Effect of correlation on energy of solids

In the present paper we make an attempt to model the lattice energy with the lattice constants through the first-principles calculations. This formalism is designed particularly for application with the self-consistent pseudopotential (PP) method within the density functional (DF) framework and includes exchange and correlation effects. Applying the above formalism we have calculated the lattice energy and correlation energy for a number of solids belonging to groups I–VII and II–VI of the periodic table. The convergence of our results is in the favour of used PP. These results will be helpful in determining various structural and elastic properties of these solids and in the generation of equation of state.     

In situ Synthesis of Metal Nanoparticle Embedded Free Standing Multifunctional PDMS Films

We demonstrate a simple one‐step method for synthesizing noble metal nanoparticle embedded free standing polydimethylsiloxane (PDMS) composite films. The process involves preparing a homogenous mixture of metal salt (silver, gold and platinum), silicone elastomer and the curing agent (hardener) followed by curing. During the curing process, the hardener crosslinks the elastomer and simultaneously reduces the metal salt to form nanoparticles. This in situ method avoids the use of any external reducing agent/stabilizing agent and leads to a uniform distribution of nanoparticles in the PDMS matrix. The films were characterized using UV‐Vis spectroscopy, transmission electron microscopy and X‐ray photoemission spectroscopy. The nanoparticle‐PDMS films have a higher Young's modulus than pure PDMS films and also show enhanced antibacterial properties. The metal nanoparticle‐PDMS films could be used for a number of applications such as for catalysis, optical and biomedical devices and gas separation membranes.

     

Identification, Isolation, and Characterization of Five Potential Degradation Impurities in Candesartan Cilexetil Tablets

Five impurities were observed when candesartan cilexetil tablets were subjected to stability and forced degradation studies. These impurities were successfully isolated and characterized as desethyl candesartan cilexetil, 1N-ethyl candesartan cilexetil, 2N-ethyl candesartan cilexetil, 1N-ethyl oxo candesartan cilexetil, and 2N-ethyl oxo candesartan cilexetil. A gradient reverse phase liquid chromatography (LC) and an isocratic preparative LC method were used to detect and isolate all five degradation products impurities simultaneously. Mass spectrometry, ¹H/¹³C, DEPT and 2D NMR experiments were extensively utilized to characterize these impurities. Even though desethyl candesartan cilexetil, 1N-ethyl candesartan cilexetil were 2N-ethyl candesartan cilexetil were documented in the literature as known impurities, the regioisomers 1N-ethyl oxo candesartan cilexetil and 2N-ethyl oxo candesartan cilexetil were never noticed. Single-crystal diffraction data has been used to confirm their structure unambiguously and synthetic preparations of all known and unknown impurities were also presented.     

An application of Genetic Algorithm in solving an inventory model with advance payment and interval valued inventory costs

The purpose of this research is to solve the mixed integer constrained optimization problem with interval coefficient by a real-coded genetic algorithm (RCGA) with ranking selection, whole arithmetical crossover and non-uniform mutation for non-integer decision variables. In the ranking selection, as well as in finding the best solution in each generation of RCGA, recently developed modified definitions of order relations between interval numbers with respect to decision-making are used. Also, for integer decision variables, new types of crossover and mutation are introduced. This methodology is applied to solve a finite time horizon inventory model with constant lead-time, uniform demand rate and a discount by paying an amount of money in advance. Moreover, different inventory costs are considered to be interval valued. According to the consumption of items during lead-time and reorder level, two cases may arise. For each case, the mathematical model becomes a constrained nonlinear mixed integer problem with interval objective. Our objective is to determine the optimal number of cycles in the finite time horizon, lot-size in each cycle and optimal profit. The model is illustrated with some numerical examples and sensitivity analysis has been done graphically with the variation of different inventory parameters.     

Comparative studies of ONNO-based ligands as ionophores for palladium ion-selective membrane sensors

Palladium sensors based on two neutral ionophores, N,N′-bis(acetylacetone) cyclohexanediamine (L₁) and N,N′-bis(o-hydroxyacetophenone)-1,2-cyclohexanediamine (L₂) for quantification of palladium ions are described. Effect of various plasticizers (o-NPOE, DBP, DEP, DOP, TBP, and CN) and anion excluder, sodium tetra phenyl borate (NaTPB) has been studied. The best performance is obtained with a membrane composition of PVC:o-NPOE:ionophore (L₁):NaTPB of 150:300:5:5 (%, w/w). The sensor exhibits significantly enhanced selectivity towards palladium ion over the concentration range 1.0 × 10⁻⁸ to 1.0 × 10⁻¹ M with a lower detection limit of 4.0 × 10⁻⁹ M and a Nernstian compliance (29.1 ± 0.3 mV decade⁻¹ of activity) within pH range 2.0-6.0 and fast response time of 10 s. Influence of the membrane composition and possible interfering ions has also been investigated on the response properties of the electrode. Fast and stable response, good reproducibility and long-term stability of the sensor are demonstrated. The sensor has been found to work satisfactorily in partially non-aqueous media up to 20% (v/v) content of methanol, ethanol and acetonitrile and could be used for a period of 4 months. Selectivity coefficients determined with fixed interference method (FIM) indicate high selectivity for palladium. The proposed electrode shows fairly good discrimination of palladium from other cations. The application of prepared sensor has been demonstrated in determination of palladium ions in spiked water sample.     

Extreme ultraviolet and soft x-ray spectral lines in Rb XXIX

An extensive theoretical set of atomic data for Rb XXIX in a wide range with L-shell electron excitations to the M-shell has been reported. We have computed energy levels for the lowest 113 fine structure levels of Rb XXIX. The fully relativistic multiconfigurational Dirac-Fock method (MCDF) within the framework of Dirac-Coulomb Hamiltonian taking quantum electrodynamics (QED) and Breit corrections into account has been adopted for calculations. Radiative data are reported for electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions from the ground level, although calculations have been performed for a much larger number of levels. To assess the accuracy of results, we performed analogous calculations using flexible atomic code (FAC). Comparisons are made with existing available results and a good agreement has been achieved. Most of the wavelengths calculated lie in the soft x-ray (SXR) region. Lifetimes for all 113 levels have also been provided for the first time. Additionally, we have provided the spectra for allowed transitions from n=2 to n= 3 within the x-ray region and also compared our SXR photon wavelengths with experimentally recognized wavelengths. We hope that our results will be beneficial in fusion plasma research and astrophysical applications.     

Surface plasmon band tailoring of plasmonic nanostructure under the effect of water radiolysis by synchrotron radiation

Plasmonic metal nanostructures have a significant impact on a diverse domain of fields, including photocatalysis, antibacterial, drug vector, biosensors, photovoltaic cell, optical and electronic devices. Metal nanoparticles (MNps) are the simplest nanostructure promising ultrahigh stability, ease of manufacturing and tunable optical response. Silver nanoparticles (AgNp) dominate in the class of MNps because of their relatively high abundance, chemical activity and unique physical properties. Although MNps offer the desired physical properties, most of the synthesis and fabrication methods lag at the electronic grade due to an unbidden secondary product as a result of the direct chemical reduction process. In this paper, a facile protocol is presented for fabricating high‐yield in situ plasmonic AgNps under monochromatic X‐rays irradiation, without the use of any chemical reducing agent which prevents the formation of secondary products. The ascendancy of this protocol is to produce high quantitative yield with control over the reaction rate, particle size and localized surface plasmon resonance response, and also to provide the feasibility for in situ characterization. The role of X‐ray energy, beam flux and integrated dose towards the fabrication of plasmonic nanostructures has been studied. This experiment extends plasmonic research and provides avenues for upgrading production technologies of MNps.     

Mechanical characterization of HIV‐1 with a solid‐state nanopore sensor

Enveloped viruses fuse with cells to transfer their genetic materials and infect the host cell. Fusion requires deformation of both viral and cellular membranes. Since the rigidity of viral membrane is a key factor in their infectivity, studying the rigidity of viral particles is of great significance in understating viral infection. In this paper, a nanopore is used as a single molecule sensor to characterize the deformation of pseudo‐type human immunodeficiency virus type 1 at sub‐micron scale. Non‐infective immature viruses were found to be more rigid than infective mature viruses. In addition, the effects of cholesterol and membrane proteins on the mechanical properties of mature viruses were investigated by chemically modifying the membranes. Furthermore, the deformability of single virus particles was analyzed through a recapturing technique, where the same virus was analyzed twice. The findings demonstrate the ability of nanopore resistive pulse sensing to characterize the deformation of a single virus as opposed to average ensemble measurements.     

Shape and size dependent thermophysical properties of nanocrystals

A theoretical model based on thermodynamic variables is employed in the present work to study the thermophysical properties of nanomaterials of different shapes and sizes. The model proposed by Qi and Wang [19] is applied to determine the cohesive energy of nanomaterial. The number of atoms on the surface to the total number of atoms in nanosolid is considered in terms of shape factor (α) and size of nanocrystal. The variation of cohesive energy?(E_cn?), melting temperature?(T_mN), Debye temperature (θ_DN), Specific heat capacity (C_pN), and Energy band gap (E_gN?) is studied for spherical, regular tetrahedral, regular hexahedral and regular octahedral nanocrystals. The cohesive energy, melting temperature and Debye temperature are found to decrease as the grain size is reduced. However, the energy band gap and specific heat capacity are found to increase with decrease of grain size of nanomaterial. The results achieved in the present study are compared with the available experimental and also with those calculated from other theoretical models. The consistency between the present calculated results and the results reported earlier confirms the validity of the present model theory to explain the shape and size dependence of thermophysical properties of nanomaterials.