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

2010年

作者： edited by Paolo Gattuso Vijaya B. Reddy shahla Masood.

来源：畅想之星图书光盘版（南... 评论

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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

FINITE PERMUTATION REPRESENTATION OF A SUBGROUP OF PICARD GROUP

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Acta Mathematica Scientia 2012年第3期32卷 842-850页

作者： Qaiser Mushtaq shahla Asif Department of Mathematics Quaid-i-Azam UniversityIslamabadPakistan

We investigate action of a subgroup G1 of the Picard group on finite sets using coset diagrams. We show that its actions on the sets of 3, 4, 5, 6, 8, and 12 elements yield building blocks of Coset diagrams and that these blocks can be connected together so that a diagram of n vertices can be obtained. We show that various combinations of these blocks represent alternating and symmetric groups of various degrees. We show also that the action of G1 on a set of n vertices is transitive.

关键词： Bianchi groups Picard group coset diagrams

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

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

3D geomechanical modeling of the response of the Wilzetta Fault to saltwater disposal

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Earth and Planetary Physics 2021年第6期5卷 559-580页

作者： Behzad Hemami shahla Feizi Masouleh Ahmad Ghassemi Mewbourne School of Petroleum and Geological Engineering University of OklahomaNormanOKUSA

From 2009 to 2017,parts of Central America experienced marked increase in the number of small to moderate-sized *** example,three significant earthquakes(~Mw 5)occurred near Prague,Oklahoma,in the *** *** 6 Nov 2011,an Mw 5.7 earthquake occurred in Prague,central Oklahoma with a sequence of *** seismic activity has been attributed to slip on the Wilzetta fault *** study provides a 3 D fully coupled poroelastic analysis(using FLAC3 D)of the Wilzetta fault system and its response to saltwater injection in the underpressured subsurface layers,especially the Arbuckle group and the basement,to evaluate the conditions that might have led to the increased *** the data-limited nature of the problem,we have considered multiple plausible scenarios,and use the available data to evaluate the hydromechanical response of the faults of interest in the study *** simulations show that the injection of large volumes of fluid into the Arbuckle group tends to bring the part of the Wilzetta faults in Arbuckle group and basement into near-critical conditions.

关键词： poroelasticity Oklahoma seismicity Arbuckle group saltwater injection Wilzetta fault 2011 Prague earthquake sequence

Acoustics in urban parks:Does the structure of narrow urban parks matter in designing a calmer urban landscape?

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Frontiers of Earth Science 2020年第3期14卷 512-521页

作者： shahla Tashakkor Atefeh Chamani Mozhgan Ahmadi Nadoushan Minoo Moshtaghie Environmental Sciences Department Isfahan(Khorasgan)BranchIslamic Azad UniversityIsfahan81595-158Iran

Urban parks can function as a proper sink of noise ***,lack of universally-agreed upon methodologies and differing urban conditions have fueled controversy surrounding the effectuation of this urban park function around the ***,to address this controversy in narrow urban parks(with a mean width of∼109 m)in Isfahan City,Central Iran,noise levels(Lq30)were measured along two longitudinal transects placed along the interior northern river-and adjacent to the southern edge of the parks bordered by a heavily-conjected *** used statistical tests and models to determine the association of noise levels measured along the northern transect with the distance to,and the intensity of noise emitted from,the road,vegetation biomass,and vegetation height within two 50 and 100 m buffer rings drawn around northern sites and the richness of bird *** average Lq30 values differed significantly between the southern(∼73.21 dB)and northern(∼66.43 dB)transects and correlated negatively with species richness(r(98)=−0.324,p<0.01).Three variables including mean NDVIwithin the 100 m buffer ring,distance from the road and mean Lq30 values of the nearest three southern sites were included to build the best predictive multiple-linear regression model through the step-wise procedure with r2 of *** findings suggest that further attempts aiming to alleviate the parks’interior noise level should be attentive to distance to road,traffic at the nearest road part,and the interior vegetation characteristics.

关键词： noise pollution multiple-linear regression NDVI vegetation height Isfahan

Modified Activated Carbon as Solid Phase Extraction Adsorbent for the Preconcentration and Determination of Trace As（Ⅲ） in Environmental Samples by Graphite Furnace Atomic Absorption Spectrometry

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Chinese Journal of Chemistry 2012年第3期30卷 665-669页

作者： Tavakkoli,Nahid Habibollahi,Saeed Amini Tehrani,shahla Department of Chemistry Payame Noor University19395-4697 TehranIran

A simple and selective method was developed for the preconcentration, separation, and determination of trace amounts of As（Ⅲ） in an aqueous solution by solid phase extraction combined with graphite furnace atomic absorption spectrometry. Activated carbon （AC） was modified by sodium diethyldithiocarbamate （NaDDTC） and then used as a new, stable and easily prepared solid sorbent in a mini column for the extraction of As（Ⅲ） in aqueous solution. Factors influencing the sorption and desorption of As（Ⅲ）, such as volume and concentration of eluent, sam- ple pH, flow rate and effect of interfering ions on the recovery of As（Ⅲ） have been systemically investigated. At pH 2.0 As（Ⅲ） could be adsorbed quantitatively by NaDDTC-AC, and then eluted completely with 2 mL of 3.0 moloL 1 HNO3. The amount of eluted As（Ⅲ） was measured using graphite furnace atomic absorption spectrometry. The detection limit of As（Ⅲ） was 0.04 ng·mL-1 with enrichment factor of 100 and the relative standard deviation （RSD, n=8） was 1.58% at 10 ng·mL-1 level.

关键词： activated carbon preconcentration arsenic solid phase extraction adsorption graphite furnace atomicabsorption spectrometry