Sharif Digital Repository

We present in this paper a general analytical solution to the integral equations of liquid state theories (Born-Green-Yvon, hyper-netted-chain, and Percus-Yevick Equations) at low-density limit for potentials with a hard core. For the specific case of the Lennard-Jones potential with a hard core, we have derived an analytical function for the radial distribution function at high temperature and low density. We have noted that this function has two humps which is the characteristic feature of the radial distribution function at low densities. In addition, this function has been used to calculate the third virial coefficient for such a fluid exactly. We see that for the especial case of... 

Synthesis and characterization of metal dithiocarbamate complexes of N 1 ,N 3 -dicinnamylpropane-1,3-diamine, N 1 ,N 4 -dicinnamylbutane-1,4-diamine and N 1 ,N 6 -dicinnamylhexane-1,6-diamine are reported. The ligands are prepared using cinnamaldehyde and primary diamines to provide the corresponding diimines, followed by reduction with NaBH 4 to afford the corresponding secondary diamines. Diamines react with carbon disulfide in basic medium to furnish the corresponding bis(dithiocarbamate) salts, which underwent complexation with metals. The prepared complexes were characterized by IR, 1 H and 13 C NMR, TGA and elemental analyses. Although the dinuclear metal dithiocarbamate macrocyclic... 

In non-linear scales, the matter density distribution is not Gaussian. Consequently, the widely used two-point correlation function is not adequate anymore to capture the matter density field's entire behaviour. Among all statistics beyond correlation functions, the spherical contact (or equivalently void function), and nearest neighbour distribution function seem promising tools to probe matter distribution in non-linear regime. In this work, we use haloes from cosmological N-body simulations, galaxy groups from the volume-limited galaxy group and central galaxies from mock galaxy catalogues, to compare the spherical contact with the nearest neighbour distribution functions. We also... 

In this paper we consider the Bak, Tang, and Wiesenfeld (BTW) sand-pile model with local violation of conservation through annealed and quenched disorder. We have observed that the probability distribution functions of avalanches have two distinct exponents, one of which is associated with the usual BTW model and another one which we propose to belong to a new fixed point; that is, a crossover from the original BTW fixed point to a new fixed point is observed. Through field theoretic calculations, we show that such a perturbation is relevant and takes the system to a new fixed point  

We propose a novel method for analyzing precursory seismic data before an earthquake that treats them as a Markov process and distinguishes the background noise from real fluctuations due to an earthquake. A short time (on the order of several hours) before an earthquake the Markov time scale tM increases sharply, hence providing an alarm for an impending earthquake. To distinguish a false alarm from a reliable one, we compute a second quantity, T1, based on the concept of extended self-similarity of the data. T1 also changes strongly before an earthquake occurs. An alarm is accepted if both tM and T1 indicate it simultaneously. Calibrating the method with the data for one region provides a... 

The joint probability distribution function (PDF) of the height and its gradients is derived for a zero tension d + 1-dimensional Kardar-Parisi-Zliang (KPZ) equation. It is proved that the height's PDF of zero tension KPZ equation shows lack of positivity after a finite time tc. The properties of zero tension KPZ equation and its differences with the case that it possess an infinitesimal surface tension is discussed. Also potential relation between the time scale tc and the singularity time scale tc,v→0 of the KPZ equation with an infinitesimal surface tension is investigated. © 2004 Springer Science+Business Media, Inc  

A new potential function, which can in a simple and reasonable manner represent the molecular interaction of many kinds of hard-core fluids by varying the value of its parameter, is proposed. For prediction of thermodynamic properties of hard-core fluids such as the square-well (SW) and hard core Lennard-Jones (HCLJ), a simple perturbed equation of state (EOS) is derived by using the new potential function along with the Barker-Henderson perturbation theory. This method yields a simple and general analytical expression for each thermodynamic property of such fluids. The most important feature of these expressions is that they have no adjustable parameter and in some regions in which there is... 

The Liouville equation for the distribution function is solved and a series solution for the Wigner distribution function is derived. In this solution, potential is nonlocal so that the distribution function in each point is influenced by the potential of the entire space. By computing the carrier density, an effective classical potential is defined. In a quantum system this effective potential replaces the classical potential. Based on the solution of the Liouville equation a novel set of three-dimensional quantum hydrodynamic equations (QHD) is derived. The form of the resulting QHD equations is similar to the classical hydrodynamic (HD) equations but there are explicit quantum corrections... 

Two new hard-sphere EOS are proposed and tested using the same attractive potential terms used by the SAFT EOS. Generalized expressions for the pair RDF at contact value, the compressibility factor, and the excess chemical potentials have been derived. Extension to mixtures is tested using three mixing rules for multicomponent hard-sphere fluids. The proposed EOS combined with the Santos et al. and the Barrio-Solana mixing rules reproduced the compressibility factors and the excess chemical potentials more accurately than the Boublik-Mansoori-Carnahan-Starling-Leland (BMCSL) EOS. However the pair RDF at contact value had larger deviations than those obtained with the BMCSL EOS. The... 

Diffusion Tensor Imaging (DTI) is a common method for the investigation of brain white matter. In this method, it is assumed that diffusion of water molecules is Gaussian and so, it fails in fiber crossings where this assumption does not hold. High Angular Resolution Diffusion Imaging (HARDI) allows more accurate investigation of microstructures of the brain white matter; it can present fiber crossing in each voxel. HARDI contains complex orientation information of the fibers. Therefore, registration of these images is more complicated than the scalar images. In this paper, we propose a HARDI registration algorithm based on the feature vectors that are extracted from the Orientation... 

Diffusion tensor magnetic resonance imaging (DTMRI) is a non-invasive method for investigating the brain white matter structure. It can be used to evaluate fiber bundles in the brain but in the regions with crossing fibers, it fails. To resolve this problem, high angular resolution diffusion imaging (HARDI) with a large number of diffusion encoding directions is used and for reconstruction, the Q-ball method is applied. In this method, orientation distribution function (ODF) of fibers can be calculated. Mathematical models play a crucial role in the field of ODF. For instance, in registering Q-ball images for applications like group analysis or atlas construction, one needs to interpolate... 

A new Voronoi diagram in Laguerre geometry based on closed-pack non-overlapping circles was proposed. This diagram was used to simulate microstructure of severely deformed materials at different applied strains. Grains size and their fractions were introduced by controlling the size and distribution of nuclei. Edge number distribution and neighboring cells edge number along with area distribution of the simulated Voronoi cells were determined. The edge number distribution was observed to fit gamma distribution more accurately. However, due to high inhomogeneity in the microstructure of the deformed samples at low strains, edge number distribution could not be matched by any distribution... 

The Ensemble Kalman Filter (EnKF) is a Monte Carlo based method to assimilate the measurement data sequentially in time. Although, EnKF has some advantages over the other Kalman based methods to deal with non-linear and/or high dimensional reservoir models, it also suffers from deficiency in estimation of non-Gaussian parameters. In this work, we propose a re-parameterization method to handle non-Gaussian parameters via Ensemble Kalman Filter framework. For this purpose, concept of cumulative distribution function transformation has been used. In addition, the statistics of prior information have been aggregated in the state vector in order to capture the prior uncertainties of non-Gaussian... 

In this study, we consider a capacitated location–multi-allocation–routing problem with population-dependent random travel times. The objective is to find appropriate locations as server locations among the candidate locations, allocate the existing population in each demand node to server locations, and determine the movement path of each member to reach its corresponding server with respect to the simultaneous change of the random travel times so that the expected total transportation time is minimized. In our study, the concept of population-dependent random travel times incurs two issues: (1) consideration of some random factors in computing the travel times and (2) impact of the... 

this research chamber effective length, which is the minimum chamber length required for complete combustion, for a dilute monopropellant spray, constant area, one dimensional and fixed volume engine is analytically predicted. A new evaporation rate in the form of dk +1 relation, instead of d 2 law, is introduced. In case of controlling the vaporization by radiative heat transfer, k is equal to zero, and when molecular processes control the vaporization, k will be equal to unity and in some cases the vaporization data need the value of k greater than one to fit properly to related equation. Development of this approach can be used in design of combustion chambers with optimum length and with... 

Gold (Au) nanoparticles are widely used in diagnosing cancer, imaging, and identification of therapeutic methods due to their particular quantum characteristics. This research presents different types of aqueous models and potentials used in TIP3P, to study the effect of the particle size and density of Au clusters in aquatic environments; so it can be useful to facilitate future investigation of the interaction of proteins with Au nanoparticles. The EAM potential is used to model the structure of gold clusters. It is observed that in the systems with identical gold/water density and different cluster radii, gold particles are distributed in aqueous environment almost identically. Thus, Au... 

Nucleation and growth of condensing droplets on horizontal surfaces are investigated via a 2-D double distribution function thermal lattice Boltzmann method. First, condensation on completely uniform surface is investigated and different mechanisms which cause dropwise and filmwise condensation are studied. The results reveal the presence of cooled vapor layer instability in the condensation on completely smooth surfaces. In the second step, condensation on chemically heterogeneous surfaces is investigated. Moreover, the effect of non-uniformity in the surface temperature is also studied. The results indicate that the vapor layer instability and the nucleation start from the heterogeneities.... 

Diffusion weighted imaging is a non-invasive method for investigation of brain fiber bundles. In diffusion tensor imaging (DTI), the diffusion of water molecules is assumed Gaussian, therefore, it can just show a single fiber direction in a voxel. To overcome this limitation, a number of high angular resolution diffusion imaging methods have been proposed. One of these techniques is Q-ball imaging. Using this method, we can extract orientation distribution function (ODF) that shows the orientations of multiple fibers in a voxel. For extracting the fiber directions, the maxima of the ODFs are conventionally determined. However, the results of this approach are sensitive to noise. To improve... 

While many-body effects in flat-band systems are receiving renewed hot interest in condensed-matter physics for superconducting and topological properties as well as for magnetism, studies have primarily been restricted to multiband systems (with coexisting flat and dispersive bands). Here we focus on one-band systems where a band is "partially flat," comprising flat and dispersive portions in k space to reveal whether intriguing correlation effects can already arise on the simplest possible one-band level. For that, the two-dimensional repulsive Hubbard model is studied for two models having different flat areas in an intermediate-coupling regime with the dynamical mean-field theory... 

In this paper, the pyrrolic nitrogen functional group's presence is investigated in the selective adsorption of CO2. The grand canonical Monte Carlo (GCMC), molecular dynamics (MD), and density functional theory (DFT) were used for this study's goal. GCMC was used to calculate adsorption isotherms, selectivity, and isosteric heats. MD was used to calculate the radial distribution function (RDF) and diffusion. Reactivity parameters, electrostatic potential (ESP), reduced density gradient (RDG), and independent gradient model (IGM) were calculated using DFT. Adsorption isotherms, selectivity, and isosteric heats demonstrated that the NH group caused the selective adsorption of CO2 among CH4,...