A modified thermodynamic insight to deliquescence of a void‐containing nanocrystal confirmed by MD simulation

Existence of voids in crystalline structures can affect their physical and chemical properties considerably. When the size of the crystal reaches to nanoscale, experimental determination of its void fraction is difficult. In this work, a molecular dynamics approach is introduced to find equilibrium void fractions of a simple cubic (CsCl) and fcc (KCl) nanocrystals by determination of their deliquescence relative humidity (DRH) for different sizes and void fractions and extrapolation of the results to the bulk limit. To confirm the simulation results, the size dependency of DRH to the nanoparticle size was studied thermodynamically by inclusion of size‐dependent density of water nanodroplet which leads to a simple homographic equation. This method proposes the equilibrium void percents of CsCl and KCl nanoparticles to be 10 and 15%, respectively, which are obtained by extrapolation of the results to the bulk limit. The success of obtained Möbius function was also confirmed by fitting it to experimental data for deliquescence of NaCl nanoparticles which implies the importance of considering density of water nanodroplet as a size dependent quantity. Also, using the mentioned thermodynamic approach, void dependency of deliquescence for the nanoparticles was found to be as a quasi‐linear trend which is compatible with the simulation results. It is noticeable that the approach used this work for determination of equilibrium void fraction is only valid if the utilized force fields are accurate. © 2016 American Institute of Chemical Engineers AIChE J, 62: 4066–4077, 2016     

Electron back-scattered diffraction and nanoindentation analysis of nanostructured Al tubes processed by multipass tubular-channel angular pressing

Microstructural evolution and mechanical properties of nanostructured 1060 aluminum alloy tubes processed by tubular-channel angular pressing (TCAP) process were investigated using electron back-scattered diffraction (EBSD), transmission electron microscopy (TEM) and nanoindentation analyzes. EBSD scans revealed a homogeneous ultrafine grained microstructure after the third passes of the TCAP process. Apart from that the mean grain sizes of the TCAP processed tubes were refined to 566 nm, 500 nm and 480 nm respectively after the first, second and third passes. The results showed that after the three TCAP passes, the grain boundaries with a high angle comprised 78% of all the boundaries. This is in comparison to the first pass processed sample that includes approximately 20% HAGBs. The TEM inspection afforded an appreciation of the role of very low-angle misorientation boundaries in the process of refining microstructure. Nanoindentation results showed that hardness was the smallest form of an unprocessed sample while the largest form of the processed sample after the three passes of TCAP indicated the highest resistant of the material. In addition, the module of elasticity of the TCAP processed samples was greater from that of the unprocessed sample.     

The conditional mean spectra by disaggregating the eta spectral shape indicator

Conditional spectra are a recent development in this field, which utilizes the advantages of spectral shape indicators, for example, epsilon and eta. The application of an eta indicator in conditional spectra calculations depends mainly on calculating the peak ground velocity epsilon, data about which are not readily available in the current literature. This issue has been solved by linear regression between the conventional epsilon and the peak ground velocity epsilon. However, not enough attention has been paid in the literature to the disaggregation of the eta indicator. For this reason, the disaggregation of seismic hazard based on the use of an eta indicator has been investigated in this paper, based on a simplified linear seismic source. The obtained results were compared with the available approach in the literature, which shows that this refinement has a meaningful effect on the conditional spectra specifically in the short period range. Furthermore, eta‐based conditional spectra are used at different hazard levels to select ground‐motion records. A three‐storeyed building is then analysed, and the corresponding annual probability of failure is calculated based on the full dataset as well as on the records, which were selected based on conditional spectra.     

Geometrical and structural setting of landslide dams of the Central Alborz: a link between earthquakes and landslide damming

Bulletin of Engineering Geology and the Environment - The combination of remote sensing observations, geological field investigations and geomorphological mapping and measurements along with faults...     

Modeling of liquid hydrocarbon products from syngas

International Journal of Coal Science & Technology - The modeling of hydrocarbon selectivity and CO conversion of the Fischer–Tropsch synthesis over Fe–Ni/Al2O3 catalyst by using...     

Future directions in physiochemical modeling of the thermodynamics of polyelectrolyte coacervates

We review theories of polyelectrolyte (PE) coacervation, which is the spontaneous association of oppositely charged units of PEs and phase separation into a polymer-dense phase in aqueous solution. The simplest theories can be divided into “physics-based” and “chemistry-based” approaches. In the former, PEs are treated as charged, long-chain, molecules, defined by charge level, chain length, and chain flexibility, but otherwise lacking chemical identity, with electrostatic interactions driving coacervation. The “chemistry-based” approaches focus on the local interactions between the species for which chemical identity is critical, and describe coacervation as the result of competitive local binding interactions of monomers and salts. In this article, we show how these approaches complement each other by presenting recent approaches that take both physical and chemical effects into account. Finally, we suggest future directions toward producing theories that are made quantitatively predictive by accounting for both long range electrostatic and local chemically specific interactions.     

Synergistic effect of salt ions and water-soluble amphiphilic compounds of acidic crude oil on surface and interfacial tension

This study investigated the effect of solubility of amphiphilic compounds of acidic crude oil in water on the surface and interfacial tension (IFT) with NaCl, MgCl₂, CaCl₂, and Na₂SO₄ salts. Accordingly, distilled water, along with the salts mentioned in zero ionic strength up to 2 mol were put in contact with crude oil to become saturated with amphiphilic compounds. The effects of these compounds were investigated on the properties of contact water by pH, total organic carbon (TOC), FTIR (Fourier transform infrared spectroscopy), water-air surface tension (ST), and water-n-decane IFT tests. The results showed that some of the organic components of crude oil, especially acidic and basic compounds, are present or soluble in water, which have a significant effect on reducing the surface and IFT. The IFT reduction of water-n-decane was greater than the water-air ST system. Also, the observations showed that for both NaCl and Na₂SO₄ salt water, with increasing ionic strength of water, there was an optimum salinity within the range of 0.1-0.25 mol/L for both salts with the amount of surface and IFT minimized at this point. In the other two salts, this point was delayed upon elevation of ionic strength and was observed at high salinity. In this case, divalent cations reduce tension rate compared to monovalent cations. Due to solubility of acidic and basic groups in water, pH of salt water illustrates an acidic trend. Results of the FTIR test confirmed solubility of these compounds as well.     

Evaluation of Fracture Mechanisms in Al-Si Metal Matrix Nanocomposites Produced by Three Methods of Gravity Sand Casting,Squeeze Casting and Compo Casting in Semi-Solid State

Silicon - Magnetic stirring is considered to be the most useful stirring method in semi-solid casting processes which doesn’t have the restrictions of the mechanical stirring. In this...     

Hydrodynamic and heat transfer properties of magnetic fluid in porous medium considering nanoparticle shapes and magnetic field-dependent viscosity

The purpose of this paper is to study the characteristics of the combined convection heat transfer and a micropolar nanofluid flow passing through an impermeable stretching sheet in a porous medium. The nanofluid flow field is affected by a magnetic field perpendicular to the sheet. The dynamic viscosity of the micropolar nanofluid changes under the influence of the magnetic field. The continuity, linear momentum, angular momentum, and energy equations are first simplified using the order of magnitude technique that, along with the applied boundary conditions and the definition of the appropriate parameters, are transferred to the similarity space using the similarity analysis. Then the resulting equations are solved using the Runge–Kutta method.The distinction of the macroscale and microscale flow fields and temperature fields resulting from different nanoparticle shapes was clarified. Increasing the Hartmann number, the vortex viscosity parameter, the magnetic parameter, the nanoparticle volume fraction, and the permeability parameter of the porous media increased the surface friction on the sheet. Increasing the vortex viscosity parameter, the magnetic parameter, and the volume fraction of the nanoparticles increases the Nusselt number.