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Quantum Chemical Studies of Host-guest Nanostructures of PAMAM Dendrimers in Drug Deliver

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Chinese Journal of Structural Chemistry 2020年第5期39卷 838-848页

作者： HAGHIGHI Fatemeh MORSALI Ali bozorgmehr mohammad reza BEYRAMABADI SAli Department of Chemistry Mashhad BranchIslamic Azad UniversityMashhadIran Research Center for Animal Development Applied Biology Mashhad BranchIslamic Azad UniversityMashhad 917568Iran

Using B3LYP and M06-2X functionals,eight noncovalent configurations for the adsorption of D-penicillamine drug(DPA)drug on poly(amidoamine)G0 generation dendrimer(PAMAMG0)carrier have been *** quantum molecular descriptors and the binding and solvation energies were examined in aqueous solution and gas *** binding energies demonstrated the energetic stability of non-bonded species(PAMAMG0/DPA1-8).The solvation energies showed that solubility of DPA rises in the vicinity of PAMAMG0 carrier which is a fundamental factor for applicability of a *** quantum molecular descriptors such as electrophilicity power and global hardness,the toxicity of DPA drug in the vicinity of PAMAMG0 carrier decreases and drug release is *** AIM analysis for all PAMAMG0/DPA1-8 structures indicated that the hydrogen and pseudo-hydrogen bonds play important roles in the functionalization of PAMAMG0 with DPA *** configuration in which DPA drug interacts simultaneously with two-NH2 functional groups of PAMAMG0 is the most stable configuration.

关键词： DFT D-penicillamine hydrogen bonding nanomedicine poly(amidoamine)dendrimer

Temperature-jump tensile tests to induce optimized TRIP/TWIP effect in a metastable austenitic stainless steel

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International Journal of Minerals,Metallurgy and Materials 2024年第9期31卷 2025-2036页

作者： mohammad Javad Sohrabi Hamed Mirzadeh Saeed Sadeghpour Abdol reza Geranmayeh reza Mahmudi School of Metallurgy and Materials Engineering College of EngineeringUniversity of Tehran14395-515TehranIran Centre for Advanced Steels Research Materials and Mechanical EngineeringUniversity of Oulu90014 OuluFinland

In the present work,plastic deformation mechanisms were initially tailored by adjusting the deformation temperature in the range of 0 to 200℃ in AISI 304L austenitic stainless steel,aiming to optimize the strength-ductility *** was shown that the combined twinning-induced plasticity(TWIP)/transformation-induced plasticity(TRIP)effects and a wider strain range for the TRIP effect up to higher strains by adjusting the deformation temperature are good strategies to improve the strength-ductility synergy of this metastable stainless *** this regard,by consideration of the observed temperature-dependency of plastic deformation,the controlled sequence of TWIP and TRIP effects for archiving superior strength-ductility trade-off was intended by the pre-designed temperature jump tensile ***,the optimum tensile toughness of 846 MJ/m^(3) and total elongation to 133% were obtained by this strategy via exploiting the advantages of the TWIP effect at 100℃ and the TRIP effect at 25℃ at the later stages of the ***,a deformation-temperature-transformation(DTT)diagram was developed for this metastable ***,based on work-hardening analysis,it was found that the main phenomenon constraining further improvement in the ductility and strengthening was the yielding of the deformation-induced α′-martensite.

关键词： metastable stainless steels transformation-induced plasticity twinning-induced plasticity stacking fault energy mechanical properties

Movement Trend Alterations in the Periaqueductal Gray(PAG)-Employed Ratbot Navigation Are Correlated with Stimulation Parameters

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Journal of Bionic Engineering 2024年第2期21卷 866-876页

作者： Sina Khajei Abed Khorasani mohammad reza Afarinesh Vahid Sheibani Neuroscience Research Center Institute of NeuropharmacologyKerman University of Medical SciencesKerman***Iran Cognitive Neuroscience Research Center Institute of NeuropharmacologyKerman University of Medical SciencesKerman***Iran

In previous studies,Periaqueductal Gray(PAG)stimulation was used to stop ratbots from *** to the homology between the PAG and the intercollicular nucleus,which has been used for forward movement in birds,we investigated the possibility of PAG application to induce forward locomotion for the first *** a corridor maze,the traveled distances via PAG electrical stimulation were examined in nine Wistar male rats during three sessions.A custom-designed stimulator was developed to apply the *** results showed reductions in responses to stimulation over ***,the traveled distances had negative slopes during the consecutive trials(in 8 out of the 9 rats),and the slope mean was significantly different from *** was a strong correlation between the stimulation parameters(electric Charge per Phase(CPP)and the Number of Pulses(NP))and the observed *** negative Movement Slopes(MS)were highly correlated with the CPP and the NP,as the Pearson's linear correlation coefficients were−0.87 and−0.79,*** MS-CPP coefficients of determination(R-squared)were also between 0.76 and *** addition,the MS-NP coefficients of determination were between 0.63 and ***,it is concluded that the electrical stimulation parameters influence the behavioral outcomes ***,the PAG area may be considered a suitable candidate for forward locomotion control in the future if the area is harnessed effectively to prevent undesirable chaotic behaviors.

关键词： Periaqueductal Gray(PAG) Navigation Ratbot Animal-robot Forward locomotion Movement slope

Interplay between temperature-dependent strengthening mechanisms and mechanical stability in high-performance austenitic stainless steels

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International Journal of Minerals,Metallurgy and Materials 2024年第10期31卷 2182-2188页

作者： mohammad Javad Sohrabi Hamed Mirzadeh Saeed Sadeghpour Milad Zolfipour Aghdam Abdol reza Geranmayeh reza Mahmudi School of Metallurgy and Materials Engineering College of EngineeringUniversity of Tehran14395-515 TehranIran Centre for Advanced Steels Research Materials and Mechanical EngineeringUniversity of Oulu90014 OuluFinland Department of Mechanical Engineering College of EngineeringUniversity of Tehran14395-515 TehranIran

The effects of deformation temperature on the transformation-induced plasticity(TRIP)-aided 304L,twinning-induced plasti-city(TWIP)-assisted 316L,and highly alloyed stable 904L austenitic stainless steels were compared for the first time to tune the mechan-ical properties,strengthening mechanisms,and strength-ductility *** this purpose,the scanning electron microscopy(SEM),electron backscattered diffraction(EBSD),X-ray diffraction(XRD),tensile testing,work-hardening analysis,and thermodynamics calcu-lations were *** induced plasticity effects led to a high temperature-dependency of work-hardening behavior in the 304L and 316L stainless *** the deformation temperature increased,the metastable 304L stainless steel showed the sequence of TRIP,TWIP,and weakening of the induced plasticity mechanism;while the disappearance of the TWIP effect in the 316L stainless steel was also ***,the solid-solution strengthening in the 904L superaustenitic stainless steel maintained the tensile properties over a wide temper-ature range,surpassing the performance of 304L and 316L stainless *** this regard,the dependency of the total elongation on the de-formation temperature was less pronounced for the 904L alloy due to the absence of additional plasticity *** results re-vealed the importance of solid-solution strengthening and the associated high friction stress for superior mechanical behavior over a wide temperature range.

关键词： austenitic stainless steels mechanical behavior stacking fault energy metastability mechanical twinning

Numerical investigation of supercontinuum generation and optical frequency combs in Si N-based PCF with high nonlinear coefficient

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Optoelectronics Letters 2024年第3期20卷 163-170页

作者： mohammad reza Alizadeh Mahmood Seifouri Saeed Olyaee Faculty of Electrical Engineering Shahid Rajaee Teacher Training UniversityTehranIran Nano-photonics and Optoelectronics Research Laboratory(NORLab) Shahid Rajaee Teacher Training UniversityTehranIran

In this paper, a photonic crystal fiber(PCF) with a dispersion-engineered and high nonlinear coefficient has been designed for supercontinuum generation(SCG) and frequency comb generation(FCG). The proposed PCF has a Si_(3)N_(4) rod in the core. This rod provides more optical confinement in the core by increasing the refractive index of the core. This high confinement reduces the effective mode area of PCF and thus increases the nonlinear coefficient.

关键词： optical fiber nonlinear

Multidisciplinary design optimization of a dual-spin guided vehicle

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Defence Technology（防务技术） 2024年第7期37卷 133-148页

作者： Jalal Karimi mohammad reza Rajabi Seyed Hossein Sadati Seyed Mahid Hosseini Department of Aerospace Engineering Malek Ashtar University of TechnologyTehranIran

In this research,a Multidisciplinary Design Optimization approach is proposed for the dual-spin guided flying projectile design considering external and internal parts of the body as design *** this way,a parametric formulation is *** related disciplines,including structure,aerodynamics,guidance,and control are *** total mass,maximum aerodynamic control effectiveness,minimum miss distance,maximum yield stress in all subsystems,controllability and gyroscopic stability constraints are some of objectives/constraints taken into *** problem is formulated in All-At-Ones Multidisciplinary Design Optimization approach structure and solved by Simulated Annealing and minimax *** optimal configurations are evaluated in various *** resulted optimal configurations have met all design objectives and constraints.

关键词： Flying projectile optimal design All-at-ones multidisciplinary optimization Structure discipline Guidance and control discipline Aerodynamic discipline

Bulk-boundary and RPS thermodynamics from topology perspective

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Chinese Physics C 2024年第9期48卷 244-253页

作者： Jafar Sadeghi mohammad reza Alipour Saeed Noori Gashti mohammad Ali S.Afshar Department of Physics Faculty of Basic SciencesUniversity of Mazandaran P.O.Box 47416-95447BabolsarIran School of Physics Damghan UniversityP.O.Box ***DamghanIran

In this study,we investigate the bulk-boundary and restricted phase space(RPS)thermodynamics of Rissner-Nordstrom(R-N)AdS and 6-dimensional charged Gauss-Bonnet AdS black ***,we examine the topological characteristics of the considered black holes and compare them with the results of extended *** determine that the topological behavior of the bulk-boundary thermodynamics is the same as that of the extended thermodynamics,whereas the RPS thermodynamics exhibits a distinct ***,we demonstrate that within the RPS formalism,there is only one critical point with a topological charge of+1(Q_(t)=+1).Moreover,in the RPS formalism,the inclusion of higher-derivative curvature terms in the form of GaussBonnet gravity does not alter the topological classification of critical points in charged AdS black holes.

关键词： bulk-boundary restricted phase space topological charge thermodynamics

Assessment of electrostatic discharge sensitivity of nitrogen-rich heterocyclic energetic compounds and their salts as high energy-density dangerous compounds: A study of structural variables

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DEFENCE TECHNOLOGY 2024年第9期39卷 15-22页

作者： Keshavarz, mohammad Hossein Bani, Sedigheh Heydari Bakhtiari, reza Hosseini, Seyyed Hesamodin Malek Ashtar Univ Technol Fac Appl Sci Esfahan 177415875 Iran

Nitrogen-rich heterocyclic energetic compounds (NRHECs) and their salts have witnessed widespread synthesis in recent years. The substantial energy-density content within these compounds can lead to potentially dangerous explosive reactions when subjected to external stimuli such as electrical discharge. Therefore, developing a reliable model for predicting their electrostatic discharge sensitivity (ESD) becomes imperative. This study proposes a novel and straightforward model based on the presence of specific groups (-NH2 or -NH-, -N = N+ -O(- )and -NNO2, -ONO2 or -NO2) under certain conditions to assess the ESD of NRHECs and their salts, employing interpretable structural parameters. Utilizing a comprehensive dataset comprising 54 ESD measurements of NRHECs and their salts, divided into 49/5 training/test sets, the model achieves promising results. The Root Mean Square Error (RMSE), Mean Absolute Error (MAE), and Maximum Error for the training set are reported as 0.16 J, 0.12 J, and 0.5 J, respectively. Notably, the ratios RMSE(training)/RMSE(test), MAE(training)/MAE(test), and Max Error(training)/Max Error(test) are all greater than 1.0, indicating the robust predictive capabilities of the model. The presented model demonstrates its efficacy in providing a reliable assessment of ESD for the targeted NRHECs and their salts, without the need for intricate computer codes or expert involvement. (c) 2024 China Ordnance Society. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co. Ltd. This is an open access article under the CC BY-NC-ND license (http://***/ licenses/by-nc-nd/4.0/).

关键词： Electrostatic discharge sensitivity Heterocyclic energetic compounds containing azole compound Interpretable structural parameter Safety ELECTRIC SPARK SENSITIVITY THERMAL-DECOMPOSITION IMPACT SENSITIVITY NITRAMINES PERFORMANCE EXPLOSIVES PREDICTION

Improvement of Surface Mechanical and Tribological Characteristics of L-PBF Processed Commercially Pure Titanium through Ultrasonic Impact Treatment

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Acta Metallurgica Sinica(English Letters) 2024年第6期37卷 1034-1046页

作者： Iman Ansarian reza Taghiabadi Saeid Amini mohammad Hossein Mosallanejad Luca Iuliano Abdollah Saboori Department of Materials Science and Metallurgy Imam Khomeini International University(IKIU)QazvinIran Department of Mechanical Engineering University of KashanKashanIran Integrated Additive Manufacturing Center Department of Management and Production EngineeringPolitecnico di TorinoCorso Duca Degli Abruzzi 2410129TurinItaly

Multi-pass ultrasonic impact treatment(UIT)was applied to modify the microstructure and improve the mechanical and tribological characteristics at the near-surface region of commercially pure Ti(CP-Ti)specimens produced by the laser powder bed fusion(L-PBF)*** considerably refined the L-PBF process-related acicular martensites(α′-M)and produced a well-homogenized and dense surface microstructure,where the porosity content of 1-,3-,and 5-pass UITed samples was reduced by 43,60,and 67%,*** UITed samples showed an enhancement in their near-surface mechanical properties up to a depth of about 300μ*** nanoindentation results for the 3-pass UITed sample revealed an increase of about 53,45,and 220%in its nanohardness,H/E_(r),and H_(3)/E_(r)^(2)indices,*** stylus profilometry results showed that performing the UIT removed the L-PBF-related features/defects and offered a smooth *** roughness average(R_(a))and the skewness(R_(sk))of the 3-pass UITed sample were found to be lower than those of the L-PBFed sample by 95 and 223%,*** the UIT also enhanced the material ratio,where the maximum load-bearing capacity(~100%)in as-L-PBFed(as-built)and 3-pass UITed samples was obtained at 60-and 10-µm depths,*** tribological investigations showed that applying the UIT resulted in a significant reduction of wear rate and average coefficient of friction(COF)of *** instance,under the normal pressures of 0.05 and 0.2 MPa,the wear rate and COF of the 3-pass UITed sample were lower than those of the L-PBFed sample by 65 and 58%,and 20 and 17%,respectively.

关键词： Laser powder bed fusion Ultrasonic impact treatment Commercially pure Ti(CP-Ti) Surface mechanical properties Tribological properties