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Machine learning empowers efficient design of ternary organic solar cells with PM6 donor

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Journal of Energy Chemistry 2025年第1期100卷 337-347页

作者： Kiran A.Nirmal Tukaram D.Dongale santosh s.sutar Atul C.Khot Tae Geun Kim school of Electrical Engineering Korea University Computational Electronics and Nanoscience Research Laboratory School of Nanoscience and Biotechnology Shivaji University Yashwantrao Chavan school of Rural Development Shivaji University

Organic solar cells(OsCs) hold great potential as a photovoltaic technology for practical ***, the traditional experimental trial-and-error method for designing and engineering OsCs can be complex, expensive, and time-consuming. Machine learning(ML) techniques enable the proficient extraction of information from datasets, allowing the development of realistic models that are capable of predicting the efficacy of materials with commendable accuracy. The PM6 donor has great potential for high-performance OsCs. However, it is crucial for the rational design of a ternary blend to accurately forecast the power conversion efficiency(PCE) of ternary OsCs(TOsCs) based on a PM6 ***, we collected the device parameters of PM6-based TOsCs and evaluated the feature importance of their molecule descriptors to develop predictive models. In this study, we used five different ML algorithms for analysis and prediction. For the analysis, the classification and regression tree provided different rules, heuristics, and patterns from the heterogeneous dataset. The random forest algorithm outperforms other prediction ML algorithms in predicting the output performance of PM6-based TOsCs. Finally, we validated the ML outcomes by fabricating PM6-based TOsCs. Our study presents a rapid strategy for assessing a high PCE while elucidating the substantial influence of diverse descriptors.

关键词： Random forests

Effects of g-jitter and radiation on three-dimensional double diffusion stagnation point nanofluid flow

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Applied Mathematics and Mechanics(English Edition) 2020年第11期41卷 1707-1722页

作者： M.H.A.KAMAL N.A.RAWI A.ali s.sHAFIE Department of Mathematical sciences Faculty of ScienceUniversiti Teknologi MalaysiaJohor Bahru 81310Johor Darul TakzimMalaysia

The unsteady double diffusion of the boundary layer with the nanofluid flow near a three-dimensional(3D)stagnation point body is studied under a microgravity *** effects of g-jitter and thermal radiation exist under the microgravity environment,where there is a gravitational field with *** flow problem is mathematically formulated into a system of equations derived from the physical laws and principles under the no-slip boundary *** the semi-similar transformation technique,the dimensional system of equations is reduced into a dimensionless system of equations,where the dependent variables of the problem are lessened.A numerical solution for the flow problem derived from the system of dimensionless partial differential equations is obtained with the Keller box method,which is an implicit finite difference *** effects studied are analyzed in terms of the physical quantities of principle interest with the fluid behavior characteristics,the heat transfer properties,and the concentration *** results show that the value of the curvature ratio parameter represents the geometrical shape of the boundary body,where the stagnation point is *** increased modulation amplitude parameter produces a fluctuating behavior on all physical quantities studied,where the fluctuating range becomes smaller when the oscillation frequency ***,the addition of Cu nanoparticles enhances the thermal conductivity of the heat flux,and the thermal radiation could increase the heat transfer properties.

关键词： stagnation point nanofluid thermal radiation g-jitter double diffusion

Investigation of rock salt layer creep and its effects on casing collapse

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International Journal of Mining science and Technology 2020年第3期30卷 357-365页

作者： s.Reza Taheri ali Pak saeed shad Behzad Mehrgini Meisam Razifar Civil Engineering Department Sharif University of TechnologyTehranIran Upstream Petroleum Research Institute Sharif University of TechnologyTehranIran Chemical and Petroleum Engineering Department Sharif University of TechnologyTehranIran Kish Petroleum Engineering Company TehranIran Folowrd Industrial Projects Company TehranIran

Casing collapse is one of the costly incidents in the oil industry. In the oil fields of southwest Iran, most casing collapses have occurred in Gachsaran formation, and the halite rock salt layer in this formation may be the main cause for these incidents because of its peculiar creep behavior. In this research, triaxial creep experiments have been conducted on Gachsaran salt samples under various temperatures and differential stresses. The main purpose was to determine the creep characteristics of Gachsaran rock salt,and to examine the role of creep in several casing collapses that occurred in this formation. Results indicated that the halite rock salt of Gachsaran formation basically obeys the power law;however, its creep parameters are quite different from other halite rocks elsewhere. The time-dependent creep of Gachsaran rock salt exhibits strong sensitivity to temperature change;however, its sensitivity to variation of differential stress is rather low. The numerical simulation of the rock salt creep in a real oil well demonstrated the importance of creep and reservoir conditions on the safety factor of the tubing related to casing collapse.

关键词： Rock salt Gachsaran formation Creep Power law Casing collapse Numerical simulation

Effects of Fe_2O_3 Nanoparticles on Water Permeability and strength Assessments of High strength self-Compacting Concrete

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Journal of Materials science & Technology 2012年第1期28卷 73-82页

作者： ali Khoshakhlagh ali Nazari Gholamreza Khalaj Department of Materials Engineering Science and Research BranchIslamic Azad University Department of Materials Engineering Saveh BranchIslamic Azad University

In this work, compressive, flexural and split tensile strength together with coefficient of water absorption of high performance self-compacting concrete containing different amount of Fe2Os nanoparticles have been investigated. The strength and the water permeability of the specimens have been improved by adding Fe2Os nanoparticles in the cement paste up to 4.0 wt%. Fe203 nanoparticle as a foreign nucleation site could accelerate C-s-H gel formation as a result of increased crystalline Ca（OH）2 amount especially at the early age of hydration and hence increase the strength of the specimens. In addition, Fe203 nanoparticles are able to act as nanofillers and recover the pore structure of the specimens by decreasing harmful pores to improve the water permeability. several empirical relations have been presented to predict the flexural and the split tensile strength of the specimens by means of the corresponding compressive strength at a certain age of curing. Accelerated peak appearance in conduction calorimetry tests, more weight loss in thermogravimetric analysis and more rapid appearance of peaks related to hydrated products in X-ray diffraction results indicate that Fe203 nanoparticles up to 4 wt% could improve the mechanical and the physical properties of the specimens.

关键词： Water permeability Fe203 nanoparticles Compressive strength split tensilestrength Flexural strength

A coupled CFD simulation approach for investigating the pyrolysis process in industrial naphtha thermal cracking furnaces

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Chinese Journal of Chemical Engineering 2022年第4期35卷 528-542页

作者： Mohsen Rezaeimanesh ali Asghar Ghoreyshi s.M.Peyghambarzadeh seyed Hassan Hashemabadi Chemical Engineering Department Babol Noshirvani University of TechnologyShariati Ave.47148-71167 BabolIran Department of Chemical Engineering Mahshahr BranchIslamic Azad UniversityMahshahrIran Computational Fluid Dynamics(CFD)Research Laboratory School of ChemicalPetroleum and Gas EngineeringIran University of Science and Technology(IUST)TehranIran

In the steam thermal cracking of naphtha,the hydrocarbon stream flows inside tubular reactors and is exposed to flames of a series of burners in the *** this paper,a full three-dimensional computational fluid dynamics(CFD)model was developed to investigate the process variables in the firebox and reactor coil of an industrial naphtha *** comprehensive CFD model consists of a standard k-εturbulence model accompanied by a molecular kinetic reaction for cracking,detailed combustion model,and radiative *** order to improve the steam cracking performance,the model is solved using a proposed iterative *** respect to temperature,product yield and specially propylene-toethylene ratio(P/E),the simulation results agreed well with industrial data obtained from a mega olefin plant of a petrochemical *** deviation of P/E results from industrial data was less than 2%.The obtained velocity,temperature,and concentration profiles were used to investigate the residence time,coking rate,coke concentration,and some other *** coke concentration at coil exit was1.9×10^(-3)%(mass)and the residence time is calculated to be 0.29 *** results can be used as a scientific guide for process engineers.

关键词： Naphtha thermal cracking CFD modeling systems engineering Residence time Product yield

Mathematical modeling and parametric investigation of blood flow through a stenosis artery

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Applied Mathematics and Mechanics(English Edition) 2021年第11期42卷 1675-1684页

作者： A.ali M.HUssAIN M.s.ANWAR M.INC department of mathematics government college universityfaisalabad 38000pakistan department of natural sciences and humanities university of engineering and technologylahore 54890pakistan department of mathematics university of jhangistanbul 34295turkey department of computer engineering biruni universityIstanbul 34295Turkey department of mathematics firat universityelazig 23119turkey

In this study,a mathematical model is formulated to examine the blood flow through a cylindrical stenosed blood *** stenosis disease is caused because of the abnormal narrowing of flow in the *** narrowing causes serious health issues like heart attack and may decrease blood flow in the blood *** modeling helps us analyze such issues.A mathematical model is considered in this study to explore the blood flow in a stenosis artery and is solved numerically with the finite difference *** artery is an elastic cylindrical tube containing blood defined as a viscoelastic fluid.A complete parametric analysis has been done for the flow velocity to clarify the applicability of the defined ***,the flow characteristics such as the impedance,the wall shear stress in the stenotic region,the shear stresses in the throat of the stenosis and at the critical stenosis height are *** obtained results show that the intensity of the stenosis occurs mostly at the highest narrowing areas compared with all other areas of the vessel,which has a direct impact on the wall shear *** is also observed that the resistive impedance and wall shear pressure get the maximum values at the critical height of the stenosis.

关键词： stenotic artery blood flow finite difference method Navier-stokes equation

A VERsATILE AND REGIOsELECTIVE sYNTHEsIs OF VICINAL AZIDOALCOHOLs UsING CROss-LINKED POLY(4-VINYLPYRIDINE) sUPPORTED AZIDE ION UNDER sOLVENT-FREE CONDITIONs

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Chinese Journal of Polymer science 2013年第12期31卷 1660-1669页

作者： Mohammad ali Karimi Zarchi ali Tarabsaz Department of Chemistry College of ScienceYazd University

A new polymeric reagent, cross-linked poly（4-vinylpyridine） supported azide ion, [P4-VP]N3, was introduced as polymeric reagents for efficient and regioselective conversion of epoxides to azidohydrins in the presence of cross-linked poly（4-vinylpyridine） supported sulfuric acid, [P4-VP]H2sO4, as a solid proton source and as catalyst under solvent-free conditions. The advantages of this polymeric reagent over some of those reported in the literature are easy work-up procedure and regeneration of the reagent.

关键词： Ring opening of epoxide fl-Azidoalcohols Poly(4-vinytpyridine) solvent-free conditions Regioselectivity.

symmetries,optimal system,exact and soliton solutions of(3+1)-dimensional Gardner-KP equation

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Journal of Ocean Engineering and science 2024年第2期9卷 178-190页

作者： Amjad Hussain Ashreen Anjum M.Junaid-U-Rehman Ilyas Khan Mariam A.sameh Amnah s.Al-Johani Department of Mathematics Quaid-I-Azam University 45320Islamabad 44000Pakistan Department of Mathematics College of Science Al-ZulfiMajmaah UniversityAl-MajmaahP.O Box 66Majmaah 11952Saudi Arabia Electrical Engineering Department Faculty of Engineering and TechnologyFuture University in EgyptNew Cairo 11845Egypt Mathematics Department Faculty of ScienceUniversity of TabukTabukSaudi Arabia

In this research article,the(3+1)-dimensional nonlinear Gardner-Kadomtsov-Petviashvili(Gardner-KP)equation which depicts the nonlinear modulation of periodic waves,is analyzed through the Lie group-theoretic *** the Lie invariance condition,we find the symmetry *** pro-posed model yields eight-dimensional Lie ***,an optimal system of sub-algebras is com-puted,and similarity reductions are *** considered nonlinear partial differential equation is re-duced into ordinary differential equations(ODEs)by utilizing the similarity transformation method(sTM),which has the benefit of yielding a large number of accurate traveling wave *** ODEs are further solved to get closed-form solutions of the Gardner-KP equation in some cases,while in other cases,we use the new auxiliary equation method to get its soliton *** evolution profiles of the obtained solutions are examined graphically under the appropriate selection of arbitrary parameters.

关键词： Gardner-KP equation Lie symmetry analysis Optimal system New auxiliary equation method solitary wave solutions

Morphology and morphometry of two hybridizing buntings at their hybrid zone in northern Iran reveal intermediate and transgressive morphotypes

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Avian Research 2023年第4期14卷 523-532页

作者： ali Gholamhosseini Mansour aliabadian Till Topfer Glenn-Peter sætre Ornithology Research Laboratory Department of BiologySchool of ScienceShiraz UniversityShirazIran Department of Biology Faculty of SciencesFerdowsi University of MashhadMashhadIran Leibniz Institute for the Analysis of Biodiversity Change Zoological Research Museum Alexander KoenigCentre for Taxonomy and MorphologyBonnGermany Centre for Ecological and Evolutionary synthesis(CEEs) Department of BiosciencesUniversity of OsloNorway

The closely related Black-headed Bunting(Emberiza melanocephala,a western Palearctic lineage)and Red-headed Bunting(Emberiza bruniceps,an eastern Palearctic lineage)hybridize and replace each other south of the Caspian *** parental species have distinct phenotypes and therefore morphology is useful for assessing hybridization in the contact *** the years of 1940 and 1977,quite a few hybrids were collected and studied *** then,the hybrid zone appears to have expanded westwards,but there has been a time gap in the collection of morphological *** we reanalyze bunting specimens morphologically and compare the historical data with recent *** and phenotypic traits from three time periods(1940,1977 and recent)were studied to assess phenotypic variation of hybrids,pattern of hybridization,and transgressive traits in the hybrid *** results show that most of the birds in the hybrid zone exhibit intermediate phenotypes(both colors and morphometric characters),ranging from the pure phenotype of either of the parental ***,hybridization has also produced novel phenotypes not seen in any of the *** a canonical discriminant function analysis,the morphometric characters separated each parental species and the hybrids quite *** results showed morphometric intermediacy of hybrids in accordance with *** observe a time trend in which recent hybrids are more similar to Red-headed Buntings phenotypically compared to historical *** pattern is likely a signature of a westward expansion of the Red-headed Bunting into the breeding range of the Black-headed Bunting.

关键词： Bunting Hybridization Intermediate phenotypes Transgressive traits