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Boron Nitride Nanotubes as Novel Vectors for Drug Delivery of Amino Acids：A First Principles Simulation

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Chinese Journal of Structural Chemistry 2017年第9期36卷 1562-1567页

作者： Shahla hamedani Elnaz hamedani Department of Chemistry. Abhar Branch Islamic Azad University Abhar Iran Department of Nursing Islamic Azad University Medical Branch of Tehran Iran

The first principles calculations based on density functional theory（DFT） were performed for investigating the interaction of amino acids with（5, 5） armchair and（8, 0） zigzag boron nitride nanotubes（BNNTs）. Findings showed that the adsorption and solvation energies were negative for（5, 5）/（8,0） BNNTs-amino acid complexes, implying the thermodynamic favorability and spontaneous interactions of amino acids with BNNTs sidewall. Based on calculated results, the BNNTs are expected to be a potential efficient adsorbent as well as a suitable drug delivery vehicle for the adsorption of amino acids within biological systems.

关键词： amino acids boron nitride nanotube(BNNT) adsorption density functional theory

Fullerene(C60) as a Potential Chemical Sensor for Hydrogen Cyanide Detection

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Chinese Journal of Structural Chemistry 2019年第10期38卷 1640-1644,1609页

作者： Shahla hamedani Department of Chemistry Abhar Branch Islamic Azad University

To find a novel sensor for the detection and control of toxic hydrogen cyanide(HCN), the geometrical and electronic parameters of HCN adsorption on fullerene C60 were investigated using density functional theory(DFT) calculations by means of B3 LYP functional with 6-31 g* basis set. The calculated density of states(DOSs) shows that the electronic properties of fullerene C60 were very sensitive to the presence of HCN molecule, so that the Eg of C60 was significantly decreased from 2.76 eV in pristine form to 1.81 eV(34.4% change) after the HCN adsorption which would result in electrical conductance increment. The results demonstrated that the C60 may convert the presence of a HCN molecule to an electrical signal for using in HCN-sensor devices through doping, chemical functionalization. Also, based on calculated results, the C60 is expected to be a potential efficient adsorbent as well as a sensor for detecting the presence of toxic HCN.

关键词： C60 HCN DFT sensor electronic properties

Adsorption Properties and Quantum Molecular Descriptors of the Folic Acid Drug Adsorbed onto Zigzag and Armchair Single Walled Carbon Nanotubes:DFT Simulations

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Chinese Journal of Structural Chemistry 2017年第3期36卷 503-510页

作者： Shahla hamedani Zahra Felegari Department of Chemistry Abhar BranchIslamic Azad UniversityAbharIran Department of Chemistry Science and Research BranchIslamic Azad UniversityTehranIran

The adsorption behavior of folic acid onto（5,0） zigzag and（5,5） armchair carbon nanotube（SWCNT） has been investigated using B3 LYP density functional at the 6-31g＊ level. The adsorption energies,molecular orbital analysis and structural changes at the adsorption site are indicative of covalent adsorption on the zigzag SWCNT surface,while the adsorption is physical on the armchair SWCNT surface. The density of states（DOS） Plot and the quantum molecular descriptors（QMD） are witness to the significant changes in the electronic properties of SWCNT systems after the attachment of adsorbed species to the tube surface. According to the calculated results,the single-walled carbon nanotubes are expected to be a potential efficient adsorbent for the adsorption of folic acid drug and also can be used as a suitable drug delivery vehicle within biological systems.

关键词： adsorption folic acid carbon nanotube reactivity descriptors DFT

Molecular Structure and Theoretical Thermodynamic Study of Folic Acid Based on the Computational Approach

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Chinese Journal of Structural Chemistry 2015年第9期34卷 1307-1316页

作者： Shahla hamedani Hossein Aghaie Department of Chemistry Science and Research BranchIslamic Azad University

In our previous work, we studied the interaction of folic acid, FA, molecule with single- walled carbon nanotube and the related binding energies with other related parameters. Now, in order to extend our study with respect to the other structural properties of folic acid molecule and its thermodynamic properties, we optimized the structures of both neutral and zwitteronic forms of this molecule by using the DFT/B3LYP method in the gas phase and then in different solvents. In addition, the electronic properties, such as the molecular orbital study （HOMO, LUMO, PDOS, and TDOS） and geometrical structure, were investigated by the above-mentioned method with 6-3 l g（d） basis set. The thermodynamic properties of both neutral and zwitterionic forms of the FA molecule at different temperature have been calculated. Natural bond orbital （NBO） analysis has been done to study the stability of the molecule arising from charge delocalization.

关键词： folic acid, thermodynamic properties, DFT, NBO

Characterization of semisolid deformation behavior of a high Zr-containing WE magnesium alloy

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Rare Metals 2022年第12期41卷 4201-4208页

作者： Masoud Moradjoy-hamedani Abbas Zarei-Hanzaki Seyed Mahmood Fatemi School of Metallurgy and Materials Engineering College of EngineeringUniversity of TehranTehran 515-14395Iran School of Mechanical Engineering Shahid Rajaee Teacher Training UniversityTehran 136-16785Iran

The effects of temperature and strain rate on the semisolid deformation behavior of a high Zr WE54 magnesium alloys were studied at temperatures of 570,595 and 620℃.A flow stress peak was appeared during deformation of the feedstock experimental material at deformation conditions of 570℃,0.010 and 0.100 s-1,and 595℃,0.100 *** latter results were connected to the occurrence of dynamic recrystallization in solid ***,these conditions were gauged to be able to activate"lubricated flow"*** 570℃and strain rate of 0.001 s-1as well as 595℃and rates of 0.010 and 0.001 s^(-1),the flow stress increases and reaches a plateau,where dynamic recovery is considered as the dominant ***,at 620℃under all the strain rates,the flow stress drops for a limited strain range and then increases *** results show that as the liquid removes from the boundaries between the solid parts,the densification of the globules occurs at higher strains,causing an increase in the flow *** analysis points out that the feedstock material exhibits a lower flow stress than as-cast alloy associating with a modified morphology of Zr particles after deformation.

关键词： Mg-RE alloy Feedstock Semisolid deformation Liquid flow

Clinical and molecular features of human cystic echinococcosis in Tehran,Iran,2011-2019

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Asian Pacific Journal of Tropical Medicine 2022年第12期15卷 558-567页

作者： Narges Amani hamedani Majid Pirestani Abdolhossein Dalimi Parasitology&Entomology Department Faculty of Medical SciencesTarbiat Modares UniversityTehranIran

Objective:To evaluate the clinical and molecular features of human cystic echinococcosis in Tehran,***:In this cross-sectional study,all human cystic echinococcosis patients admitted to Tehran’s hospitals from 2011 to 2019 were enrolled,and demographic characteristics,clinical findings,and laboratory data were ***,paraffin-embedded and fresh tissue samples of 175 cystic echinococcosis patients were evaluated for molecular *** samples’isolated DNA was used to amplify cytochrome c oxidaseⅠand NADH dehydrogenase subunitⅠ***,the morphological features of fresh samples were ***:In total,175 patients with a mean age of 45(9-98)years were admitted to Tehran’s hospitals diagnosed with cystic ***,the highest(26.9%)and the lowest(2.9%)prevalence of cystic echinococcosis cases were in the 16-30 and 1-15 years range,***/female ratio was 0.96(49.1%vs.50.9%).The liver was affected in 92 patients(52.6%),and two or more organs were infected in 7 patients(4.0%).The cysts’diameter varied from 1 to 25 cm,and 96.0%of the patients had a single hydatid *** patients underwent radical surgery and the PAIR technique was applied for all *** significant difference was observed between the protoscolex hooks of pulmonary and hepatic cysts.g1-g3 had the highest percentage(99.4%)over other identified g6 genotypes(0.6%).Conclusions:The sheep-dog cycle plays an important role in transmitting the human cystic echinococcosis infection in Tehran.

关键词： Human cystic echinococcosis Clinical features genotype Tehran

Adsorption of Folic Acid on the Single-walled Carbon Nanotubes: AIM and NBO Analyses via DFT

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Chinese Journal of Structural Chemistry 2015年第8期34卷 1161-1169页

作者： Shahla hamedani Shahram Moradi Hossein Aghaie Department of Chemistry Science and Research Branch Islamic Azad University Department of Chemistry Tehran North Branch Islamic Azad University

In the present work, the behavior of folic acid （FA） molecule adsorbed onto single-walled carbon nanotube （SWCNT） was examined using the DFT-B3LYP/6-31g＊ level. In order to obtain information about the binding features of SWCNT as adsorbent with FA molecule, several studies, including the structural and electronic parameters and also the Atoms in Molecules （AIM） analysis, were performed. It was observed that the FA molecule via hydrogen bond prefers to adsorb on SWCNT with adsorption energy of about -18.70 kcal/mol. The molecular orbitals （HOMO and LUMO）, natural bond orbital （NBO）,analysis, and density of states （DOS） plot indicated that a charge about 0.032 [ e [ is transferred from the FA molecule to the nanotube. After solvation energy calculations, it was found that the presence of a polar solvent causes an increase in FA adsorption on the single-walled carbon nanotube. Topological features such as electron energy density （Hc） and Laplacian of the electron density （V2p~） demonstrate partial covalent nature for H（ll6）...O（10） interaction in the FA/SWCNT complex. According to the calculated results, the single-walled carbon nanotubes are expected to be a potential efficient adsorbent for the adsorption of folic acid drug and also can be used as a suitable drug delivery vehicle within biological systems.

关键词： adsorption, carbon nanotube, folic acid, DFT, AIM

Waveform feature monitoring scheme for transformer differential protection

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Journal of Zhejiang University-Science C(Computers and Electronics) 2011年第2期12卷 116-123页

作者： Bahador FANI Mohamad Esmail hamedani gOLSHAN Hosein ASKARIAN ABYANEH Department of Electrical and Computer Engineering Isfahan University of Technology Department of Electrical Engineering Amirkabir University of Technology

We propose a new scheme for transformer differential protection. This scheme uses different characteristics of the differential currents waveforms (DCWs) under internal fault and magnetizing inrush current conditions. The scheme is based on choosing an appropriate feature of the waveform and monitoring it during the post-disturbance instants. For this purpose, the signal feature is quantified by a discrimination function (DF). Discrimination between internal faults and magnetizing inrush currents is carried out by tracking the signs of three decision-making functions (DMFs) computed from the DFs for three phases. We also present a new algorithm related to the general scheme. The algorithm is based on monitoring the second derivative sign of DCW. The results show that all types of internal faults, even those accompanied by the magnetizing inrush, can be correctly identified from the inrush conditions about half a cycle after the occurrence of a disturbance. Another advantage of the proposed method is that the fault detection algorithm does not depend on the selection of thresholds. Furthermore, the proposed algorithm does not require burdensome computations.

关键词： Transformer differential protection Differential current waveform Inrush current Fault current Waveform feature Waveform processing

The feasible application ofmicrofluidic tissue/organ-on-a-chip as an impersonator of oral tissues and organs:a direction for future research

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Bio-Design and Manufacturing 2023年第4期6卷 478-506页

作者： Nima Farshidfar Sahar Assar Mohammad Amin Amiri Sarina Sahmeddini Shahram hamedani Moein Zarei Lobat Tayebi Orthodontic Research Center School of DentistryShiraz University of Medical SciencesShirazIran Section for Oral Ecology and Caries Control Department of Dentistry and Oral HealthAarhus UniversityAarhusDenmark Student Research Committee Shiraz University of Medical SciencesShirazIran Oral and Dental Disease Research Center School of DentistryShiraz University of Medical SciencesShirazIran Department of Polymer and Biomaterials Science Faculty of Chemical Technology and EngineeringWest Pomeranian University of TechnologySzczecinAl.Piastow 4571-311 SzczecinPoland Marquette University School of Dentistry MilwaukeeWI 53233USA

Currently,cell culture models play a key role in determining cell behavior under various ***,the accurate simulation of cellular behavior that imitates the body’s conditions remains a ***,to overcome this obstacle,three-dimensional cell culture models have been *** tissues/organs-on-chips(TOOCs)are new devices that have provided the opportunity to culture cells in a medium that is almost similar to the physiological conditions of the *** can be designed in simple or complex models,which are mostly fabricated by soft *** novel structures have been developed to mimic the conditions of various tissues and organs;however,microfluidic models for oral and dental tissues have not yet been widely *** application of TOOCs for oral tissues/organs can provide the opportunity to study cell interactions with biomaterials used in ***,TOOCs can provide the opportunity to study the cellular interactions and developmental stages of oral tissues/organs more *** review of the current advances in the field of TOOC development for oral tissues provides a comprehensive understanding of this burgeoning concept,shows the progress and applications of these novel models in the imitation of oral tissues/organs thus far,and reveals the limitations that TOOCs ***,it suggests further perspectives for future applications.

关键词： Microfluidics Tissue-on-a-chip Organ-on-a-chip Tooth-on-a-chip Oral mucosa-on-a-chip Salivary gland-on-a-chip