Dimitrios Charaklias, Dayuan Qiang, Robert Dorey, Iman Mohagheghian
Here, the electro-thermal response of thin film heaters is investigated for a wide range of periodic metallic mesh topologies. The aim of this study is to systematically investigate the effect of topology, in particular node connectivity, on the response of these networks. The study first defines the design space by deriving analytical expressions for geometrical dependencies and permissible parameters for each geometry Closed-formed analytical expressions are developed subsequently to calculate the network resistance considering junction area compensation. Finally, transient coupled electro-thermal finite element modelling (FEM) is performed across multiple topologies using automated geometry generation, meshing, analysis, and post-processing. The analytical expressions, incorporating junction area compensation, can quickly and accurately predict the resistance of the networks. Network topology significantly impacts the resistance, demonstrating variations of up to three times over the range investigated, when compared on the same fill factor basis. Higher resistance results in a faster response time when the current density is fixed. For the same power input, however, the response time is much more similar, though spatial temperature variation remain significant. These findings provide valuable insights for designing faster, more energy-efficient thin film heaters applicable to electronic displays, wearable technologies, energy systems, optics, photonics, and multifunctional devices.
{"title":"Electro-Thermal Response of Thin Film Heaters Based on Embedded Periodic Metallic Mesh","authors":"Dimitrios Charaklias, Dayuan Qiang, Robert Dorey, Iman Mohagheghian","doi":"10.1002/adts.202401225","DOIUrl":"https://doi.org/10.1002/adts.202401225","url":null,"abstract":"Here, the electro-thermal response of thin film heaters is investigated for a wide range of periodic metallic mesh topologies. The aim of this study is to systematically investigate the effect of topology, in particular node connectivity, on the response of these networks. The study first defines the design space by deriving analytical expressions for geometrical dependencies and permissible parameters for each geometry Closed-formed analytical expressions are developed subsequently to calculate the network resistance considering junction area compensation. Finally, transient coupled electro-thermal finite element modelling (FEM) is performed across multiple topologies using automated geometry generation, meshing, analysis, and post-processing. The analytical expressions, incorporating junction area compensation, can quickly and accurately predict the resistance of the networks. Network topology significantly impacts the resistance, demonstrating variations of up to three times over the range investigated, when compared on the same fill factor basis. Higher resistance results in a faster response time when the current density is fixed. For the same power input, however, the response time is much more similar, though spatial temperature variation remain significant. These findings provide valuable insights for designing faster, more energy-efficient thin film heaters applicable to electronic displays, wearable technologies, energy systems, optics, photonics, and multifunctional devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"16 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143401540","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}
MoS2, a potential anode material for lithium ion batteries (LIBs), boasts high specific capacity, a unique layered structure, and large interlayer spacing, but struggles with poor conductivity and volume effect. Starting from improving the intrinsic electronic conductivity of MoS2, this study innovatively introduces F-doping and sulfur vacancies into MoS2 crystals to form F-MoS2-x crystals, and investigates its structural features and LIBs applications through first-principle calculations. The rationality and stability of F-MoS2−x are calculated by phonon spectra. The density of states calculations reveals that F-doping and sulfur vacancies effectively alter MoS2's electronic state, reducing its intrinsic band-gap and confirming F-MoS2-x's superior electronic conductivity theoretically. They also significantly decrease lithium-ion diffusion resistance on F-MoS2-x's surface, potentially enabling high-rate performance. Besides, the calculation of adsorption energy and differential charge density reveals strong adsorption between F-MoS2-x and lithium ions, which favors long-term cycle stability. Notably, with each F-MoS2-x molecule storing up to 4.5 Li, corresponding to a theoretical capacity of 769 mAh g−1, higher than MoS2's 670 mAh g−1. This study provides a meaningful reference value for the modification of MoS2.
{"title":"First-Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS2 for Advanced Lithium Storage","authors":"Zhiling Xu, Yanbing Liao, Kaihui Lin, Jiayi Guan, Yuda Lin, Liting Qiu","doi":"10.1002/adts.202401101","DOIUrl":"https://doi.org/10.1002/adts.202401101","url":null,"abstract":"MoS<sub>2</sub>, a potential anode material for lithium ion batteries (LIBs), boasts high specific capacity, a unique layered structure, and large interlayer spacing, but struggles with poor conductivity and volume effect. Starting from improving the intrinsic electronic conductivity of MoS<sub>2</sub>, this study innovatively introduces F-doping and sulfur vacancies into MoS<sub>2</sub> crystals to form F-MoS<sub>2-x</sub> crystals, and investigates its structural features and LIBs applications through first-principle calculations. The rationality and stability of F-MoS<sub>2−x</sub> are calculated by phonon spectra. The density of states calculations reveals that F-doping and sulfur vacancies effectively alter MoS<sub>2</sub>'s electronic state, reducing its intrinsic band-gap and confirming F-MoS<sub>2-x</sub>'s superior electronic conductivity theoretically. They also significantly decrease lithium-ion diffusion resistance on F-MoS<sub>2-x</sub>'s surface, potentially enabling high-rate performance. Besides, the calculation of adsorption energy and differential charge density reveals strong adsorption between F-MoS<sub>2-x</sub> and lithium ions, which favors long-term cycle stability. Notably, with each F-MoS<sub>2-x</sub> molecule storing up to 4.5 Li, corresponding to a theoretical capacity of 769 mAh g<sup>−1</sup>, higher than MoS<sub>2</sub>'s 670 mAh g<sup>−1</sup>. This study provides a meaningful reference value for the modification of MoS<sub>2</sub>.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"63 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143401539","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}
Maryam Nurhuda, Ken-ichi Otake, Susumu Kitagawa, Daniel M. Packwood
Human breath contains over 3000 volatile organic compounds, abnormal concentrations of which can indicate the presence of certain diseases. Recently, metal–organic framework (MOF)-metal oxide composite materials have been explored for chemiresistive sensor applications, however their ability to detect breath compounds associated with specific diseases remains unknown. In this work, a new high-throughput computational protocol for evaluating the sensing ability of MOF-metal oxide toward small organic compounds is presented. This protocol uses a cluster-based method for accelerated structure relaxation, and a combination of binding energies and density-of-states analysis to evaluate sensing ability, the latter measured using Wasserstein distances. This protocol is applied to the case of the MOF-metal oxide composite material NM125-TiO2 and is shown to be consistent with previously reported experimental results for this system. The sensing ability of NM125-TiO2 for over 100 human-breath compounds spanning 13 different diseases is examined. Statistical inference is then used to identify diseases which subsequent experimental efforts should focus on. Overall, this work provides new tools for computational sensor research, while also illustrating how computational materials science can be integrated into the field of preventative medicine.
{"title":"Density of States and Binding Energy Informatics for Exploring Early Disease Detection in MOF-Metal Oxide Chemiresistive Sensors","authors":"Maryam Nurhuda, Ken-ichi Otake, Susumu Kitagawa, Daniel M. Packwood","doi":"10.1002/adts.202401404","DOIUrl":"https://doi.org/10.1002/adts.202401404","url":null,"abstract":"Human breath contains over 3000 volatile organic compounds, abnormal concentrations of which can indicate the presence of certain diseases. Recently, metal–organic framework (MOF)-metal oxide composite materials have been explored for chemiresistive sensor applications, however their ability to detect breath compounds associated with specific diseases remains unknown. In this work, a new high-throughput computational protocol for evaluating the sensing ability of MOF-metal oxide toward small organic compounds is presented. This protocol uses a cluster-based method for accelerated structure relaxation, and a combination of binding energies and density-of-states analysis to evaluate sensing ability, the latter measured using Wasserstein distances. This protocol is applied to the case of the MOF-metal oxide composite material NM125-TiO<sub>2</sub> and is shown to be consistent with previously reported experimental results for this system. The sensing ability of NM125-TiO<sub>2</sub> for over 100 human-breath compounds spanning 13 different diseases is examined. Statistical inference is then used to identify diseases which subsequent experimental efforts should focus on. Overall, this work provides new tools for computational sensor research, while also illustrating how computational materials science can be integrated into the field of preventative medicine.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"28 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143393284","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}
Boron-based materials are known for their excellent mechanical properties and structural versatility. However, the discovery of such novel materials is often hindered by challenging synthesis procedures, such as high temperature and pressure, which is why theoretical guidance can be used to identify candidates most promising for synthesis. In this study, new chemical phase spaces are explored utilizing the Materials Project database. 16 boron-based binary prototype structures are identified, each featuring two unique non-boron lattice sites. These sites are subsequently populated with elements from Groups 2 to 14 and expanded into 27 552 ternary compounds. Phase stability assessments identify 166 stable ternary compounds, 155 of which are mechanically stable. Analysis reveals a strong correlation between boron concentration and mechanical properties, with boron-rich compounds exhibiting higher Vickers hardness and improving shear and Young's moduli. Notably, multiple ternary compounds demonstrate significant mechanical property enhancements over their binary counterparts, with some showing Young's modulus improvements of up to 50%. These findings exemplify a pathway for designing novel boron-based materials with exceptional mechanical characteristics.
{"title":"When Two Becomes Three: Predicting Stable Ternary Boron-Based Compounds by Populating Unique Lattice Sites in Binary Prototype Structures","authors":"Adam Carlsson, Johanna Rosen, Martin Dahlqvist","doi":"10.1002/adts.202400759","DOIUrl":"https://doi.org/10.1002/adts.202400759","url":null,"abstract":"Boron-based materials are known for their excellent mechanical properties and structural versatility. However, the discovery of such novel materials is often hindered by challenging synthesis procedures, such as high temperature and pressure, which is why theoretical guidance can be used to identify candidates most promising for synthesis. In this study, new chemical phase spaces are explored utilizing the Materials Project database. 16 boron-based binary prototype structures are identified, each featuring two unique non-boron lattice sites. These sites are subsequently populated with elements from Groups 2 to 14 and expanded into 27 552 ternary compounds. Phase stability assessments identify 166 stable ternary compounds, 155 of which are mechanically stable. Analysis reveals a strong correlation between boron concentration and mechanical properties, with boron-rich compounds exhibiting higher Vickers hardness and improving shear and Young's moduli. Notably, multiple ternary compounds demonstrate significant mechanical property enhancements over their binary counterparts, with some showing Young's modulus improvements of up to 50%. These findings exemplify a pathway for designing novel boron-based materials with exceptional mechanical characteristics.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"33 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143393283","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}
Big data analytics involves gathering data in a variety of forms and sources cleaning it up, customizing it, and then loading it into a data warehouse. Transformation algorithms are required for processing but this raises computation costs because it is stored across all locations in the data warehouse and has redundancy issues. Therefore, Extract, Transform, Load (ETL) is crucial to extract the data from various sources, transform it to meet analytical needs, and load it into a data warehouse. Hence, a novel Chimp-based K-means Tabu Warehouse System (CbKTWS) is proposed to handle large data in an ETL process based on cloud architecture. The key novelty of this work is managing the data resources in the data warehouse system with the help of chimp fitness. Moreover, the data is extracted using the chimp optimization's searching function and significant dimensional elimination of the information is executed by employing the habits created by a chimp optimizer during the transformation phase of the ETL process. Finally, the taboo search with the k-means technique is used to create efficient data with a variety of nodes. Ultimately, the effectiveness of the suggested approach is assessed and contrasted with the earlier approaches using metrics like error, data accuracy, and processing time.
{"title":"Bio-Inspired Advanced Warehouse System for Data Handling and Management","authors":"Sohit Reddy Kalluru, Prasanna Kumar Reddy Gurijala, Venkata Obula Reddy Puli, Lohit Reddy Kalluru","doi":"10.1002/adts.202400980","DOIUrl":"https://doi.org/10.1002/adts.202400980","url":null,"abstract":"Big data analytics involves gathering data in a variety of forms and sources cleaning it up, customizing it, and then loading it into a data warehouse. Transformation algorithms are required for processing but this raises computation costs because it is stored across all locations in the data warehouse and has redundancy issues. Therefore, Extract, Transform, Load (ETL) is crucial to extract the data from various sources, transform it to meet analytical needs, and load it into a data warehouse. Hence, a novel Chimp-based K-means Tabu Warehouse System (CbKTWS) is proposed to handle large data in an ETL process based on cloud architecture. The key novelty of this work is managing the data resources in the data warehouse system with the help of chimp fitness. Moreover, the data is extracted using the chimp optimization's searching function and significant dimensional elimination of the information is executed by employing the habits created by a chimp optimizer during the transformation phase of the ETL process. Finally, the taboo search with the k-means technique is used to create efficient data with a variety of nodes. Ultimately, the effectiveness of the suggested approach is assessed and contrasted with the earlier approaches using metrics like error, data accuracy, and processing time.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"78 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143385820","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 overcome the issue of toxicity in lead (Pb) based perovskite solar cells, this work investigates, optimizes, and compares the performance of solar photovoltaic cells based on two different promising Pb-free double perovskite absorber materials viz. (FA)2BiCuI6 and Cs2AgBi0.75Sb0.25Br6. The optoelectronic properties of these materials indicate high absorption coefficient with minimum reflection coefficients, making them appropriate for photon absorption. The performance of (FA)2BiCuI6 and Cs2AgBi0.75Sb0.25Br6 based modeled cells are examined for several combinations of electron and hole transport materials using SCAPS-1D and the optimized power conversion efficiency (PCE) of 14.3% and 11.1% are achieved by simulating the architectures FTO/SnO2/(FA)2BiCuI6/Cu2O/Au and FTO/SnO2/Cs2AgBi0.75Sb0.25Br6/Cu2O/Au, respectively. Further, this work employs the bandgap grading scheme to enhance their PCEs. The efficiency of cells further improves to 14.8% and 12.2% credited to the reduction in interfacial recombination with bandgap graded absorber layers. Moreover, the comparative investigations are also done in terms of absorber layer defect density and working temperature. The findings provide valuable insights into designing of highly efficient Pb-free double perovskite solar cells as the promising alternative to conventional Pb based halide perovskite photovoltaic cells.
{"title":"Theoretical Optimization and Comparison of (FA)2BiCuI6 and Cs2AgBi0.75Sb0.25Br6 Based Double Perovskite Solar Cells","authors":"Ashish D. Rana, Kshitij Bhargava","doi":"10.1002/adts.202400973","DOIUrl":"https://doi.org/10.1002/adts.202400973","url":null,"abstract":"To overcome the issue of toxicity in lead (Pb) based perovskite solar cells, this work investigates, optimizes, and compares the performance of solar photovoltaic cells based on two different promising Pb-free double perovskite absorber materials viz. (FA)<sub>2</sub>BiCuI<sub>6</sub> and Cs<sub>2</sub>AgBi<sub>0.75</sub>Sb<sub>0.25</sub>Br<sub>6</sub>. The optoelectronic properties of these materials indicate high absorption coefficient with minimum reflection coefficients, making them appropriate for photon absorption. The performance of (FA)<sub>2</sub>BiCuI<sub>6</sub> and Cs<sub>2</sub>AgBi<sub>0.75</sub>Sb<sub>0.25</sub>Br<sub>6</sub> based modeled cells are examined for several combinations of electron and hole transport materials using SCAPS-1D and the optimized power conversion efficiency (PCE) of 14.3% and 11.1% are achieved by simulating the architectures FTO/SnO<sub>2</sub>/(FA)<sub>2</sub>BiCuI<sub>6</sub>/Cu<sub>2</sub>O/Au and FTO/SnO<sub>2</sub>/Cs<sub>2</sub>AgBi<sub>0.75</sub>Sb<sub>0.25</sub>Br<sub>6</sub>/Cu<sub>2</sub>O/Au, respectively. Further, this work employs the bandgap grading scheme to enhance their PCEs. The efficiency of cells further improves to 14.8% and 12.2% credited to the reduction in interfacial recombination with bandgap graded absorber layers. Moreover, the comparative investigations are also done in terms of absorber layer defect density and working temperature. The findings provide valuable insights into designing of highly efficient Pb-free double perovskite solar cells as the promising alternative to conventional Pb based halide perovskite photovoltaic cells.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"55 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143371603","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}
This study explores advancements in tin (Sn)-based perovskite solar cells (PSCs), which face challenges compared to lead-based PSCs due to rapid crystallization kinetics and high defect densities in Sn perovskite films. To address these limitations, a synergistic strategy involving benzylamine and fluorine incorporation is employed to enhance device performance. Perovskite materials such as fluorobenzylammonium iodide (FBZAI), 2-fluorophenylethylammonium iodide (2-FPEAI), and 4-fluorooctylammonium iodide (FOEI) engineered formamidinium tin iodide (FASnI3) are evaluated. Key photovoltaic parameters, including fill factor (FF), open-circuit voltage (Voc), short-circuit current density (Jsc), and power conversion efficiency (PCE), are analyzed. Comprehensive investigations examine the impact of absorber layer thickness, defect density, bandgap tuning, temperature, and doping concentration. The 2-FPEAI-based device with spiro-OMeTAD (2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenylamino)-9,9'-spirobifluorene)/2-FPEAI/C60 additives achieved a PCE of 14.65%, FF of 60.19%, Jsc of 24.325 mA/cm2, and Voc of 1.0005 V. FOEI-based devices with CuI (copper iodide)/FOEI/C60 delivered a PCE of 18.51%, FF of 75.33%, Jsc of 27.31 mA/cm2, and Voc of 0.899 V, while FBZAI devices showed a PCE of 16.13%, FF of 66.28%, Jsc of 26.47 mA/cm2, and Voc of 0.8925 V. These findings highlight the potential of lead-free PSCs for sustainable, high-performance photovoltaic applications.
{"title":"Synergistic Enhancement of Carrier Dynamics in Eco-Friendly Perovskite Solar Cells through Fluorinated Iodide Additive-Induced Crystallographic and Interface Modifications","authors":"Utpal Kumar, Poonam Subudhi, Deepak Punetha","doi":"10.1002/adts.202401268","DOIUrl":"https://doi.org/10.1002/adts.202401268","url":null,"abstract":"This study explores advancements in tin (Sn)-based perovskite solar cells (PSCs), which face challenges compared to lead-based PSCs due to rapid crystallization kinetics and high defect densities in Sn perovskite films. To address these limitations, a synergistic strategy involving benzylamine and fluorine incorporation is employed to enhance device performance. Perovskite materials such as fluorobenzylammonium iodide (FBZAI), 2-fluorophenylethylammonium iodide (2-FPEAI), and 4-fluorooctylammonium iodide (FOEI) engineered formamidinium tin iodide (FASnI<sub>3</sub>) are evaluated. Key photovoltaic parameters, including fill factor (FF), open-circuit voltage (Voc), short-circuit current density (Jsc), and power conversion efficiency (PCE), are analyzed. Comprehensive investigations examine the impact of absorber layer thickness, defect density, bandgap tuning, temperature, and doping concentration. The 2-FPEAI-based device with spiro-OMeTAD (2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenylamino)-9,9'-spirobifluorene)/2-FPEAI/C60 additives achieved a PCE of 14.65%, FF of 60.19%, Jsc of 24.325 mA/cm<sup>2</sup>, and Voc of 1.0005 V. FOEI-based devices with CuI (copper iodide)/FOEI/C60 delivered a PCE of 18.51%, FF of 75.33%, Jsc of 27.31 mA/cm<sup>2</sup>, and Voc of 0.899 V, while FBZAI devices showed a PCE of 16.13%, FF of 66.28%, Jsc of 26.47 mA/cm<sup>2</sup>, and Voc of 0.8925 V. These findings highlight the potential of lead-free PSCs for sustainable, high-performance photovoltaic applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"15 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143371607","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}
Bacterial respiration, a fundamental biological process, plays a crucial role in ecological systems. The Fairen–Velarde model provides a theoretical framework to study the interplay between oxygen and nutrient concentrations in bacterial populations, representing a system of coupled nonlinear differential equations. In this work, how the introduction of noise affects the stability and behavior of bacterial respiration is investigated. Biological systems are inherently stochastic, with noise arising from environmental fluctuations and molecular-level randomness. Through numerical simulations, how random fluctuations in oxygen and nutrient concentrations influence the system's stability is analyzed, particularly, the transition between limit cycles and fixed points. These results demonstrate that noise can induce a reduction in time scales, pushing the system toward a domain of fixed points, which contrasts with the noiseless case where the system exhibits a stable limit cycle. By employing statistical analysis across varying noise intensities, the likelihood of reaching the fixed domain is quantified and the area of this domain is examined under different noise conditions. These insights contribute to the broader understanding of how stochastic factors affect bacterial population dynamics, offering implications for microbial ecology and the management of bacterial processes in natural and engineered environments.
{"title":"Role of Noise in the Fairen–Velarde Model of Bacterial Respiration","authors":"Soumyadeep Kundu, Muktish Acharyya","doi":"10.1002/adts.202401143","DOIUrl":"https://doi.org/10.1002/adts.202401143","url":null,"abstract":"Bacterial respiration, a fundamental biological process, plays a crucial role in ecological systems. The Fairen–Velarde model provides a theoretical framework to study the interplay between oxygen and nutrient concentrations in bacterial populations, representing a system of coupled nonlinear differential equations. In this work, how the introduction of noise affects the stability and behavior of bacterial respiration is investigated. Biological systems are inherently stochastic, with noise arising from environmental fluctuations and molecular-level randomness. Through numerical simulations, how random fluctuations in oxygen and nutrient concentrations influence the system's stability is analyzed, particularly, the transition between limit cycles and fixed points. These results demonstrate that noise can induce a reduction in time scales, pushing the system toward a domain of fixed points, which contrasts with the noiseless case where the system exhibits a stable limit cycle. By employing statistical analysis across varying noise intensities, the likelihood of reaching the fixed domain is quantified and the area of this domain is examined under different noise conditions. These insights contribute to the broader understanding of how stochastic factors affect bacterial population dynamics, offering implications for microbial ecology and the management of bacterial processes in natural and engineered environments.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"26 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143258689","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}
Recently, Cu3BiS3 compound has exhibited great potential as a material for the absorber layer in solar cell applications owing to its favorable bandgap of 1.24 eV, abundance, high absorption coefficient, and capacity for cost-effective production. This study demonstrates the detailed simulation of various kinds of Cu3BiS3 heterostructured solar devices using SCAPS 1D software. The CdS, In2S3, Zn(O,S), and ZnSe compounds are employed as electron transport layers (ETLs) in conjunction with Cu3BiS3 to determine the optimal condition. The n-ZnSe/p-Cu3BiS3 structure outperforms CdS, In2S3, and Zn(O,S) ETLs by providing a short circuit current (JSC) of 31.38 mA cm−2, an open circuit voltage (VOC) of 0.80 V, an 81.49% fill factor (FF), and a power conversion efficiency (PCE) of 20.45%. Adding different back surface field (BSF) layers, such as AlSb, BaSi2, CGS, and PEDOT:PSS, on the other hand, makes JSC, VOC, and FF much higher, which eventually improves PCE. Use of AlSb, CGS, BaSi2, and PEDOT:PSS as BSF layers raises the VOC in the range of 0.92 to 0.96 V. The presence of each BSF layer boosts the current by ≈5 mA cm−2. Finally, the PCE of Cu3BiS3 devices rise to ≈29.25% for AlSb, CGS, and PEDOT:PSS BSFs, and 28.69% for BaSi2 BSF.
{"title":"Theoretical Revelation of Cu3BiS3-Based Thin Film PV Cell Exerting Various Carrier Transport Layers","authors":"Sangita Rani Basu, Md. Islahur Rahman Ebon, Bipanko Kumar Mondal, Jaker Hossain","doi":"10.1002/adts.202401028","DOIUrl":"https://doi.org/10.1002/adts.202401028","url":null,"abstract":"Recently, Cu<sub>3</sub>BiS<sub>3</sub> compound has exhibited great potential as a material for the absorber layer in solar cell applications owing to its favorable bandgap of 1.24 eV, abundance, high absorption coefficient, and capacity for cost-effective production. This study demonstrates the detailed simulation of various kinds of Cu<sub>3</sub>BiS<sub>3</sub> heterostructured solar devices using SCAPS 1D software. The CdS, In<sub>2</sub>S<sub>3</sub>, Zn(O,S), and ZnSe compounds are employed as electron transport layers (ETLs) in conjunction with Cu<sub>3</sub>BiS<sub>3</sub> to determine the optimal condition. The n-ZnSe/p-Cu<sub>3</sub>BiS<sub>3</sub> structure outperforms CdS, In<sub>2</sub>S<sub>3</sub>, and Zn(O,S) ETLs by providing a short circuit current (J<sub>SC</sub>) of 31.38 mA cm<sup>−2</sup>, an open circuit voltage (<i>V</i><sub>OC</sub>) of 0.80 V, an 81.49% fill factor (FF), and a power conversion efficiency (PCE) of 20.45%. Adding different back surface field (BSF) layers, such as AlSb, BaSi<sub>2</sub>, CGS, and PEDOT:PSS, on the other hand, makes <i>J</i><sub>SC</sub>, <i>V</i><sub>OC</sub>, and FF much higher, which eventually improves PCE. Use of AlSb, CGS, BaSi<sub>2</sub>, and PEDOT:PSS as BSF layers raises the <i>V</i><sub>OC</sub> in the range of 0.92 to 0.96 V. The presence of each BSF layer boosts the current by ≈5 mA cm<sup>−2</sup>. Finally, the PCE of Cu<sub>3</sub>BiS<sub>3</sub> devices rise to ≈29.25% for AlSb, CGS, and PEDOT:PSS BSFs, and 28.69% for BaSi<sub>2</sub> BSF.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"8 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143124342","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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