Cs₂SnI₆ has emerged as a stable and environmentally friendly replacement for lead (Pb)-based perovskite solar cells (PSCs) due to its air stability, attributed to the Sn⁴⁺ oxidation state, and non-toxic composition (lead-free). A key benefit of using Cs₂SnI₆ as an absorber layer is that it enables the elimination of hole transport layers (HTLs) in some device architectures; however, PSCs with HTLs generally outperform those without HTL. Here, the structural, electronic, and optical properties of Cs₂SnI₆ are investigated using first-principles calculations, and photovoltaic effects by using SCAPS-1D simulation software. Nine different device configurations have been investigated by combining three electron transport layers (ETLs) with three HTLs to optimize device performance. The impact of HTL thickness, ETL thickness, absorber layer thickness, and operating temperature are studied on the solar cell's efficiency. The optimized PSC demonstrates a fill factor (FF) of 84.683%, a power conversion efficiency (PCE) of 24.0%, the short circuit current density JSC of 28.433 mA cm−2, the open circuit voltage VOC of 0.998 V, and a quantum efficiency of 99.866%, with optimal operating conditions at 300 K.
{"title":"Decoding the High Efficiency of Cs₂SnI₆ Perovskite Solar Cells: A Comprehensive Study Through First-Principles Calculations and SCAPS Modeling","authors":"Anshul, Manasvi Raj, Aditya Kushwaha, Neeraj Goel","doi":"10.1002/adts.202401283","DOIUrl":"https://doi.org/10.1002/adts.202401283","url":null,"abstract":"Cs₂SnI₆ has emerged as a stable and environmentally friendly replacement for lead (Pb)-based perovskite solar cells (PSCs) due to its air stability, attributed to the Sn⁴⁺ oxidation state, and non-toxic composition (lead-free). A key benefit of using Cs₂SnI₆ as an absorber layer is that it enables the elimination of hole transport layers (HTLs) in some device architectures; however, PSCs with HTLs generally outperform those without HTL. Here, the structural, electronic, and optical properties of Cs₂SnI₆ are investigated using first-principles calculations, and photovoltaic effects by using SCAPS-1D simulation software. Nine different device configurations have been investigated by combining three electron transport layers (ETLs) with three HTLs to optimize device performance. The impact of HTL thickness, ETL thickness, absorber layer thickness, and operating temperature are studied on the solar cell's efficiency. The optimized PSC demonstrates a fill factor (FF) of 84.683%, a power conversion efficiency (PCE) of 24.0%, the short circuit current density J<sub>SC</sub> of 28.433 mA cm<sup>−2</sup>, the open circuit voltage V<sub>OC</sub> of 0.998 V, and a quantum efficiency of 99.866%, with optimal operating conditions at 300 K.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143083532","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}
Silicone-ethanol actuator is a new type of artificial muscle that expands and contracts based on the switching of the ethanol phase between liquid and gas states within the elastomeric matrix. However, there is a lack of accurate ranking of the parameters that affect its performance. This research uses cutting-edge statistical and qualitative methods to rank the behavioral characteristics of this actuator. In this research, the effect of the power intensity on the performance and structural changes of the silicone-ethanol actuator is investigated, for the first time. It is found that the use of more intense power increased the response speed of the actuator, but also intensifies its structural damage. Also, the results show that energy and temperature are the most crucial variables in predicting the dynamic behavior of the silicone-ethanol actuator while ethanol content and applied power are the most important functional characteristics in the long term. It is hoped that this scientific approach will be leveraged to distinguish real from dummy behavioral indices of the other newfound smart materials, where there is no complete knowledge of their governing physical and chemical equations.
{"title":"Behavior Identification of Silicone-Ethanol Soft Actuator Based on Statistical Analysis","authors":"Hojat Zamyad, Samaneh Sahebian, Javad Safaie","doi":"10.1002/adts.202401388","DOIUrl":"https://doi.org/10.1002/adts.202401388","url":null,"abstract":"Silicone-ethanol actuator is a new type of artificial muscle that expands and contracts based on the switching of the ethanol phase between liquid and gas states within the elastomeric matrix. However, there is a lack of accurate ranking of the parameters that affect its performance. This research uses cutting-edge statistical and qualitative methods to rank the behavioral characteristics of this actuator. In this research, the effect of the power intensity on the performance and structural changes of the silicone-ethanol actuator is investigated, for the first time. It is found that the use of more intense power increased the response speed of the actuator, but also intensifies its structural damage. Also, the results show that energy and temperature are the most crucial variables in predicting the dynamic behavior of the silicone-ethanol actuator while ethanol content and applied power are the most important functional characteristics in the long term. It is hoped that this scientific approach will be leveraged to distinguish real from dummy behavioral indices of the other newfound smart materials, where there is no complete knowledge of their governing physical and chemical equations.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"36 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143056268","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}
CsGeI2Br‐based perovskites with a favorable bandgap and high absorption coefficient, show great promise as candidates for efficient lead‐free perovskite solar cells (PSCs). However, the significant defect recombination and energy alignment mismatch at the perovskite‐transport layer interface limit both the device's performance and long‐term stability. To overcome these challenges, the photovoltaic potential of the device is unlocked by optimizing the optical and electronic parameters through a rigorous numerical simulation, including the transport layer materials, doping density, bulk/interface defect density, and carrier mobility. As a result, the optimized device achieved a champion power conversion efficiency of 28.00%. To further elucidate the inherent physical behavior, the activator energy of carrier recombination, along with the conduction and valence band offsets, are also investigated. Additionally, different types of device structures, including p‐i‐n and HTL‐free structures, are briefly examined. Finally, a detailed roadmap for enhancing the efficiency of the device is proposed, offering valuable insights for improving inorganic lead‐free CsGeI2Br perovskite solar cells in optoelectronic applications.
{"title":"Integrative Enhancement of Energy‐Level Alignment and Defect Passivation for High‐Performance Lead‐Free Perovskite Solar Cells","authors":"Tingxue Zhou, Xin Huang, Ruijia Yao, Diao Zhang, Wei Liu, Xing'ao Li","doi":"10.1002/adts.202401064","DOIUrl":"https://doi.org/10.1002/adts.202401064","url":null,"abstract":"CsGeI<jats:sub>2</jats:sub>Br‐based perovskites with a favorable bandgap and high absorption coefficient, show great promise as candidates for efficient lead‐free perovskite solar cells (PSCs). However, the significant defect recombination and energy alignment mismatch at the perovskite‐transport layer interface limit both the device's performance and long‐term stability. To overcome these challenges, the photovoltaic potential of the device is unlocked by optimizing the optical and electronic parameters through a rigorous numerical simulation, including the transport layer materials, doping density, bulk/interface defect density, and carrier mobility. As a result, the optimized device achieved a champion power conversion efficiency of 28.00%. To further elucidate the inherent physical behavior, the activator energy of carrier recombination, along with the conduction and valence band offsets, are also investigated. Additionally, different types of device structures, including p‐i‐n and HTL‐free structures, are briefly examined. Finally, a detailed roadmap for enhancing the efficiency of the device is proposed, offering valuable insights for improving inorganic lead‐free CsGeI<jats:sub>2</jats:sub>Br perovskite solar cells in optoelectronic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"52 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143056312","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}
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.
{"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% ≤ <i>ϕ</i> ≤ 12%), internal semi-circle radius ratio (<i>β</i> = 0.5 and 1), and velocity ratio (−2 ≤ <i>λ</i> ≤ 2). Results revealed that the optimal heat transfer is achieved for Ri = 0.04, Ha = 100, <i>ϕ</i> = 0%, <i>β</i> = 1, and <i>λ</i> = 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}
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.
{"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 × 10<sup>7</sup> eV is 1.63 times that of the <i>y</i>-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}
Crystal structure prediction methods aim to determine the ground-state crystal structure for a given material. The vast combinatorial space associated with this problem makes conventional methods computationally prohibitive for routine use. To overcome these limitations, a novel approach combining high-throughput density functional theory calculations with machine learning is proposed. It predicts stable crystal structures within binary and ternary systems by systematically evaluating various structural descriptors and machine learning algorithms. The superiority of models based on atomic coordination environments is shown, with transfer-learned graph neural networks emerging as a particularly promising technique. By validating the proposed method on Cs–Te crystals, its ability to generate stable crystal structures is proved, suggesting its potential for advancing established computational schemes.
{"title":"Crystal Structure Prediction of Cs–Te with Supervised Machine Learning","authors":"Holger-Dietrich Saßnick, Caterina Cocchi","doi":"10.1002/adts.202401344","DOIUrl":"https://doi.org/10.1002/adts.202401344","url":null,"abstract":"Crystal structure prediction methods aim to determine the ground-state crystal structure for a given material. The vast combinatorial space associated with this problem makes conventional methods computationally prohibitive for routine use. To overcome these limitations, a novel approach combining high-throughput density functional theory calculations with machine learning is proposed. It predicts stable crystal structures within binary and ternary systems by systematically evaluating various structural descriptors and machine learning algorithms. The superiority of models based on atomic coordination environments is shown, with transfer-learned graph neural networks emerging as a particularly promising technique. By validating the proposed method on Cs–Te crystals, its ability to generate stable crystal structures is proved, suggesting its potential for advancing established computational schemes.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"74 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143026602","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}
Qiuxue Bai, Ruige Wang, Shili Qin, Bing Zhao, Lin Chen
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.
{"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}
Mohamed Amine Benatallah, Abdennour Elmohri, Yaacoub Ibrahim Bouderbala, Mir Waqas Alam, Selma Rabhi
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.
{"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 BaZrS<sub>3</sub>, SnS<sub>2</sub>, STO, WS<sub>2</sub>, and ZrS<sub>2</sub>, as well as HTLs such as ACZTSe, CuBiS<sub>3</sub>, 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 V<sub>OC</sub> losses and boosting overall performance. After further optimization and the integration of MXene as a back contact, the final FPSC design (PET/ITO/AZO/ZrS<sub>2</sub>/(FAPbI<sub>3</sub>)<sub>0.77</sub>(MAPbBr<sub>3</sub>)<sub>0.14</sub>(CsPbI<sub>3</sub>)<sub>0.09</sub>/CBz-PAI/CZGS/MXene-V<sub>3</sub>C<sub>2</sub>F<sub>2</sub>) 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}
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.
{"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<sup>−1</sup>) 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}
Yibo Wang, Ming Yan, Kun Yang, Chenyang Ao, Changzai Ren
This paper investigates the impact of wall slip on the screw extrusion of cementitious materials. A wall slip extrusion model is developed based on the theory of infinite parallel plates. Then, the extrusion characteristics under different slip conditions of the screw and the cylinder wall are discussed. Finally, the Finite Element Method is used to verify the conclusions drawn from theoretical model analysis. The results show that when −1≤a←1/3 (where a is the ratio of pressure flow to the sum of drag flow and slip flow), slippage on either the screw wall or the cylinder wall can reduce the extrusion flow rate, and the number of flow recirculation planes is one. When −1/3≤a≤1, the number of flow recirculation planes increases to two, and screw wall slip is conducive to expanding the extrusion flow rate. Conversely, cylinder wall slip may reduce the extrusion flow rate. Moreover, the simulation results are consistent with those of the theoretical model, further verifying the rationality of the model.
{"title":"Effect of Wall Slip on the Extrusion Characteristics of 3D Printing of Cementitious Materials","authors":"Yibo Wang, Ming Yan, Kun Yang, Chenyang Ao, Changzai Ren","doi":"10.1002/adts.202400977","DOIUrl":"https://doi.org/10.1002/adts.202400977","url":null,"abstract":"This paper investigates the impact of wall slip on the screw extrusion of cementitious materials. A wall slip extrusion model is developed based on the theory of infinite parallel plates. Then, the extrusion characteristics under different slip conditions of the screw and the cylinder wall are discussed. Finally, the Finite Element Method is used to verify the conclusions drawn from theoretical model analysis. The results show that when −1≤<jats:italic>a</jats:italic>←1/3 (where <jats:italic>a</jats:italic> is the ratio of pressure flow to the sum of drag flow and slip flow), slippage on either the screw wall or the cylinder wall can reduce the extrusion flow rate, and the number of flow recirculation planes is one. When −1/3≤<jats:italic>a</jats:italic>≤1, the number of flow recirculation planes increases to two, and screw wall slip is conducive to expanding the extrusion flow rate. Conversely, cylinder wall slip may reduce the extrusion flow rate. Moreover, the simulation results are consistent with those of the theoretical model, further verifying the rationality of the model.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"37 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142989916","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}
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