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Analysis of nonlinear fractional-order Fisher equation using two reliable techniques 利用两种可靠技术分析非线性分数阶费雪方程
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-05-11 DOI: 10.1515/phys-2023-0185
Hijaz Ahmad, Muhammad Farooq, Ibrar Khan, Rashid Nawaz, Nicholas Fewster-Young, Sameh Askar
{"title":"Analysis of nonlinear fractional-order Fisher equation using two reliable techniques","authors":"Hijaz Ahmad, Muhammad Farooq, Ibrar Khan, Rashid Nawaz, Nicholas Fewster-Young, Sameh Askar","doi":"10.1515/phys-2023-0185","DOIUrl":"https://doi.org/10.1515/phys-2023-0185","url":null,"abstract":"In this article, the solution to the time-fractional Fisher equation is determined using two well-known analytical techniques. The suggested approaches are the new iterative method and the optimal auxiliary function method, with the fractional derivative handled in the Caputo sense. The obtained results demonstrate that the suggested approaches are efficient and simple to use for solving fractional-order differential equations. The approximate and exact solutions of the partial fractional differential equations for integer order were compared. Additionally, the fractional-order and integer-order results are contrasted using simple tables. It has been confirmed that the solution produced using the provided methods converges to the exact solution at the appropriate rate. The primary advantage of the suggested method is the small number of computations needed. Moreover, it may be used to address fractional-order physical problems in a number of fields.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140941142","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of variable viscosity on existing sheet thickness in the calendering of non-isothermal viscoelastic materials 非等温粘弹性材料压延过程中粘度变化对现有板材厚度的影响
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-05-10 DOI: 10.1515/phys-2024-0023
Muhammad Zahid, Fateh Ali, Basma Souayeh, Muhammad Tahir Khan
{"title":"Influence of variable viscosity on existing sheet thickness in the calendering of non-isothermal viscoelastic materials","authors":"Muhammad Zahid, Fateh Ali, Basma Souayeh, Muhammad Tahir Khan","doi":"10.1515/phys-2024-0023","DOIUrl":"https://doi.org/10.1515/phys-2024-0023","url":null,"abstract":"The calendering process is pivotal in enhancing various materials’ surface properties and characteristics, making them indispensable for achieving desired product quality and performance. Also, this process holds significant relevance in various industrial applications, such as polymer processing, food production, and the manufacturing of composite materials. So, the aim of this study is to theoretically examine the calendering process applied to third-grade materials. It specifically explores how temperature variations impact material behavior during passage through two counter-rotating heated rolls. Particular consideration is given to the influence of temperature-dependent viscosity <jats:italic>via</jats:italic> Reynold’s model. The complexities of mass, momentum, and energy balance equations are reduced through the application of the Lubrication approximation theory. Solutions to these equations for variables such as velocity, flow rate, and temperature fields are accomplished by combining perturbation and numerical techniques. In relation to the calendering process, the thickness of the exiting sheet is specifically explored. Furthermore, this study quantifies substantial engineering parameters such as roll-separating force, pressure distribution, and power transferal from the rolls to the fluid. The governing equations belong to three key dimensionless parameters, namely, the Brinkman number, which is a product of Eckert number and Prandtl number, the temperature-dependent consistency index <jats:inline-formula> <jats:alternatives> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_phys-2024-0023_eq_001.png\"/> <m:math xmlns:m=\"http://www.w3.org/1998/Math/MathML\"> <m:mi>μ</m:mi> </m:math> <jats:tex-math>mu </jats:tex-math> </jats:alternatives> </jats:inline-formula>, and a parameter <jats:inline-formula> <jats:alternatives> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_phys-2024-0023_eq_002.png\"/> <m:math xmlns:m=\"http://www.w3.org/1998/Math/MathML\"> <m:mi>η</m:mi> </m:math> <jats:tex-math>eta </jats:tex-math> </jats:alternatives> </jats:inline-formula> correlating to non-Newtonian behavior. The outcomes of this study are presented both graphically and in tabular form. It has been observed that a rise in the third-grade parameter decreases detachment point and sheet thickness due to increased material rigidity. Furthermore, established results in the literature regarding the calendering of Newtonian fluids are validated.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140941241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Transformer-based intelligent fault diagnosis methods of mechanical equipment: A survey 基于变压器的机械设备智能故障诊断方法:调查
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-05-10 DOI: 10.1515/phys-2024-0015
Rongcai Wang, Enzhi Dong, Zhonghua Cheng, Zichang Liu, Xisheng Jia
{"title":"Transformer-based intelligent fault diagnosis methods of mechanical equipment: A survey","authors":"Rongcai Wang, Enzhi Dong, Zhonghua Cheng, Zichang Liu, Xisheng Jia","doi":"10.1515/phys-2024-0015","DOIUrl":"https://doi.org/10.1515/phys-2024-0015","url":null,"abstract":"Transformer is extensively employed in natural language processing, and computer vision (CV), with the self-attention structure. Due to its outstanding long-range dependency modeling and parallel computing capability, some leading researchers have recently attempted to apply Transformer to intelligent fault diagnosis tasks for mechanical equipment, and have achieved remarkable results. Physical phenomena such as changes in vibration, sound, and heat play a crucial role in the research of mechanical equipment fault diagnosis, which directly reflects the operational status and potential faults of mechanical equipment. Currently, intelligent fault diagnosis of mechanical equipment based on monitoring signals such as vibration, sound, and temperature using Transformer-based models remains a popular research topic. While some review literature has explored the related principles and application scenarios of Transformer, there is still a lack of research on its application in intelligent fault diagnosis tasks for mechanical equipment. Therefore, this work begins by examining the current research status of fault diagnosis methods for mechanical equipment. This study first provides a brief overview of the development history of Transformer, outlines its basic structure and principles, and analyzes the characteristics and advantages of its model structure. Next it focuses on three model variants of Transformer that have generated a significant impact in the field of CV. Following that, the research progress and current challenges of Transformer-based intelligent fault diagnosis methods for mechanical equipment are discussed. Finally, the future development direction of Transformer in the field of mechanical equipment fault diagnosis is proposed.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140941141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Numerical study on bionic airfoil fins used in printed circuit plate heat exchanger 关于印刷电路板热交换器中使用的仿生翼翅的数值研究
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-05-10 DOI: 10.1515/phys-2023-0200
Chulin Yu, Binfeng Liu, Yulin Cui, Wenqing Wang, Yuxi Yang
{"title":"Numerical study on bionic airfoil fins used in printed circuit plate heat exchanger","authors":"Chulin Yu, Binfeng Liu, Yulin Cui, Wenqing Wang, Yuxi Yang","doi":"10.1515/phys-2023-0200","DOIUrl":"https://doi.org/10.1515/phys-2023-0200","url":null,"abstract":"Airfoil printed circuit heat exchangers (PCHEs) possess exceptional comprehensive performance. In recent years, extensive research has been conducted on the layout and structure optimization of airfoil fins. As biomimetic technologies gradually mature, bionics has achieved numerous outcomes in optimizing airfoil aerodynamic characteristic. Inspired by the sailfish geometry, four types of bionic airfoils are proposed based on the NACA 0015 airfoil, to enhance the thermal-hydraulic performance of the airfoil PCHEs. The results show that while the four types of sailfish airfoils are effective in terms of drag reduction, their overall performance at the same pumping power is suboptimal, with only one type providing an advantage at the low Re region. Moreover, airfoils with concave head curves further increase the weakening of heat transfer by the velocity boundary layer.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140941077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Analytical and numerical investigation for viscoelastic fluid with heat transfer analysis during rollover-web coating phenomena 带热传导分析的粘弹性流体在翻转网状涂层现象中的分析和数值研究
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-05-07 DOI: 10.1515/phys-2024-0024
Fateh Ali, Muhammad Zahid, Basma Souayeh, Farwa Asmat, Chinedu Nwaigwe
{"title":"Analytical and numerical investigation for viscoelastic fluid with heat transfer analysis during rollover-web coating phenomena","authors":"Fateh Ali, Muhammad Zahid, Basma Souayeh, Farwa Asmat, Chinedu Nwaigwe","doi":"10.1515/phys-2024-0024","DOIUrl":"https://doi.org/10.1515/phys-2024-0024","url":null,"abstract":"The current study theoretically and computationally analyses the viscoelastic Sisko fluids during the non-isothermal rollover web phenomenon. The mathematical modeling produces a system of partial differential equations, which we further simplify into ordinary differential equations through appropriate transformations. We have formulated the problem based on the lubrication approximation theory. The solution has been obtained with the perturbation method, and the outcomes are found in mathematical, tabular, and graphical forms that highlight the influence of pertinent parameters on velocity profiles, pressure gradients, flow rates per unit width, Nusselt number, pressure profile, temperature distributions, and other significant engineering quantities. Further, A comparative analysis between analytic and numerical solutions, utilizing the middefer method in the Maple environment, demonstrates reasonable agreement. Also, we observe that the fluid parameter significantly influences both velocity and temperature profiles. Moreover, the determination of a separation point 2.5000, accompanied by the observation of a maximum coating thickness of 0.6960. The enhancement in fluid heat transfer rate is approximately 5% compared to non-Newtonian fluid parameter values, with potential for further improvement by increasing the non-Newtonian parameter values. This comprehensive investigation offers valuable insights for practical implementation and future scholarly endeavors, with zero-order findings showcasing enhanced precision.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140941074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Numerical analysis of the MHD Williamson nanofluid flow over a nonlinear stretching sheet through a Darcy porous medium: Modeling and simulation 通过达西多孔介质对非线性拉伸片上的 MHD 威廉姆森纳米流体流动进行数值分析:建模与模拟
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-05-04 DOI: 10.1515/phys-2024-0016
Mohamed M. Khader, Hijaz Ahmad, Mohamed Adel, Ahmed M. Megahed
{"title":"Numerical analysis of the MHD Williamson nanofluid flow over a nonlinear stretching sheet through a Darcy porous medium: Modeling and simulation","authors":"Mohamed M. Khader, Hijaz Ahmad, Mohamed Adel, Ahmed M. Megahed","doi":"10.1515/phys-2024-0016","DOIUrl":"https://doi.org/10.1515/phys-2024-0016","url":null,"abstract":"In the current study, we delve into examining the movement of a nanofluid within a Williamson boundary layer, focusing on the analysis of heat and mass transfer (HMT) processes. This particular flow occurs over a sheet that undergoes nonlinear stretching. A significant facet of this investigation involves the incorporation of both the magnetic field and the influence of viscous dissipation within the model. The sheet is situated within a porous medium, and this medium conforms to the Darcy model. Since more precise outcomes are still required, the model assumes that both fluid conductivity and viscosity change with temperature. In this research, we encounter a system of extremely nonlinear ordinary differential equations that are treated through a numerical technique, specifically by employing the spectral collocation method. Graphical representations are used to illustrate how the relevant parameters impact the nanoparticle volume fraction, velocity, and temperature profiles. The study involves the computation and analysis of the effect of physical parameters on the local Sherwood number, skin friction coefficient, and local Nusselt number. Specific significant findings emerging from the present study highlight that the rate of mass transfer is particularly influenced by the thermophoresis factor, porous parameter, and Williamson parameter, showing heightened effects, while conversely, the Brownian motion parameter demonstrates an opposing pattern. The results were computed and subjected to a comparison with earlier research, indicating a notable degree of conformity and accord.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140828437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Prediction of COVID-19 spread with models in different patterns: A case study of Russia 利用不同模式的模型预测 COVID-19 的传播:俄罗斯案例研究
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-04-29 DOI: 10.1515/phys-2024-0009
Mehmet Akif Cetin, Seda Igret Araz
{"title":"Prediction of COVID-19 spread with models in different patterns: A case study of Russia","authors":"Mehmet Akif Cetin, Seda Igret Araz","doi":"10.1515/phys-2024-0009","DOIUrl":"https://doi.org/10.1515/phys-2024-0009","url":null,"abstract":"This study deals with a mathematical model that examines the spread of Coronavirus disease (COVID-19). This model has been handled with different processes such as deterministic, stochastic, and deterministic–stochastic. First of all, a detailed analysis is presented for the deterministic model, which includes the positivity of the solution, the basic reproduction number, the disease, and endemic equilibrium points. Then, for the stochastic model, we investigate under which conditions, the solution exists and is unique. Later, model is reconsidered with the help of the piecewise derivative, which can combine deterministic and stochastic processes. Numerical simulations are presented for all these processes. Finally, the model has been modified with the rate indicator function. The model presenting these four different situations is compared with the real data in Russia. According to the results obtained from these situations, the model that is obtained by adding the rate indicator function predicts the COVID-19 outbreak in Russia more accurately. Thus, it is concluded that the model with the rate indicator function presents more realistic approach than the previous ones.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140828381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of ultrasonic influence on heat transfer and resistance performance of round tube with twisted belt 研究超声波对扭带圆管传热和阻力性能的影响
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-04-26 DOI: 10.1515/phys-2023-0183
Yuxi Yang, Hongyan Liu, Chulin Yu, Wenqing Wang, Xiaohan Lv, Haiqing Zhang
{"title":"Study of ultrasonic influence on heat transfer and resistance performance of round tube with twisted belt","authors":"Yuxi Yang, Hongyan Liu, Chulin Yu, Wenqing Wang, Xiaohan Lv, Haiqing Zhang","doi":"10.1515/phys-2023-0183","DOIUrl":"https://doi.org/10.1515/phys-2023-0183","url":null,"abstract":"In this study, ultrasonic technology is combined with twisted belts to explore the comprehensive performance, and this study also investigated the effect of different Reynolds numbers, ultrasonic frequencies, and number of transducers on the performance of circular and twisted band tubes. It was found that ultrasonic waves applied on the tube plate enhanced the heat transfer performance of the heat exchanger tubes, reduced the flow resistance, and improved the overall performance, and the lower the ultrasonic frequency, the better the heat transfer and resistance reduction ability, and at the experimental condition frequency of 21 kHz, the maximum increase of Nu is 19.06%. With the increase of Reynolds number, the better the ultrasonic enhancement heat transfer performance, but the worse the resistance reduction performance. For different heat exchanger tube structures, the synergistic enhanced heat transfer effect of ultrasonic waves with the twisted belt is better than round tubes, and the synergistic drag reduction effect with the round tube is better than the twisted tape round tube. When the installed ultrasonic transducers are two, the heat transfer performance of the heat exchanger tube is the best, and the maximum increase in the value of Nu was 28.06%.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140798692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A comparative analysis of shielding effectiveness in glass and concrete containers 玻璃容器和混凝土容器屏蔽效果的比较分析
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-04-25 DOI: 10.1515/phys-2024-0019
Ghada ALMisned, Duygu Sen Baykal, Wiam Elshami, Gulfem Susoy, Gokhan Kilic, Huseyin Ozan Tekin
{"title":"A comparative analysis of shielding effectiveness in glass and concrete containers","authors":"Ghada ALMisned, Duygu Sen Baykal, Wiam Elshami, Gulfem Susoy, Gokhan Kilic, Huseyin Ozan Tekin","doi":"10.1515/phys-2024-0019","DOIUrl":"https://doi.org/10.1515/phys-2024-0019","url":null,"abstract":"Nuclear waste control and related equipment play a vital role in safeguarding human health and the environment from the potential dangers of radioactive waste. This study addresses the critical challenge of enhancing the shielding effectiveness of container materials for nuclear waste management, with a focus on comparing the attenuation properties of glass and concrete composites. Our analysis revealed that the copper oxide-reinforced borosilicate glass container demonstrated a significant transmission factor (TF) value decrease by approximately 15% compared to steel–magnetite concrete at 1.3325 MeV, with a standard deviation of ±1.5%, indicating its lower protective characteristics. Nonetheless, it exhibited a 10% higher TF reduction compared to the cement–bitumen mix at the same energy level, with a precision error of ±1.2%. In addition, the half-value layer for this glass was determined to be 2.5 cm for 1.3325 MeV gamma rays, showing moderate shielding capacity. The study demonstrates that optimizing the oxide content in the borosilicate glass matrix significantly enhances its shielding effectiveness. This advancement in nuclear waste management materials is justified by our comprehensive evaluation, highlighting the potential of optimized glass materials to outperform traditional concrete in certain scenarios, thus contributing to the development of more effective nuclear waste containment solutions.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140798604","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Substituent effect on the electronic and optical properties of newly designed pyrrole derivatives using density functional theory 利用密度泛函理论研究取代基对新设计的吡咯衍生物的电子和光学特性的影响
IF 1.9 4区 物理与天体物理
Open Physics Pub Date : 2024-04-23 DOI: 10.1515/phys-2024-0012
Mamduh J. Aljaafreh, Rageh. K. Hussein
{"title":"Substituent effect on the electronic and optical properties of newly designed pyrrole derivatives using density functional theory","authors":"Mamduh J. Aljaafreh, Rageh. K. Hussein","doi":"10.1515/phys-2024-0012","DOIUrl":"https://doi.org/10.1515/phys-2024-0012","url":null,"abstract":"This work explores six newly designed compounds obtained by several substitutions in 2,5-di(2-thienyl) pyrrole molecule. For this series of compounds, the electronic and optical properties were investigated using density functional theory and time-dependent density functional theory (TD-DFT). The new compounds were characterized by calculating the chemical parameters that correlated with their optical and electrical properties. The lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) energies are calculated using the B3LYP functional with the 6-311G (d, p) basis set. The most low-lying energy level of the LUMO was found for Perr-NO<jats:sub>2</jats:sub>, indicating its effective electron injection capabilities and oxidation resistance. The HOMO and LUMO distributions of Perr-Cl and Perr-NO<jats:sub>2</jats:sub> displayed a remarkable complementarity throughout each component of the two compounds, indicating an effective intermolecular charge transfer. The molecular electrostatic potential analysis demonstrated that the proposed compounds have a broad distribution of electrophilic and nucleophilic sites, which predict a high degree of chemical reactivity. The electron density analysis at the bonding and anti-bonding sites of the title compounds was performed using the electron localization function and local orbital locator techniques. Non-covalent interaction analysis using the reduced density gradient approach classified all types of interaction: repulsive, weak, and attractive interactions within compound fragments. All compounds exhibited a robust repulsive interaction, as proved by the red spikes at 0.038 a.u. The ultraviolet/visible (UV/vis) spectrum was obtained by TD-DFT using CAM-B3LYP models in conjunction with 6-311G (d, p) basis set and methanol as a solvent, the absorption bands were found within the UV range, and the maximum wavelength showed red-shifted increases. These compounds could serve as a base material for developing selective gas sensors with considerable UV/vis absorption (180–400 nm). According to the research results, the designed compounds are good candidates for use as precursors in polymer designs for optoelectronic and sensor applications due to their high electrical conductivity and photochemical properties.","PeriodicalId":48710,"journal":{"name":"Open Physics","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140798691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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