Sharif Digital Repository

Perovskite solar cells fabrication process need inert or low humidity atmospheres. While highly efficient perovskite solar cells to overcome the photovoltaic marketing should be achieved stability at any environmental conditions. At high humidity, water molecules react with the perovskite layer and increase the degradation rate, leading to a drastic decrease in device performance and perovskite crystallinity. In this work, the effect of environmental humidity on photophysical parameters of wide bandgap, (WBG) perovskite layer and solar cells stability is systematically investigated and tBP is proposed as an additive in perovskite precursor to increase the moisture resistance and improve the... 

Density functional theory method and B3LYP/6-311++G(d,p) level of theory were used to determine the acidity of α-carbon in the hydroxyl derivatives of beta diketones in the gas phase. An investigation of acidity strength in the gas phase indicates that α-carbon of hydroxyl derivatives of beta diketones become stronger acids than the α-carbon of beta diketone itself as their conjugate bases gain more stability via both enolate and hydrogen bond formation. Natural bond orbital and quantum theory of atoms in molecules analyses also confirm the role of hydrogen bond interactions on increasing the acidity of α-carbon of hydroxyl derivatives of beta diketones. © 2020 John Wiley & Sons, Ltd  

Density functional theory method and B3LYP/6-311++G(d,p) level of theory were used to determine the acidity of α-carbon in the hydroxyl derivatives of beta diketones in the gas phase. An investigation of acidity strength in the gas phase indicates that α-carbon of hydroxyl derivatives of beta diketones become stronger acids than the α-carbon of beta diketone itself as their conjugate bases gain more stability via both enolate and hydrogen bond formation. Natural bond orbital and quantum theory of atoms in molecules analyses also confirm the role of hydrogen bond interactions on increasing the acidity of α-carbon of hydroxyl derivatives of beta diketones. © 2020 John Wiley & Sons, Ltd  

In this paper, we have studied the motion of buckminsterfullerene (C60) on a gold surface by analyzing its potential energy and using classical molecular dynamics method. The results can be employed to investigate the motion of C60-based nanocars which have been made in recent years. For this purpose, we have studied the translational and rotational motions of C60 molecule independently. First, we have calculated the potential energy of a C60 molecule on a gold surface in different orientations and positions and employed this data to predict fullerene motion by examining its potential energy. Then we have simulated the motion of C60 at... 

Developments of sensitive, rapid, and cheap systems for identification of a wide range of biomolecules have been recognized as a critical need in the biology field. Here, we introduce a simple colorimetric sensor array for detection of biological thiols, based on aggregation of three types of surface engineered gold nanoparticles (AuNPs). The low-molecular-weight biological thiols show high affinity to the surface of AuNPs; this causes replacement of AuNPs' shells with thiol containing target molecules leading to the aggregation of the AuNPs through intermolecular electrostatic interaction or hydrogen-bonding. As a result of the predetermined aggregation, color and UV-vis spectra of AuNPs... 

A gas-phase heterogeneous kinetics is described over perovskite with formula La0.6Sr0.4Co0.8Fe0.2O3-δ (LSCF) for the oxidative coupling of methane under differential conversion conditions in a microcatalytic fixed-bed reactor. The ethane (C2H6) and carbon oxides (COX) formation and methane conversion rates were obtained as a function of methane and oxygen partial pressure under experimental conditions of: 0.20 < PC H4 < 0.82 atm, 0.04 < PO2 < 0.15 atm, and 1073 < T < 1173 K. The different kinetic models were examined and two Eley-Rideal mechanisms (a and b) were successfully performed to fit the experimental data into the theoretical relations from which two mechanisms having a first step of... 

In the present work, the interaction of hydrogen molecules with defective graphene structures doped by transition metal (TM) atoms is investigated by using first principles density functional theory (DFT). Defective graphene structures include Stone-Wales (SW), 585 and 555-777 and transition metals include early TMs, i.e. scandium (Sc), titanium (Ti) and vanadium (V). It is found that in comparison with the pristine graphene, presence of defects significantly enhances the metal binding. Among three defects, 585 divacancy leads to the strongest binding between graphene and metal. Hydrogen adsorption is then evaluated by sequential addition of hydrogen molecules to the system. The results... 

A mixture of the platinum(0) complex [Pt(PtBu3)2] and tetrakis(acetonitrile)copper(i) hexafluorophosphate in acetone activated a water molecule and gave the hydride platinum(ii) complex [PtH(CH3CN)(PtBu3)2]PF6, 1, and the hydroxide Cu(i) species. The crystal structure of complex 1 was determined by X-ray crystallography, indicating a distorted square planar geometry around the platinum center. Although three possible mechanisms are proposed for this transformation, monitoring of the reaction using NMR spectroscopy at low temperature reveals that a cooperative pathway involving formation of a Pt0-CuI dative bond complex is the most probable pathway. The hydride platinum complex 1 is stable in... 

The nature of molecular transmitter imposes some limitations on the molecule production process and its storage. As the molecules act the role of the information carriers, the limitations affect the transmission process and the system performance considerably. In this paper, we focus on the transmitter's limitations, in particular, the limited molecule production rate and the finite storage capacity. We consider a time-slotted communication where the transmitter opens its outlets and releases the stored molecules for a specific time duration to send bit '1' and remains silent to send bit '0'. By changing the Release Duration (RD), we propose an adaptive RD modulation. The objective is to... 

In this paper, a simple memory limited transmitter for molecular communication is proposed, in which information is encoded in the emission rate of the molecules. Taking advantage of memory, the proposed transmitter reduces the ISI problem by properly adjusting its emission rate, which can be interpreted as water-filling on the expected interference. The error probability of the proposed scheme is derived and the result is compared with the error probability of the optimal transmitter obtained by dynamic programming methods. Furthermore, for the special case of channel with one symbol memory, a tight lower bound on error probability is derived. Numerical results show that the performance of... 

There is an eminent interest to improve the photoactivity of TiO 2 nanostructures via doping with midband gap donors or acceptors to achieve a high solar absorption. In the present work, Cr- and V-doped TiO 2 nanoparticles were prepared via a facile chemical vapor synthesis method. The effect of the transition metals (TM) on the solar light activity of the semiconductor nanoparticles as photocatalyst was examined by degradation of methylene blue and acid red 27. Induced coupled plasma and X-ray photoelectron spectroscopy analyses indicated high efficiency of the doping process in the hot wall reactor without surface covering of the TiO 2 nanoparticles by the dopants. Diffuse reflectance... 

The influence of the addition of the nonionic surfactants C12DMPO, C14DMPO, C10OH, and C10EO5 at concentrations between 10-5 and 10-1 mmol/L to solutions of β-casein (BCS) and β-lactoglobulin (BLG) at a fixed concentration of 10-5 mmol/L on the dilational surface rheology is studied. A maximum in the viscoelasticity modulus |E| occurs at very low surfactant concentrations (10-4 to 10-3 mmol/L) for mixtures of BCS with C12DMPO and C14DMPO and for mixtures of BLG with C10EO5, while for mixture of BCS with C10EO5 the value of |E| only slightly increased. The |E| values... 

A temperature-induced degenerate p-type graphene nanopore/reduced graphene oxide (GNP/rGO) heterojunction-based nanodevice was prepared and studied for the first time, showing a robust negative differential resistance (NDR) feature. In this regard, cellulose-based perforated graphene foams (PGFs), containing numerous nanopores (with an average size of ∼2 nm surrounded by nearly six-layer rGO walls) were synthesized using bagasse as a green starting material. The PGFs with an essential p-type semiconducting property showed a band gap energy of ∼1.8 eV. The observed two-terminal NDR peak could present stable and reversible features at high temperatures of 586-592 K. It was demonstrated that... 

A cost-effective design of reusable enzyme-functionalized particles with better catalytic activity is of great scientific interest due to their applications in a wide range of catalytic reactions in several industrial processes. In this work, a systematic approach for preparing amine-functionalized magnetic nanocomposite particles through the surface modification of core/shell type Fe3O4 cluster@SiO2 particles by the small molecules of 3-(2-aminoethyl)aminopropyltrimethoxysilane (AAS) or the large molecules of polyethyleneimine (PEI) with two different molecular weights, as the support materials for enzyme immobilization, has been demonstrated. The functional... 

Various thermodynamic and structural properties of amino acid ionic liquids (AAILs), comprising 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C 2 OHmim] + ) cation mixed with Glycinate [Gly], Serinate [Ser], Alaninate [Ala], and Prolinate [Pro] AA anions are explored using molecular dynamic (MD) simulations and quantum theory of atoms in molecules (QTAIM) analysis. In general, the simulated thermodynamic results are in good agreement with the reported experimental data. Structural dependence of vdW- and electrostatic energies of AAILs is [Pro] > [Ala] > [Ser] > [Gly] and [Gly] > [Ala] > [Pro] > [Ser], respectively. The similar trend of electrostatic energies is found for their interaction... 

Wax precipitation may occur in production or transportation of crude oil form field which is a serious problem in petroleum industry. Flow assurance issues concerning wax precipitation make it necessary to develop a precise thermodynamic model to predict the wax appearance temperature and amount of precipitation at different conditions. In this work a new procedure has been proposed to characterize crude oil based on the SARA test considering the wax and asphaltene as single pseudo components. Two scenarios have been investigated for the survey of the crude oil characterization, with and without asphaltene pseudo component. Also, in this work, the Perturbed Chain form of the Statistical... 

The nature of molecular transmitter imposes some limitations on the molecule production process and its storage. As these molecules act the role of the information carriers, their limitation affect the transmission process and the system performance considerably. In this paper, we focus on these limitations at the transmitter, the limited production rate and finite storage capacity. We consider a time-slotted communication where the transmitter opens its outlet and releases the stored molecules for a time duration to send bit '1' and remains silent to send bit '0'. By changing the duration molecules are released, we propose an adaptive pulse-width modulation. The objective is to find the... 

High Density Lipoprotein (HDL) is a lipid-protein complex responsible for transporting cholesterol and triglyceride molecules, as these compounds are unable to dissolve in aqueous environments such as a bloodstream. Among the most well-known possible structures, the belt-like structure is the most common shape proposed for this vital bimolecular complex. In this structure, the protein scaffold encompasses the lipid bilayer and a planar circular structure is formed. Several HDL simulations with embedded components in the lipid section were performed. Here, we applied a series of molecular dynamic simulations using the MARTINI coarse grain force field to investigate an HDL model, with pores of... 

In this work, we used λ-DNA to produce metallic DNA samples and we investigated the stabilization time of their impedances. This is in order to show that the DNA molecules can possibly be utilized as a frame for assembling the nanocircuits and as an electronic element as well, in nanoelectric devices. It has been shown that metallic DNA has lower stabilization time than natural DNA. As expected, it is shown that making the bundled DNA oriented, impacts their impedance stabilization. In order to find the characteristic impedance of the DNA molecules under direct current, we designed and made patterned electrodes to make electrical connections between the DNAs and the used current source. The... 

Molecular dynamics simulation was applied in this study to scrutinize the interfacial properties of water nano-film confined between calcite mineral and hydrocarbon layer, as two intrinsically different media. Such system resembles the environment experienced by water molecules in the pore spaces of underground carbonate reservoirs. The interplay between water film and confining phases, oil and mineral, strongly influences hydrocarbon production process; however, there is a lack of detailed understanding of the involved interactions. MD simulations indicate development of several layers with different water densities in the confined brine. Water molecules form well-ordered structure in three...