Sharif Digital Repository

Introduction: Antimicrobial peptides are potential therapeutics as anti-bacteria, anti-viruses, anti-fungi, or anticancers. However, they suffer from a short half-life and drug resistance which limit their long-term clinical usage. Methods: Herein, we captured the encapsulation of antimicrobial peptide HA-FD-13 into boron nitride nanotube (BNNT) (20,20) and its release due to subsequent insertion of BNNT (14,14) with molecular dynamics simulation. Results: The peptide-BNNT (20,20) van der Waals (vdW) interaction energy decreased to −270 kcal·mol−1 at the end of the simulation (15 ns). However, during the period of 0.2–1.8 ns, when half of the peptide was inside the nanotube, the... 

This article presents the variation of structural, electronic, thermal and optical properties of a halide perovskite CsYbBr3with increasing pressure, employing density functional theory. The pressure effect was determined in range of 0-15 GPa. In which stability of CsYbBr3remains valid, as, verified from negative values of enthalpy of formation and phonon dispersion curves. A significant change was observed in lattice constant, bond lengths, bulk modulus and its pressure derivative, volume and ground state energy, with increasing pressure. The calculated electronic properties presented CsYbBr3as a semiconductor with direct band gap of 3.61 eV. However, pressure rise shift the Yb-d states... 

Ethylenediamine-functionalized Zr-based metal-organic framework (MOF, UiO-66-EDA) was prepared via Michael addition reaction to investigate its potential for adsorption of heavy metal ions from water. Specifically, the influence of agitation time, solution pH, the dosage of the adsorbent, initial metal ion concentration, temperature, and coexistence of other metal ions was investigated on the removal efficiency of UiO-66-EDA towards Pb(II), Cd(II), and Cu(II) metal ions. The pseudo-second-order kinetic model governed the adsorption of these ions onto the UiO-66-EDA. Langmuir isotherm model matched the experimental isotherm of adsorption with a maximum adsorption capacity of 243.90, 217.39,... 

Ethylenediamine-functionalized Zr-based metal-organic framework (MOF, UiO-66-EDA) was prepared via Michael addition reaction to investigate its potential for adsorption of heavy metal ions from water. Specifically, the influence of agitation time, solution pH, the dosage of the adsorbent, initial metal ion concentration, temperature, and coexistence of other metal ions was investigated on the removal efficiency of UiO-66-EDA towards Pb(II), Cd(II), and Cu(II) metal ions. The pseudo-second-order kinetic model governed the adsorption of these ions onto the UiO-66-EDA. Langmuir isotherm model matched the experimental isotherm of adsorption with a maximum adsorption capacity of 243.90, 217.39,... 

In this research, UiO-66 and its composite nanoparticles with thermally oxidized nanodiamond (OND) were synthesized via a simple solvothermal method and utilized as solid adsorbent for the removal of anionic methyl red (MR) dye and cationic malachite green (MG) dye from contaminated water. The synthesized adsorbents were analyzed by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), thermogravimetric analysis (TGA), N2 adsorption–desorption, and zeta potential analyzer. The influences of various factors such as initial concentrations of the dyes, adsorption process time, solution pH, solution temperature and ionic... 

In this paper, a comprehensive three-dimensional model of photovoltaic thermal system integrated with phase change material (PVT/PCM) is developed and simulated. The effect of some key parameters using parametric analysis on performance of PVT/PCM system with water as working fluid is investigated. Parameters considered in this study include the properties of PCM (i.e. melting temperature, enthalpy of fusion and thermal conductivity), solar radiation and mass flow rate. The parametric analysis ranges are selected according to the properties of the most of available PCMs on the market, which shows the practical application of the numerical research. Furthermore, a three-dimensional model of... 

In this paper, a conceptual study and quantification of using a thermophotovoltaic system (TPV) to convert incident radiation on furnace panels to electrical energy is presented. In typical electric arc furnaces (EAF), a considerable amount of energy is wasted during the melting process, that is, steel enthalpy, off-gas extraction, vessel cooling, slag enthalpy, and others. Although a remarkable share of the energy is wasted in circulating water, the contained exergy is simply too low to be considered for heat recovery (under 0.5% of input exergy) in comparison to energy content of the extracted gasses and slag. In the performed study, a TPV power output is calculated as a function of arc... 

Anticancer character of gold cluster has been indicated through its free radical scavenging properties. This is in contrast to its free radical promoting ability suggested by other workers. Here, we address this controversy by probing the stabilizing effects of Au3 cluster on RO• vs its impacts on RO–H bond dissociation enthalpy, at B3LYP/ LACVP+* level (R═H, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). In the presence of Au3 cluster, bond dissociation enthalpy of O–H bond and the spin density at the RO• oxygen are reduced dramatically. These are clear evidences for both the Au3 facilitation of the RO–H bond breakage and its scavenging of RO• radical. Since O–Au... 

In this study, AgxNi100-x, and CoxNi100-x (x = 0, 20, 40, 60, 80, and 100) bimetallic nanoparticles were successfully decorated on the surface of CeO2 nanorods derived from Ce-metal organic frameworks (Ce-MOF). The as-synthesized products were characterized using different techniques including XRD, FE-SEM, EDX, TEM, ICP, and BET. The as-prepared nanocomposites showed remarkable catalytic activity towards the reduction of organic pollutants such as 4-nitrophenol (4-NP), and rhodamine-B dye (RhB) by NaBH4 solution, with high stability and reusability for five consecutive cycles. The obtained results indicated that among these nanocomposites, Ag80Ni20@CeO2, and Co60Ni40@CeO2 exhibited the best... 

Anticancer character of gold cluster has been indicated through its free radical scavenging properties. This is in contrast to its free radical promoting ability suggested by other workers. Here, we address this controversy by probing the stabilizing effects of Au3 cluster on RO• vs its impacts on RO-H bond dissociation enthalpy, at B3LYP/ LACVP+* level (RH, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). In the presence of Au3 cluster, bond dissociation enthalpy of O-H bond and the spin density at the RO• oxygen are reduced dramatically. These are clear evidences for both the Au3 facilitation of the RO-H bond breakage and its scavenging of RO• radical. Since O-Au anchoring... 

Engines that extract energy from low-grade heat sources, e.g., from other processes, have received considerable attention recently. The use of Fluidyne, which is a liquid piston Stirling engine, is quite popular. Herein, we explore the use of liquid-to-vapor phase change in a Fluidyne. This provides two considerable differentiators; (1) exploitation of very low temperature difference ΔT≈30 K, and (2) relatively low temperature ΔT≈330 K heat sources, for producing mechanical work, and thus electrical energy. The influence of three operating parameters, i.e., input heat flux, working fluid, and filling ratio, on the performance of the engine was characterized. Their optimum values, which yield... 

In this study, a new magnetic nanocomposite was synthesized via radical polymerization of methyl acrylate onto modified magnetic nanoparticles followed by the functionalization of the methyl ester groups with ethylenediamine and sodium chloroacetate. The generated magnetic nanocomposite was characterized by FT-IR, TEM, SEM, TGA, VSM, XRD and elemental analysis. Its key role as an adsorbent for the removal of typical cationic dyes, methyl violet and malachite green was investigated in terms of pH, contact time and initial dye concentration. The resulted adsorbent displays excellent adsorption capacities for cationic dyes which are more effective than most of the adsorbents reported so far.... 

A computational approach to predict the main binding modes of two adrenalin derivatives, arachidonoyl adrenalin (AA-AD) and arachidonoyl noradrenalin (AA-NOR) with the β-lactoglubuline (BLG) as a nano-milk protein carrier is presented and assessed by comparison to the UV-Vis absorption spectroscopic data using chemometric analysis. Analysis of the spectral data matrices by using the multivariate curve resolution-alternating least squares (MCR-ALS) algorithm led to the pure concentration calculation and spectral profiles resolution of the chemical constituents and the apparent equilibrium constants computation. The negative values of entropy and enthalpy changes for both compound indicated... 

The effects of incorporating the ester functional group (-C=OO-) into the side chain of the 1-alkyl-3-methylimidazolium cation ([C1COOCnC1im]+, n = 1, 2, 4) paired with [Br]-, [NO3]-, [BF4]-, [PF6]-, [TfO]-, and [Tf2N]- anions on the various thermodynamic properties and interaction energies of these biodegradable ionic liquids (ILs) were investigated by means of molecular dynamics (MD) simulations combined with ab initio calculations in the temperature range of 298-550 K. Excluding the simulated density, the highest values of the volumetric properties such as molar volume, isobaric expansion coefficient, and isothermal compressibility coefficient can be attributed to the largest cation... 

The interaction of [60]fullerene with a series of 15-19-membered macrocycles containing an O 2N 2-donor set has been investigated by UV-visible spectroscopy. The formation constants arising from the complexation of [60]fullerene with these azacrown macrocycles, having various ring size, were determined in CHCl 3 media applying Benesi-Hildebrand equation. The stoichiometry has been found by the Job method in each case. The thermodynamic parameters, for example, formation enthalpies (δH o) and entropies (δS o), for these complexation were also determined. Experimentally, it was found that macroring size of the azacrown has a prominent effect on azacrown complexation with [60]fullerene in terms... 

Quantitative structure-properties relationship (QSPR) has been applied to modelling and predicting the gas to acetone and gas to acetonitrile solvation enthalpies (ΔH Solv) of organic compounds using partial least squares (PLS), artificial neural network (ANN) and support vector machine (SVM) techniques. Two different datasets were assessed. The first one contained a set of gas to acetone enthalpy of solvation data of 68 different organic compounds while the second one included a total of 69 experimental data points for the enthalpy of solvation in acetonitrile. Genetic algorithm (GA) was used to search the descriptor space and select the descriptors responsible for property. After the... 

In this study, the quantitative structure-property relationship method is applied to predict the enthalpy of fusion of pure chemical compounds at their normal melting point. A genetic algorithm-based multivariate linear regression is used to select the most statistically effective molecular descriptors for evaluating this property. To propose a comprehensive and predictive model, 3,846 pure chemical compounds are investigated. The root mean square of error and the average absolute deviation of the model are equal to 2.57 kJ/mol and 9.7%  

An analytical model is proposed to study the effect of particle size on melting enthalpy and entropy of metallic nanoparticles (NPs). The Mott's and Regel's equations for melting entropy in the combination of core average coordination number (CAC) and surface average coordination number (SAC) of freestanding NPs are considered. Clusters of icosahedral (IC), body centered cubic (BCC), and body centered tetragonal (BCT) structure without any vacancies and defects are modeled. Using the variable coordination number made this model to be in good agreement with experimental and molecular dynamic (MD) results of different crystal structures. The model predicts melting entropy and enthalpy of... 

The artificial neural network-group contribution (ANN-GC) method is applied to estimate the standard enthalpy of combustion of pure chemical compounds. A total of 4590 pure compounds from various chemical families are investigated to propose a comprehensive and predictive model. The obtained results show the squared correlation coefficient (R 2) of 0.999 99, root mean square error of 12.57 kJ/mol, and average absolute deviation lower than 0.16% for the estimated properties from existing experimental values  

Charge-transfer (CT) complexes formed from the reactions of 4-nitropyrocatechol (4-nCat) as an electron acceptor with four amino alcohols: 2-aminoethanol, 1-amino-2-propanol, 4-aminobutanol and N-(2-hydroxyethyl)-1,3-diaminopropane (NHEDAP) as electron donors, have been studied spectrophotometrically in H2O and H2O/EtOH at 20, 25, 30, 35 and 40 °C. The calculated values of the oscillator strength and transition moment confirm the formation of CT-complexes. The thermodynamic and spectroscopic parameters were also evaluated for the formation of CT-complexes. The equilibrium constants ranged from 9.00 to 2.20 l mol-1 (M-1). These interactions are exothermic and have relatively large standard...