Phase diagram of a two-dimensional system with anomalous liquid properties

Using Monte Carlo simulation techniques, we calculate the phase diagram for a square-shoulder square-well potential in two dimensions that has been previously shown to exhibit liquid anomalies consistent with a metastable liquid-liquid critical point. We consider the liquid, gas, and five crystal phases, and find that all the melting lines are first order, despite a small range of metastability. One melting line exhibits a temperature maximum, as well as a pressure maximum that implies inverse melting over a small range in pressure.     

Shape-directing role of cetyltrimethylammonium bromide in the preparation of silver nanoparticles

We report a simple chemical reduction method for the synthesis of different colored silver nanoparticles, AgNP, using tyrosine as a reducing agent. Effects of cetyltrimethylammonium bromide, CTAB, and tyrosine concentrations are analyzed by UV-visible measurements and scanning electron microscopy (SEM) to evaluate the mode of AgNP aggregation. The position and shape of the surface resonance plasmon absorption bands strongly depend on the reaction conditions, i.e., [CTAB], [tyrosine], and reaction time. Sub-, post-, and dilution-micellar effects are accountable for the fast and slow nucleation and growth processes. Spectrophotometric measurement also shows that the average size and the polydispersity of AgNP increase with [CTAB] in the solution. CTAB acted as a shape-directing agent.     

A Study on Transreactions of PET/PEN Reactive Blending in a Twin‐Screw Extruder Using an Axial Dispersion Model

Transreactions of PET and PEN melt‐mixed in a twin‐screw extruder are investigated. The extruder is modeled and characterized in the frame of a tubular system of closed type. The kinetic modeling is based on a modified second‐order reversible reaction equation, which allows the dispersion equation to be solved analytically. The analysis shows a good agreement between the model and experiment. The axial dispersion model is employed to predict the extent of transesterification reactions (X) and degree of randomness (RD). ¹H NMR measurements are performed to estimate X and RD. Theoretical and experimental data are in good agreement. The model can thus be exploited to describe the effects of processing parameters, mixing time, mixing temperature, and blend composition on X and RD.

     

Size Control of FePt Nanoparticles Produced by Seed Mediated Growth Process

Monodisperse FePt nanoparticles with average size of 2.4?nm were successfully synthesized via chemical co-reduction of iron acetylacetonate, Fe(acac)₃, and platinum acetylacetonate, Pt(acac)₂, by 1,2-hexadecanediol as a reducing agent and oleic acid and oleyl amine as surfactant. Then using the seed mediated growth process smaller sized FePt nanoparticles are used as seeds for the growth of larger sized FePt particles and there is no specific limitation to achieve upper size range by this method. In this work, we could synthesize FePt nanoparticles up to 4.0?nm. Monodispersity with relatively narrow size distribution and having the same elemental composition with the atomic percentage of Fe _x Pt_100?x (x?=?63) are the main advantages of this method. As-made FePt nanoparticles have the chemical disordered face centered cubic structure with superparamagnetic behavior at room temperature. After annealing these particles become ferromagnetic with high magnetocrystalline anisotropy and their coercivity increases with increasing particle sizes and reaches a maximum value of 5,200?Oe for size of 46.5?nm     

Energetics of anionic surfactant-additive systems at the cloud point

The energetics of clouding in anionic surfactant (SDBS) and tetrabutylammonium bromide system in the presence of additives, such as ureas, amino acids and sugars is reported. The change of standard Gibbs energy of solubilization (ΔG _s ^o) for all of the additives was found to be negative. The values of change of standard enthalpy (ΔH _s ^o) and that of standard entropy (TΔS _s ^o) values were found to depend on the type and chemistry of the additive. The results were explained on the basis including chemistry of additives, their effect on water structure, and solubilization of additives either in the micellar or in aqueous phases.     

Theoretical investigation of half‐metallicity in Co/Ni substituted AlN

Results of Co and Ni substituted AlN in the zinc blende phase are presented. For spin up states, the hybridized N‐2p and Co/Ni‐3d states form the valance bands with a bandgap around the Fermi level for both materials, while in the case of the spin down states, the hybridized states cross the Fermi level and hence show metallic nature. It is found that, Al_0.75Co_0.25N and Al_0.75Ni_0.25N are ferromagnetic materials with magnetic moments of 4 μ_B and 3 μ_B, respectively. The integer magnetic moments and the full spin polarization at the Fermi level make these compounds half‐metallic semiconductors. Furthermore it is also found that the interaction with the N‐2p state splits the 5‐fold degenerate Co/Ni‐3d states into t_2g and e_g states. The t_2g states are located at higher energies than the e_g states caused by the tetrahedral symmetry of these compounds. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Thermodynamic properties of Ga27Si3 cluster using density functional molecular dynamics

Density functional molecular dynamical calculations have been carried out to explore the effect of silicon impurities on thermodynamic properties of Ga(30). We have obtained 500 distinct low energy equilibrium geometries of Ga(27)Si(3) in order to obtain reliable ground state geometry. The specific heat has been calculated using multiple histogram techniques and compared with that of Ga(30). We demonstrate that silicon impurities have a dramatic effect on the thermodynamic properties of the host cluster. In contrast to Ga(30), the specific heat of Ga(27)Si(3) shows a clear melting peak at ≈500 K, changing the character of Ga(30) from a nonmelter to a melter.     

A study of nonlinear Langevin equation involving two fractional orders in different intervals

This paper studies a nonlinear Langevin equation involving two fractional orders α∈(0,1] and β∈(1,2] with three-point boundary conditions. The contraction mapping principle and Krasnoselskii’s fixed point theorem are applied to prove the existence of solutions for the problem. The existence results for a three-point third-order nonlocal boundary value problem of nonlinear ordinary differential equations follow as a special case of our results. Some illustrative examples are also discussed.     

On the accuracy of bore reconstruction from input impedance measurements: application to bassoon crook measurements

The determination of a pipe bore from the measured reflection function is a technique that has reached a certain maturity. However, the measurement of the reflection function in the time domain (pulse reflectometry) requires equipment that is rather difficult to operate. On the other hand, the techniques for measuring the input impedance have reached an unquestionable maturity with respect to measurement setup and to calibration. It is thus likely that impedance measurements might be able to give the same information. By doing simulations, it is first shown that the reflection function deduced from the input impedance gives access to the bore with a precision comparable with that obtained with pulse reflectometry. It is then shown that the accuracy obtained with measurements is of the same order as that obtained from simulations. The technique is then used for the dimensional inspection of bassoon crooks.     

Dynamic characteristics of nanoindentation in Ni:A molecular dynamics simulation study

In this work,three-dimensional molecular dynamics simulation is carried out to elucidate the nanoindentation behaviour of single crystal Ni.The substrate indenter system is modelled using hybrid interatomic potentials including the manybody potential(embedded atom method) and two-body Morse potential.The spherical indenter is chosen,and the simulation is performed for different loading rates from 10 m/s to 200 m/s.Results show that the maximum indentation load and hardness of the system increase with the increase of velocity.The effect of indenter size on the nanoindentation response is also analysed.It is found that the maximum indentation load is higher for the large indenter whereas the hardness is higher for the smaller indenter.Dynamic nanoindentation is carried out to investigate the behaviour of Ni substrate to multiple loading-unloading cycles.It is observed from the results that the increase in the number of loading unloading cycles reduces the maximum load and hardness of the Ni substrate.This is attributed to the decrease in recovery force due to defects and dislocations produced after each indentation cycle.