) are derived. The results show that both fluorine substitution and hydroxyl substitution contribute to the reactivity of the molecules, with the hydroxyl substituents showing a stronger willingness to react. The presence of aqueous solution in the system improves the reactivity of the compounds. The results provide new and important information to further grasp the structure and properties of curcumin derivatives and also provide reference and guidance for the design and development of such drugs.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836995","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

Shifting the Selectivity of Perethylated Pillar[5]arene through Functionalization toward the Separation of Isomers of Ethyltoluene – A DFT and Molecular Dynamics Study 通过功能化转移过乙基化柱[5]芳烃对乙基甲苯异构体分离的选择性——DFT和分子动力学研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-11 DOI: 10.1002/adts.202500277

Sam Sushima M, Rajadurai Vijay Solomon

{"title":"Shifting the Selectivity of Perethylated Pillar[5]arene through Functionalization toward the Separation of Isomers of Ethyltoluene – A DFT and Molecular Dynamics Study","authors":"Sam Sushima M, Rajadurai Vijay Solomon","doi":"10.1002/adts.202500277","DOIUrl":"https://doi.org/10.1002/adts.202500277","url":null,"abstract":"Isomers of ethyltoluene are widely utilized in various industries owing to their diverse properties. However, separating the meta‐ethyltoluene (MET) and para‐ethyltoluene (PET) isomers from their mixture, often produces during industrial production, poses a significant challenge. Conventional separation methods are ineffective because of the similar properties of isomers, and the process often generates environmentally harmful by‐products. To tackle this challenge, perethylated bromopillar[5]arenes (EBP5) are employed to selectively complex with PET, facilitating isomer separation. This study investigates tuning selectivity by replacing the bromo functionality with carboxylic acid and methoxy groups (ECP5 and EMP5), utilizing density functional theory calculations and molecular dynamics simulations. The complexation energies confirm that EBP5 effectively attracts PET, forming a stable host‐guest complex, while MET exhibits strong stability within the ECP5 and EMP5 environments. The NCI and QTAIM studies reveal the non‐covalent interactions stabilizing the isomers within the host cavities. A 10 ns molecular dynamics simulation verifies the stability and behavior of these complexes and isomers. This findings suggest that functionalized perethylated pillar[5]arenes can selectively separate para/meta isomers, with enhanced functionality and improves encapsulation. This research contributes to the development of selective host molecules for key organic compounds.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"25 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819146","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

Issue Information (Adv. Theory Simul. 4/2025) 发行信息（Adv.）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-11 DOI: 10.1002/adts.202570008

引用次数: 0

Dynamic Numerical Model of Mucus Feeding in Gastropoda (Adv. Theory Simul. 4/2025) 腹足动物粘液摄食的动态数值模型（Adv. Theory Simul. 4/2025）

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-11 DOI: 10.1002/adts.202570007

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

引用次数: 0

First‐Principles Study on the Effect of Trace Elements on the Diffusion of C Atoms in Fe‐Si Alloy 微量元素对铁硅合金中C原子扩散影响的第一性原理研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-09 DOI: 10.1002/adts.202401327

Cunwang Li, Haibin Cai, Cuijiao Ding, Fuyong Su

{"title":"First‐Principles Study on the Effect of Trace Elements on the Diffusion of C Atoms in Fe‐Si Alloy","authors":"Cunwang Li, Haibin Cai, Cuijiao Ding, Fuyong Su","doi":"10.1002/adts.202401327","DOIUrl":"https://doi.org/10.1002/adts.202401327","url":null,"abstract":"Decarburization is very important to the quality of Fe−Si alloy products. The higher the decarburization efficiency, the lower the carbon content, and the better the magnetic properties of Fe−Si alloy products during use. In this paper, the effects of trace elements (Al, Cr, Cu, Mn, Ni, P, S, Si) in Fe−Si alloy on the diffusion of C atoms are studied by first‐principles, and the diffusion energy barrier, diffusion activation energy and diffusion coefficient of C atoms are calculated. The results show that the trace elements Mn and P in Fe−Si alloy can promote the diffusion of C atoms. By adjusting the content of Mn and P, the decarburization efficiency of Fe−Si alloy can be improved and the decarburization process can be optimized. Temperature and diffusion activation energy affect the diffusion coefficient of C atoms. The increase of temperature and the decrease of diffusion activation energy leads to the increase of diffusion coefficient of C atoms, and finally improve the decarburization efficiency. The research conclusions of this paper can be used to improve the decarburization process of Fe−Si alloy, improve the decarburization efficiency, improve the quality of Fe−Si alloy products.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143805900","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

FEM-Assisted Deep Learning for Object Recognition in Wearable Smart Gloves 基于fem辅助深度学习的可穿戴智能手套对象识别

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-04-08 DOI: 10.1002/adts.202401551

Yan Zhang, Md All Amin Newton, Hong Xie, Mark J. Lake

{"title":"FEM-Assisted Deep Learning for Object Recognition in Wearable Smart Gloves","authors":"Yan Zhang, Md All Amin Newton, Hong Xie, Mark J. Lake","doi":"10.1002/adts.202401551","DOIUrl":"https://doi.org/10.1002/adts.202401551","url":null,"abstract":"Wearable smart gloves have transformative potential in fields such as robotics, rehabilitation, and human-computer interaction, enabling precise gesture recognition and pressure sensing. However, sensor noise, environmental factors, and user-specific differences hinder their real-world application. This work presents an innovative framework that combines finite element modeling (FEM) with machine learning (ML) to improve pressure prediction and object recognition in smart gloves. FEM simulations accurately predicted contact pressure distributions during hand-object interactions, with a mean absolute error (MAE) of 0.0184 MPa and high correlation with experimental data (Pearson's r = 0.875, Spearman's ρ = 0.971). Using this data, a backpropagation neural network (BP-NN) was trained, significantly enhancing object classification accuracy across 21 categories. A baseline model (Model 1) performed well but struggled under noisy conditions. Model 2, incorporating noise reduction techniques such as Gaussian noise injection, grip force variability and sensor dropout, achieved a 95.05% classification accuracy, demonstrating improved adaptability to real-world variability. This approach bridges FEM and ML to create a robust framework for smart gloves, addressing key limitations and enabling scalable, high-accuracy solutions in robotics, virtual reality, and healthcare systems.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"31 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143798382","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