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Study of self-association of water in supercritical CO2 by Monte Carlo simulation: Does water have a specific interaction with CO2?
, Article Fluid Phase Equilibria ; Volume 267, Issue 2 , 2008 , Pages 181-187 ; 03783812 (ISSN) ; Khanlarkhani, A ; Sharif University of Technology
2008
Abstract
The extent of the self-association of water in supercritical CO2 has been investigated in a wide range of density and temperature by the test particle insertion technique. The results show that the association constant for water decreases with temperature and weakly depends on CO2 density. This weak density dependence provides evidence for the lack of a strong specific CO2-water interaction. Comparing calculated association constants with its gas-phase values shows that the association constant is at most ca. 38% lower than its gas-phase value in the high density-low temperature region. Inspection of the simulated radial distribution functions revealed that forming modest water-CO2 complexes...
Recent progress in inorganic and composite coatings with bactericidal capability for orthopaedic applications
, Article Nanomedicine: Nanotechnology, Biology, and Medicine ; Volume 7, Issue 1 , Feb , 2011 , Pages 22-39 ; 15499634 (ISSN) ; Tamjid, E ; Pishbin, F ; Boccaccini, A. R ; Sharif University of Technology
Abstract
This review covers the most recent developments of inorganic and organic-inorganic composite coatings for orthopedic implants, providing the interface with living tissue and with potential for drug delivery to combat infections. Conventional systemic delivery of drugs is an inefficient procedure that may cause toxicity and may require a patient's hospitalization for monitoring. Local delivery of antibiotics and other bioactive molecules maximizes their effect where they are required, reduces potential systemic toxicity and increases timeliness and cost efficiency. In addition, local delivery has broad applications in combating infection-related diseases. Polymeric coatings may present some...
Self-Powered humidity sensors based on sns2nanosheets
, Article ACS Applied Nano Materials ; Volume 5, Issue 11 , 2022 , Pages 17123-17132 ; 25740970 (ISSN) ; Rafiefard, N ; Barzegar, M ; Fardindoost, S ; Irajizad, A ; Mohammadpour, R ; Sharif University of Technology
American Chemical Society
2022
Abstract
With the advent of the Internet of Things (IoT), the development of self-powered sensors has received much attention. Introducing triboelectric nanogenerators (TENGs) as a power source that converts mechanical movement into electrical signals has been admired recently. Moreover, the monitoring of humidity has become enormously essential in several technological contexts from environment monitoring to biomedical applications, thus joining these two subjects provides a huge benefit in achieving self-powered humidity sensors. Here, in this research, facile, low-priced and self-powered humidity sensors are fabricated utilizing transition-metal dichalcogenides (TMD) nanosheets. Semi-vertical SnS2...
DFT study of NH3(H2O) n=0,1,2,3 complex adsorption on the (8, 0) single-walled carbon nanotube
, Article Computational Materials Science ; Volume 48, Issue 3 , 2010 , Pages 655-657 ; 09270256 (ISSN) ; Beheshtian, J ; Parsafar, G ; Hadipour, N. L ; Sharif University of Technology
Abstract
Theoretical study of NH3(H2O) n=0,1,2,3 adsorption on (8, 0) carbon nanotube was performed at the X3LYP/6-31G* level of density functional theory (DFT). The tube-NH3 interaction was discussed in the terms of binding energy (EB), coupling energy (EC), charge density, molecular orbitals, and dipole moments. The results reveal that addition of water molecules to tube-NH3 system increases the interaction between tube and ammonia molecule
Electrically rotating suspended films of polar liquids
, Article Experiments in Fluids ; Volume 50, Issue 2 , August , 2011 , Pages 419-428 ; 07234864 (ISSN) ; Amjadi, A ; Tonddast Navaei, A ; Ejtehadi, M. R ; Sharif University of Technology
Abstract
Controlled rotation of a suspended soap water film, simply generated by applying an electric field, has been reported recently. The film rotates when the applied electric field exceeds a certain threshold. In this study, we investigate the phenomenon in films made of a number of other liquids with various physical and chemical properties. Our measurements show that the intrinsic electrical dipole moments of the liquid molecules seems to be vital for the corresponding film rotation. All the investigated rotating liquids have a molecular electric dipole moment of above 1 Debye, while weakly polar liquids do not rotate. However, the liquids investigated here cover a wide range of physical...
Methane molecule over the defected and rippled graphene sheet
, Article Solid State Communications ; Volume 152, Issue 15 , August , 2012 , Pages 1493-1496 ; 00381098 (ISSN) ; Neek Amal, M ; Sharif University of Technology
Elsevier
2012
Abstract
Adsorption of a methane molecule (CH 4) onto a defected and rippled graphene sheet is studied using ab initio and molecular mechanics calculations. The optimal adsorption position and orientation of this molecule on the graphene surface (motivated by the recent realization of graphene sensors to detect individual gas molecules) is determined and the adsorption energies are calculated. In light of the density of states, we used the SIESTA code. It is found that (i) classical force field yields adsorption energy comparable with experimental result and ab initio calculation; (ii) the periodic nature of the van der Waals potential energy stored between methane and perfect sheet is altered due to...
The ITO-capped WO3 nanowires biosensor based on field-effect transistor in label-free protein sensing
, Article Applied Physics A: Materials Science and Processing ; Volume 123, Issue 5 , 2017 ; 09478396 (ISSN) ; Sharif University of Technology
Springer Verlag
2017
Abstract
The fabrication of ITO-capped WO3 nanowires associated with their bio-sensing properties in field-effect transistor diagnostics basis as a biosensor has been reported. The bio-sensing property for manipulated nanowires elucidated that the grown nanostructures were very sensitive to protein. The ITO-capped WO3 nanowires biosensor showed an intensive bio-sensing activity against reliable protein. Polylysine strongly charged bio-molecule was applied as model system to demonstrate the implementation of materialized biosensor. The employed sensing mechanism was ‘label-free’ and depended on bio-molecule’s intrinsic charge. For nanowires synthesis, the vapor–liquid–solid mechanism was used....
Personalised deposition maps for micro- and nanoparticles targeting an atherosclerotic plaque: attributions to the receptor-mediated adsorption on the inflamed endothelial cells
, Article Biomechanics and Modeling in Mechanobiology ; Volume 18, Issue 3 , 2019 , Pages 813-828 ; 16177959 (ISSN) ; Forouzandehmehr, M ; Sharif University of Technology
Springer Verlag
2019
Abstract
Endothelial inflammation as a prominent precursor to atherosclerosis elicits a distinct pathological surface expression of particular vascular proteins. To exhibit a site-specific behaviour, micro- and nanoparticles, as carriers of therapeutics or imaging agents, can distinguish and use these proteins as targeted docking sites. Here, a computational patient-specific model capturing the exclusive luminal qualities has been developed to study the transport and adsorption of particles decorated with proper antibodies over an atherosclerotic plaque located in the LAD artery of the patient. Particles, in nano- and micron sizes, have been decorated with Sialyl Lewisx (sLex), P-selectin aptamer...
Ionic liquid based on α-amino acid anion and N7,N9-dimethylguaninium cation ([dMG][AA]): Theoretical study on the structure and electronic properties
, Article Journal of Physical Chemistry A ; Volume 116, Issue 22 , April , 2012 , Pages 5436-5444 ; 10895639 (ISSN) ; Fattahi, A ; Bayat, A ; Sharif University of Technology
2012
Abstract
The interactions between five amino acid based anions ([AA] - (AA = Gly, Phe, His, Try, and Tyr)) and N7,N9-dimethylguaninium cation ([dMG] +) have been investigated by the hybrid density functional theory method B3LYP together with the basis set 6-311++G(d,p). The calculated interaction energy was found to decrease in magnitude with increasing side-chain length in the amino acid anion. The interaction between the [dMG] + cation and [AA] - anion in the most stable configurations of ion pairs is a hydrogen bonding interaction. These hydrogen bonds (H bonds) were analyzed by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. Finally, several correlations...
Influence of the water molecules (n 5 1-6) on the interaction between Li +, Na +, K + cations and indole molecule as tryptophan amino acid residue
, Article Structural Chemistry ; Volume 23, Issue 3 , 2012 , Pages 857-865 ; 10400400 (ISSN) ; Nasiri, M ; Fattahi, A ; Vafaeezadeh, M ; Sharif University of Technology
2012
Abstract
Influence of the addition of water molecules (n = 1-6) on the interaction energy between Li +, Na +, K + cations and indole molecule as tryptophan amino acid residue is considered at MP2(FULL)/6-311++G(d, p)//B3LYP/6-311++G(d,p) levels of theory. The calculations suggest that the size of cation and the number of water molecules are two important factors that affect the interaction energy between the hydrated metal cation and indole molecule. The strength of cation-π interactions get substantially reduced when the metal ion is solvated or the size of metal cation increases. Quantum theory of atoms in molecules analysis of cation-π interaction indicates that there is a correlation between the...
Interaction of cations with 2′-deoxythymidine nucleoside and analysis of the nature and strength of cation bonds
, Article Journal of Physical Organic Chemistry ; Volume 25, Issue 2 , JAN , 2012 , Pages 153-161 ; 08943230 (ISSN) ; Fattahi, A ; Jamshidi, Z ; Sharif University of Technology
2012
Abstract
Binding of Mg 2+, Ca 2+, Zn 2+, and Cu + metal ions with 2′-deoxythymidine (dT) nucleoside was studied using a density functional theory method and a 6-311++G(d,p) basis set. This work demonstrated that the interaction of dT with these cations is tri-coordinated · (O2, O4′, O5′). Among the four types of cations, Zn 2+ cation exhibited the most tendency to interact with the dT. Cations via their interaction with dT can affect the N-glycosidic bond length, the values of pseudorotation of the sugar ring, the orientation of the base unit with respect to the sugar ring, and the acidity of the O5′H, O3′H, and N3H groups in the dT nucleoside. Natural bond orbital analysis was performed to calculate...
Theoretical investigation on the structural and electronic properties of complexes formed by thymine and 2'-deoxythymidine with different anions
, Article Structural Chemistry ; Volume 23, Issue 1 , July , 2012 , Pages 17-28 ; 10400400 (ISSN) ; Fattahi, A ; Sharif University of Technology
2012
Abstract
Hydrogen bonding interactions between thymine nucleobase and 2'-deoxythymidine nucleoside (dT) with some biological anions such as F - (fluoride), Cl - (chloride), OH - (hydroxide), and NO 3 - (nitrate) have been explored theoretically. In this study, complexes have been studied by density functional theory (B3LYP method and 6-311++G (d,p) basis set). The relevant geometries, energies, and characteristics of hydrogen bonds (H-bonds) have been systematically investigated. There is a correlation between interaction energy and proton affinity for complexes of thymine nucleobase. The nature of all the interactions has been analyzed by means of the natural bonding orbital (NBO) and quantum theory...
Meta hybrid density functional theory study of adsorption of imidazolium and ammonium based ionic liquids on graphene sheet
, Article Journal of Physical Chemistry C ; Volume 119, Issue 13 , March , 2015 , Pages 7095-7108 ; 19327447 (ISSN) ; Jamshidi, Z ; Bayat, A ; Kamath, G ; Sharif University of Technology
American Chemical Society
2015
Abstract
In this study, two types of ionic liquids (ILs) based on 1 butyl 3 methylimidazolium [Bmim]+ and butyltrimethylammonium [Btma]+ cations, paired to tetrafluoroborate [BF4], hexafluorophosphate [PF6], dicyanamide [DCA], and bis(trifluoromethylsilfonyl)imide [Tf2N] anions, were chosen as adsorbates to investigate the influence of cation and anion type on the adsorption of ILs on the graphene surface. The adsorption process on the graphene surface (circumcoronene) was studied using M06 2X/cc pVDZ level of theory. Empirical dispersion correction (D3) was also added to the M06 2X functional to investigate the effects of dispersion on the binding energy values. The graphene···IL configurations,...
Low loaded MoS2/Carbon cloth as a highly efficient electrocatalyst for hydrogen evolution reaction
, Article International Journal of Hydrogen Energy ; 2021 ; 03603199 (ISSN) ; Mehdipour, H ; Moshfegh, A. Z ; Sharif University of Technology
Elsevier Ltd
2021
Abstract
Active edge sites of MoS2 nanosheets exhibit promising futures for hydrogen evolution reaction (HER), comparable with remarkable performances of highly cost platinum. However, 3D structures of MoS2 suffer from a lack of high mobility and unexposed active sites which lower the electrocatalytic activity. In this study, we show that there is a balance between increasing the active sites on the one hand and managing the charge transfer to facilitate the reaction on the other hand, and achieving this balance increases the efficiency of the electrocatalyst tremendously. For this purpose, we directly attached exfoliated MoS2 nanosheets onto carbon cloth (CC) substrate as a 3D network of conductive...
Low loaded MoS2/Carbon cloth as a highly efficient electrocatalyst for hydrogen evolution reaction
, Article International Journal of Hydrogen Energy ; Volume 47, Issue 3 , 2022 , Pages 1579-1588 ; 03603199 (ISSN) ; Mehdipour, H ; Moshfegh, A. Z ; Sharif University of Technology
Elsevier Ltd
2022
Abstract
Active edge sites of MoS2 nanosheets exhibit promising futures for hydrogen evolution reaction (HER), comparable with remarkable performances of highly cost platinum. However, 3D structures of MoS2 suffer from a lack of high mobility and unexposed active sites which lower the electrocatalytic activity. In this study, we show that there is a balance between increasing the active sites on the one hand and managing the charge transfer to facilitate the reaction on the other hand, and achieving this balance increases the efficiency of the electrocatalyst tremendously. For this purpose, we directly attached exfoliated MoS2 nanosheets onto carbon cloth (CC) substrate as a 3D network of conductive...
Soluble butyl substituted copper phthalocyanine as alternative hole-transporting material for solution processed perovskite solar cells
, Article Electrochimica Acta ; Volume 212 , 2016 , Pages 929-933 ; 00134686 (ISSN) ; Chen, Q ; Lin, Y. W ; Wang, Y. L ; Nouri, E ; Xu, Z. X ; Lianos, P ; Sharif University of Technology
Elsevier Ltd
Abstract
Copper phthalocyanine can effectively act as alternative small molecule hole transporting material in perovskite solar cells. In order to produce solution processed devices, a soluble copper phtalocyanine has been synthesized by n-butyl substitution and it was compared to commercially available tert-butyl substituted copper phthalocyanine. It was found that the configuration of the butyl chain plays a very important role in film conductivity and in the subsequent efficiency of solar cells, n-bytyl derivative being the most effective hole transporter. Such a result is due to the fact that n-butyl derivative allows better packing of the molecules in the film and stronger π-π interaction
Charge transport properties in nanocomposite photoanodes of DSSCs: Crucial role of electronic structure
, Article EPJ Applied Physics ; Volume 57, Issue 2 , February , 2012 ; 12860042 (ISSN) ; Taghavinia, N ; Iraji Zad, A ; Marandi, M ; Tajabadi, F ; Sharif University of Technology
Abstract
TiO 2 nanorods, TiO 2 nanorod/TiO 2 nanoparticle and TiO 2 nanorod/ZnO nanoparticle composite structures were integrated as photoanodes in backside illuminated dye-sensitized solar cells (DSSCs). Incorporation of TiO 2 nanoparticles into the bare nanorods increased the dye loading and improved the short-circuit current density (J sc) from 2.22 mA/cm 2 to 3.57 mA/cm 2. ZnO nanoparticles electrochemically grown into the TiO 2 nanorod layer could increase the surface area. Nevertheless, this considerably reduced the J sc to 0.57 mA/cm 2 and consequently cell efficiency. Electrochemical impedance spectroscopy (EIS) results showed that ZnO incorporated samples have better effective diffusion...
Friction reduction in grafted carbon nanochannels by applying an electric field
, Article Computational Materials Science ; Volume 213 , 2022 ; 09270256 (ISSN) ; Moosavi, A ; Hannani, S. K ; Sharif University of Technology
Elsevier B.V
2022
Abstract
Water can be pumped in nanochannels by limiting it between the surfaces with different hydrophobicities and exerting a spinning electric field. The asymmetrical hydrophobicity combined with the spinning electric field and the fact that the water molecules have a dipole moment create a situation in which the angular momentum of water molecules is transformed into a linear momentum and the water is pumped into the nanochannel. The hydrophobicity of the surfaces can be manipulated by using nanostructures to reduce friction. In this study, two types of nanostructures have been used which are hierarchical nanostructures and polymer nanostructures made of Poly(N-isopropylacrylamide). The walls of...
Extreme bendability of DNA double helix due to bending asymmetry
, Article Journal of Chemical Physics ; Volume 143, Issue 10 , 2015 ; 00219606 (ISSN) ; Eslami Mossallam, B ; Naderi, S ; Ejtehadi, M. R ; Sharif University of Technology
American Institute of Physics Inc
2015
Abstract
Experimental data of the DNA cyclization (J-factor) at short length scales exceed the theoretical expectation based on the wormlike chain (WLC) model by several orders of magnitude. Here, we propose that asymmetric bending rigidity of the double helix in the groove direction can be responsible for extreme bendability of DNA at short length scales and it also facilitates DNA loop formation at these lengths. To account for the bending asymmetry, we consider the asymmetric elastic rod (AER) model which has been introduced and parametrized in an earlier study [B. Eslami-Mossallam and M. R. Ejtehadi, Phys. Rev. E 80, 011919 (2009)]. Exploiting a coarse grained representation of the DNA molecule...
Influence of quantum effect on deviation from linear isotherm regularity
, Article Scientia Iranica ; Volume 19, Issue 3 , June , 2012 , Pages 555-560 ; 10263098 (ISSN) ; Parsafar, G. A ; Sharif University of Technology
2012
Abstract
A general regularity was found based on an effective pair potential of Lennard-Jones LJ (12, 6), for both dense, nonmetallic and nonionic fluids and solids according to which (Z-1) v2 linearly varies with respect to ρ2 for each isotherm, and this equation of state (EoS I) is known as LIR. However, despite the fact that Ne is a simple spherical species, unexpectedly, its solid and liquid phases both show a significant deviation from EoS I. In this work, we have investigated the accuracy of the EoS I for other systems, including quantum light molecules, such as D 2, H 2 and He, in both fluid and solid states at different temperatures. Like Ne, we have noticed that these systems do not well...