Sharif Digital Repository

Using Helmholtz's decomposition theorem, the laws of balance of linear and angular momenta are restated as surface integrals over the closed surface of an arbitrary subregion in a continuum. Newton's law of action and reaction and Cauchy's theorem for stress and couple-stress are proved as corollaries of these surface balance laws. © Sharif University of Technology  

In this paper, general relations between two different stress tensors Tf and Tg, respectively conjugate to strain measure tensors f(U) and g(U) are found. The strain class f(U) is based on the right stretch tensor U which includes the Seth-Hill strain tensors. The method is based on the definition of energy conjugacy and Hill's principal axis method. The relations are derived for the cases of distinct as well as coalescent principal stretches. As a special case, conjugate stresses of the Seth-Hill strain measures are then more investigated in their general form. The relations are first obtained in the principal axes of the tensor U. Then they are used to obtain basis free tensorial equations... 

The solubility of carbon dioxide in a series of 1-(2-hydroxyethyl)-3-methylimidazolium ([hemim]+) based ionic liquids (ILs) with different anions, viz. hexafluorophosphate ([PF6]-), trifluoromethanesulfonate ([OTf]-), and bis-(trifluoromethyl)sulfonylimide ([Tf2N]-) at temperatures ranging from 303.15 K to 353.15 K and pressures up to 1.3 MPa were determined. The solubility data were correlated using the Krichevsky-Kasarnovsky equation and Henry's law constants were obtained at different temperatures. Using the solubility data, the partial molar thermodynamic functions of solution such as Gibbs free energy, enthalpy, and entropy were calculated. Comparison showed that the solubility of CO2... 

Molecular dynamics simulation was used to study of mechanical properties of NiTi/Cu bilayer by nanoindentation and tensile testing. A comparison has been made among mechanical properties measured and plastic deformation process at different copper thickness during nanoindnetation and tensile test of the samples. Embedded atom method potentials for describing of inter-Atomic interaction and Nose-Hoover thermostat and barostat are employed in the simulation at 400 K. The results showed that as the copper film thickness decreased, the maximum load and hardness values increased during nanoindetation. Saha and Nix model is used to describe reduced young's modulus behaviour of the bilayer system... 

The solubility of hydrogen sulphide in three ionic liquids, viz. 1-hexyl-3-methylilmidazolium hexafluorophosphate ([hmim][PF6]), 1-hexyl-3-methylimidazolium tetrafluoroborate ([hmim][BF4]), and 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([hmim][Tf2N]), at temperatures ranging from 303.15 K to 343.15 K and pressures up to 1.1 MPa were determined. The solubility values were correlated using the Krichevsky-Kasarnovsky equation and Henry's constants were obtained at different temperatures. Partial molar thermodynamic functions of solvation such as standard Gibbs free energy, enthalpy, and entropy were calculated from the solubility results. Comparison of the values obtained... 

Interfacial tension of both 36 binary and 6 ternary liquid-liquid systems at 298 K, has been predicted through a reliable thermodynamic model. To properly predict interfacial tension, it is necessary to calculate interfacial area of each constituent of the mixtures. For such estimation, two empirical correlations have been proposed for binary mixtures whose one component is water and experimental data have been used to calculate interfacial area of ternary mixtures. The UNIQUAUC Excess Gibbs Free energy model and its parameters have been used to calculate the concentration and activity coefficients in the bulk and interface phases. The overall average deviation of the predicted binary... 

Nematic shells of liquid crystals have been provided in microscales. Defect structures in the shells are very essential in the electro-optical applications of such colloidal objects. We have numerically minimized the free energy of symmetric and asymmetric spherical shells of the nematic liquid crystal. Considering degenerate planar anchoring on the surfaces and isotropic nematic elasticity, a variety of defect structures are observed by controlling or varying the thicknesses of the shell and its degree of asymmetry. In symmetric shells, our calculations show that boojums (bipolar) defects appear in thick shells and tetrahedral (baseball) defects in thin shells. In asymmetric shells, while... 

In this research, an algorithm based on the Q-state Potts model is presented for modeling the austenite to ferrite transformation. In the algorithm, it is possible to exactly track boundary migration of the phase formed during transformation. In the algorithm, effects of changes in chemical free energy, strain free energy and interfacial energies of austenite-austenite, ferrite-ferrite and austenite-ferrite during transformation are considered. From the algorithm, the kinetics of transformation and mean ferrite grain size for different cooling rates are calculated. It is found that there is a good agreement between the calculated and experimental results  

Adsorption and dissociation of NO on RhxCu4-x(x = 0–4) nano clusters were investigated using density functional theory. Adsorption energy, total charge on NO, NO bond length, and NO vibrational frequency for various modes of NO adsorption were analyzed. Adsorption from the nitrogen end of NO on the Rh atom(s) of the clusters are more favored and adsorption energies are in the −1.02 eV to −2.59 eV range. NO binds stronger to Rh-Cu mixed clusters compared to pure Cu4 cluster, so N[sbnd]O bond is significantly weakened upon adsorption on the former. NO binding to more atoms of the clusters results in a corresponding decrease of the N[sbnd]O vibrational frequency. Dissociation of NO was also... 

Molecular dynamics simulations were employed to both estimate the solubility of nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and lidocaine, in supercritical carbon dioxide and understand the underlying molecular-level driving forces. The solubility calculations involve the estimation of the solute's limiting activity coefficient, which may be computed using conventional staged free-energy calculations. For the case of lidocaine, wherein the infinite dilution approximation is not appropriate, we demonstrate how the activity coefficient at finite concentrations may be estimated without additional effort using the dilute solution approximation and how... 

Nanobiotechnology is the application of nanotechnology in nanomedicine. Recently, the use of antimicrobial peptides as a substitute for antibiotics and anticancer drugs has attracted increasing attention. Therefore, the study of the structural behavior of these peptides such as Melittin and their interactions with biocompatible and biodegradable polymers is important. This study was performed to evaluate the critical interactions in the formation of the Melittin-polymers complexes. The aim of the current study was to investigate molecular mechanisms of Melittin encapsulation in biopolymers by molecular dynamics (MD) simulation. The results indicated that the basic residues of Melittin could... 

Nanobiotechnology is the application of nanotechnology in nanomedicine. Recently, the use of antimicrobial peptides as a substitute for antibiotics and anticancer drugs has attracted increasing attention. Therefore, the study of the structural behavior of these peptides such as Melittin and their interactions with biocompatible and biodegradable polymers is important. This study was performed to evaluate the critical interactions in the formation of the Melittin-polymers complexes. The aim of the current study was to investigate molecular mechanisms of Melittin encapsulation in biopolymers by molecular dynamics (MD) simulation. The results indicated that the basic residues of Melittin could... 

In the present study, for the first time, a thermodynamically consistent large deformation theory is developed to model the multi physics problem of axonal swelling which is the hallmark of most of the brain diseases. To this end, the relevant axonal compartments are first explained and the corresponding model parts are introduced. Next, the problem is formulated as an open thermodynamic system and the corresponding constitutive and evolution equations are extracted utilizing the balance laws. Here, a multiplicative decomposition of the deformation gradient is used to capture the active behavior of the axonal actin cortex. Specific free energy functions are given for the model parts to... 

The wetting property of spherical particles in a hexagonal close-packed (HCP) ordering from extended Gibbs free energy (GFE) and Laplace pressure view points is studied. A formalism is proposed to predict the contact angle (θ) of a droplet on the HCP films and penetration angle (α) of the liquid on the spherical particles. Then, the extended Laplace pressure for the layered HCP ordering is calculated and a correlation between the wetting angle, sign of pressure, and pressure gradient is achieved. Our results show that the sign and the slope of pressure are important criteria for determining the wettability state and it is found that the contact angle is independent of the particle radius, as... 

The current study develops a 3D constitutive model for photo-thermal sensitive hydrogels based on free energy decomposition. The hydrogel under study is PNIPAM network with copper chlorophyllin nanoparticle agents attached to the network. The effect of light intensity is considered as a rise in temperature since chlorophyllin nanoparticle agents absorb light irradiation and convert it to heat. Moreover, it is necessary to consider the effect of dissociation of these agents on the hydrogel’s free energy function; therefore, a term is added to the free energy function. After introducing the model, some problems, including the free swelling and uniaxial loading problems, are studied, and the... 

Ionic liquids, which are designable and nonvolatile, have become a hot topic in the field of CO2 separation from industrial gases. In order to utilize the nonvolatile and low heat capacity of ionic liquids, it is necessary to solve the problem of high viscosity of pure ionic liquids. In the present study, ether functionalized pyridinium ion [E1Py]+ with good biodegradability and low viscosity was selected as cation. Ions containing cyano groups were used as anions, such as thiocyanate ion [SCN]-, dicyanamide ion [N(CN)2]-, tricyanomethanide ion [C(CN)3]-. Three ionic liquids with low viscosity were synthesized and characterized by 1HNMR, 13CNMR and FTIR. The physiochemical properties of... 

Free-energy calculations are crucial for investigating biomolecular interactions. However, in theoretical studies, the neglect of electronic polarization can reduce predictive capabilities, specifically for free-energy calculations. To effectively mimick polarization, we explore a Charge Switching (CS) model, aiming to narrow the gap between computational and experimental results. The model requires quantum-level partial charge calculations of the molecule in different environments, combined with atomistic MD simulations. Studying three different anti-cancer drug molecules with three different phospholipid membranes, we show that the method significantly improves agreement with available... 

The Helmholtz free energy of solvation (ΔslvA) of 2-propanol and acetone in supercritical CO2 were calculated by expanded-ensemble method. For both solute molecules, ΔslvA is well represented by the polynomial equation of the third power of density and the density value correspond to the maximum stability decreases with increasing temperature. In all states under study acetone is more stable than 2-propanol. At low densities the solvation of acetone is more exothermic than 2-propanol while at high densities it come with less entropic penalty. The solvent reorganization energy is more favorable in 2-propanol case, although the role of solute-solvent interactions is dominant in both cases. ©... 

In two-phase system, curvature of interface leads to increase of solute concentration in matrix. This effect plays a significant role in solidification, precipitation, nucleation and growth and coarsening. There are number of models and formulas for Gibbs-Thomson effect in binary alloys. In this paper with the help of CALPHAD calculations, new approach for describing this effect in binary and multicomponent systems is proposed. In this generalized method no traditional simplifying assumption are considered and this yield to more accurate result for Gibbs-Thomson phenomenon. This model is compared with previous formulas in some case alloying systems. © 2006 Elsevier B.V. All rights reserved