Sharif Digital Repository

Flow-mediated dilation measurement in the brachial artery using ultrasound imaging (FMD-US) is a common noninvasive procedure for endothelial function evaluation in the peripheral arteries. As FMD-US is operator-dependent and involves onerous equipment, its use has been mostly confined to research settings. In this paper, we propose to use the more accessible finger photoplethysmogram signal in conjunction with the FMD test (FMD-PPG) as a surrogate method. To this end, a tube-load physiological model of the upper arterial path in the arm is developed. Signals acquired from young and elderly subjects (N=20) are then investigated using model parameter estimation by the genetic algorithm. Our... 

A new hard-core potential model was recently used to calculate thermodynamic properties of some model fluids, including equilibrium properties, such as compressibility factor and internal energy. A Lennard-Jones (LJ) like potential has been used to modify the repulsive part of the potential. The modified potential contains five parameters, namely, R, and HS. The parameter is the tail of the attractive branch whose value changes from zero to one. In this work, we have chosen = 1 to make the potential continuous at separation r = R, where the parameter R is the well width. R lies in the range 1.2 to 2.5, and R = 1.3 was found to be the best value for all real gases studied. The parameter is... 

The interaction energies of 3,5 di-methyl pyridine (A) and 2,4 di-methyl pyridine (B) on the (100) surface of body-centered cubic (bcc) iron were determined via a cluster model and ab initio quantum chemical calculations at density functional theory level. The obtained energies were used to compare the inhibition behavior of these molecules for iron corrosion in hydrochloric acid solution. The iron surface and its adsorption sites (on-top, bridge, hollow) were considered as some clusters taken from two-layered 〈100〉 planes, i.e. Fe1(1), Fe4(2,2), and Fe5(4,1). So, the process for which quantum chemical calculations was carried out consists of adsorption of molecule A (B) on these clusters.... 

Molecular dynamics, MD, simulation of calcite (CaCO3) is selected to compare the p-v-T behaviour of some universal equations of state, UEOS, for the temperature range 100 K ≤ T 800 ≤ K, and pressures up to 3000 kbar. The isothermal sets of p-v-T data generated by simulation were each fitted onto some three- and two-parameter EOSs including Parsafar and Mason (PM), Linear Isotherm Regularity (LIR), Birch-Murnaghan (BM), Shanker, Vinet, Baonza and Modified generalized Lennard-Jones (MGLJ) EOSs. It is found that the MD data satisfactorily fit these UEOS with reasonable precision. Some features for a good UEOS criteria such as temperature dependencies of coefficients, pressure deviation,... 

Non-invasive measurement of flow-mediated dilation (FMD) in the brachial artery for assessing endothelial function is costly and operator-dependent, limiting its application to research cases. In this paper, an approach based on a physiological model between normalized central blood pressure and finger photoplethysmogram is presented. Baseline model parameters are estimated using a genetic algorithm in 30 subjects consisting of ten normal blood pressure (BP), ten high-BP and ten elderly volunteers. Beat-to-beat fitness values after reactive hyperaemia are calculated using baseline (before cuff occlusion) data. Results show that stimulus-induced changes are fairly described with a first order... 

We present in this paper a new method of modifying hard-core potentials to correctly predict the equilibrium and non-equilibrium properties of real fluids at low densities (specifically when ρ ≤ B/C where ρ is density, and B and C are the second and third virial coefficients) only by one set of potential parameters. Because the molecular diameter becomes smaller when temperature increases, we introduced a new expression for the variation of molecular diameter with temperature that incorporates this effect. The temperature dependence of the diameter was used in both Sutherland (ST) and square-well (SW) potential models to modify the second virial coefficient. Then we have shown that the... 

Ab initio quantum chemical calculations at the density functional theory (DFT) level were performed on eight pyridine derivative molecules as corrosion inhibitors for iron in an acidic solution. In this regard, the geometry of the molecules were optimized using the B3LYP/6-31G method first, and then interactions of these optimized structures with the iron atom were explored using the B3LYP/LANL1MB method. Two modes of adsorption were considered, i.e., planar adsorption (P) via the pyridine ring and vertical adsorption (V) through a nitrogen atom. The interaction energy was minimized through the variation of the inhibitor molecule-iron atom distance. These minimum energy values, along with... 

In this study, adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) was investigated by density functional theory. The calculations indicated that N6 cavity surrounded by triazine units is the most probable adsorption site on this surface. The structural optimizations also predicted a planar surface for Cr3+, and Ni2+/g-C3N4 systems while the structure of the surface for other systems indicated a considerable distortion with strong dependency on the cation size. Also, g-C3N4 surface exhibited the high adsorption energies for Cr3+, As3+, and Sb3+ ions in the gas phase. However, formation energies of the metal-aquo complexes of these cations indicated... 

In this work we have applied the Dense System Equation of State (DSEOS) to electrolyte solutions. We have found that this equation of state can predict the density of electrolyte solutions very accurately. It has been tested for different electrolytes solutions at different temperatures and compositions. A hypothetical binary model has been applied to find the dependencies of parameters of this equation of state on solution temperature and composition. Using such a simple model the heat capacity of NaCl solution was calculated for which the absolute percent deviation is less than 2 %. The DSEOS is tested for the following electrolytes: Na2SO4, MgCl2, MgSO4, KCl, NaCl, and NaBr. We found that... 

Based on our present knowledge on SARS-CoV-2 virus, which is collectively summarized in this work, it is shown that water plays a crucial role in stabilizing the virus, in such a way that its viability may reduce from a few days to a few seconds in the absence of water layer. Water not only provides a protective shell for the virus in which it is enveloped, but enhances its binding with the human cell. Therefore, one may conclude that the dehydration of the hydrated virus makes it much more vulnerable, due to the fact that if it is exposed to many chemicals it will be deactivated; even by particles in air, such as ozone, singlet oxygen and pollutants. Thermodynamically, the dehydration may... 

Based on our present knowledge on SARS-CoV-2 virus, which is collectively summarized in this work, it is shown that water plays a crucial role in stabilizing the virus, in such a way that its viability may reduce from a few days to a few seconds in the absence of water layer. Water not only provides a protective shell for the virus in which it is enveloped, but enhances its binding with the human cell. Therefore, one may conclude that the dehydration of the hydrated virus makes it much more vulnerable, due to the fact that if it is exposed to many chemicals it will be deactivated; even by particles in air, such as ozone, singlet oxygen and pollutants. Thermodynamically, the dehydration may... 

In this work, we consider each normal alkane as a hypothetical mixture of methyl and methylene groups, in which the interaction potential of each pair is assumed to be the average effective pair potential. Then, the LIR equation of state (EOS) is extended for such a hypothetical mixture. Also, three basic compounds, namely, propane, n-butane and cyclohexane, are used to obtain the contribution of each carbonic group in the EOS parameters. Using the calculated EOS parameters along with the modified EOS, the density of n-alkanes and their mixtures at different pressures and temperatures are calculated. The average percentage error in density is found to be less than 1.5% for both the pure... 

The molecular behavior of some benzimidazole (C7H 6N2) derivatives as corrosion inhibitors ojiron in hydrochloric acid (HCl) solution was investigated quantum electrochemically via the inhibitors' chemical potential (μ), molecular softness (σ), and the extent of charge transfer from the inhibitor to the metal (ΔN). These quantities were obtained from density functional theory (DFT) calculations for three models, i.e., isolated inhibitors (in vacua), inhibitors in solution, and, finally, inhibitors in electrical double layer (EDL). In these models, the effects of solvent, substrate, and electric field were considered using a polarized continuum model, iron Fe13(9,4) cluster, and a... 

In this work, a new method based on the modified Enskog theory (MET) is presented for calculation of transport properties at high densities (ρ > ρc). The main limitation of using the MET is lack of experimental data for co-volume, b0. We have substituted b0 from hard sphere (HS) theory and zero density transport properties from the kinetic theory of gases for HS in the MET expression, because of the fact that dense fluids behave more and less like a HS fluid. As a result, a simple linear expression for the self diffusion (D) and quadratic expressions for viscosity (η) and thermal conductivity (λ) coefficients have been obtained in terms of Y at high densities (ρ > ρc), where Y = (T (∂ p / ∂... 

Recently, a new potential model has been proposed for the intermolecular interactions of model pure fluids and it was shown that the derived Equation Of State (EOS), based on this potential, can properly predict the thermodynamic properties of these.fluids. In addition to simplicity and, to some extent, the realistic form, this potential has a parameter (α) which controls the range of the attraction tail. In the first part of this study, the proposed potential and derived EOS are extended to binary mixtures of model fluids. In a similar manner to that of the pure fluids, the results obtained are consistent with the data available from simulation studies. In the second part, after... 

Different equations of state (EOSs) have been used to obtain analytical expressions for the ideal curves, namely, the Joule-Thomson inversion curve (JTIC), Boyle curve (BC), and Joule inversion curve (JIC). The selected EOSs are the Redlich-Kwong (RK), Soave-Redlich-Kwong (SRK), Deiters, linear isotherm regularity (LIR), modified LIR (MLIR), dense system equation of state (DSEOS), and van der Waals (vdW). Analytical expressions have been obtained for the JTIC and BC only by using the LIR, MLIR, and vdW equations of state. The expression obtained using the LIR is the simplest. The experimental data for the JTIC and the calculated points from the empirical EOSs for the BC are well fitted into... 

An analytical expression for the fugacity coefficient of supercritical fluids has been derived from the equation of state. Here, the equation of state known as the linear isotherm regularity, LIR, is used to obtain this expression. We have inverted the LIR equation of state to obtain an appropriate expression for fugacity calculation. The inverted LIR (ILIR) works well at high pressures; but at high temperatures, Tr = T/Tc ≥2, ILIR is valid for the entire pressure range. ILIR is valid over a wide temperature range. Unlike LIR, ILIR is also valid at temperatures above twice the Boyle temperature. Like LIR, the inverted equation is a general equation of state which is valid for all types of...