Ab-initio study of structural and electronic properties of AlAs

The structural properties, i.e. equilibrium lattice constant, transition pressure, bulk modulus and its pressure derivatives, together with electronic properties, i.e. energy bands, Compton profile and autocorrelation function, of AlAs are presented in this work. The linear combination of atomic orbitals (LCAO) method of the CRYSTAL code was applied considering the Perdew–Burke–Ernzerhof correlation energy functional and Becke's ansatz for the exchange. The total energy of AlAs as a function of primitive cell volume has also been calculated for the zincblende (B3), nickel arsenide (B8), sodium chloride (B1) and cesium chloride (B2) phases. Structural parameters of the B3, B8, B1 and B2 phases are determined. The calculated structural parameters are found to be in good agreement with the results of previous investigations. The spherically averaged theoretical values of Compton profile are in good agreement with an earlier measurement. The LCAO calculation shows an indirect band gap of 1.85?eV, in reasonable agreement with earlier data. On the basis of the equal-valence-electron-density Compton profile, it is found that AlAs is more ionic compared to AlSb.     

On the Model Pseudopotential Approach to Calculate the Lattice Mechanical Properties of Thorium

The applicability of model pseudopotential approach to investigate lattice mechanical properties of Thorium, a typical f-shell metal, has been examined in light of some recent experimental and theoretical studies. It is found that presently available model potentials do not account for s-d-f hybridization adequately. The equation of state is greatly affected by s-d-f hybridization. It is also observed that a model potential giving reasonably good phonon dispersion curves may not reproduce equally good density of phonon states and hence the related lattice mechanical properties. However, it is possible to have a model potential, which may give fairly good estimate of lattice dynamical properties.     

Thermodynamic properties of rhodium at high temperature and pressure by using mean field potential approach

The thermophysical properties of rhodium are studied up to melting temperature by incorporating anharmonic effects due to lattice ions and thermally excited electrons. In order to account anharmonic effects due to lattice vibrations, we have employed mean field potential (MFP) approach and for thermally excited electrons Mermin functional. The local form of the pseudopotential with only one effective adjustable parameter r_c is used to construct MFP and hence vibrational free energy due to ions – F_ion. We have studied equation of state at 300 K and further, to access the applicability of present conjunction scheme, we have also estimated shock-Hugoniot and temperature along principle Hugoniot. We have carried out the study of temperature variation of several thermophysical properties like thermal expansion (β_P), enthalpy (E_H), specific heats at constant pressure and volume (C_P and C_V), specific heats due to lattice ions and thermally excited electrons (C_V^ion and C_V^el, isothermal and adiabatic bulk moduli (B_T and B_s) and thermodynamic Gruneisen parameter (γ_th) in order to examine the inclusion of anharmonic effects in the present study. The computed results are compared with available experimental results measured by using different methods and previously obtained theoretical results using different theoretical philosophy. Our computed results are in good agreement with experimental findings and for some physical quantities better or comparable with other theoretical results. We conclude that local form of the pseudopotential used accounts s-p-d hybridization properly and found to be transferable at extreme environment without changing the values of the parameter. Thus, even the behavior of transition metals having complexity in electronic structure can be well understood with local pseudopotential without any modification in the potential at extreme environment. Looking to the success of present scheme (MFP + pseudopotential) we would like to extend it further for the study of liquid state properties as well as thermophysical properties of d and f block metals.     

Cyclodextrin based novel drug delivery systems

The versatile pharmaceutical material cyclodextrin’s (CDs) are classified into hydrophilic, hydrophobic, and ionic derivatives. By the early 1950s the basic physicochemical characteristics of cyclodextrins had been discovered, since than their use is a practical and economical way to improve the physicochemical and pharmaceutical properties such as solubility, stability, and bioavailability of administered drug molecules. These CDs can serve as multi-functional drug carriers, through the formation of inclusion complex or the form of CD/drug conjugate and, thereby potentially serving as novel drug carriers. This contribution outlines applications and comparative benefits of use of cyclodextrins (CDs) and their derivatives in the design of novel delivery systems like liposomes, microspheres, microcapsules, nanoparticles, cyclodextrin grafted cellulosic fabric, hydrogels, nanosponges, beads, nanogels/nanoassemblies and cyclodextrin-containing polymers. The article also focuses on the ability of CDs to enhance the drug absorption across biological barriers, the ability to control the rate and time profiles of drug release, drug safety, drug stability, and the ability to deliver a drug to targeted site. The article highlight’s on needs, limitations and advantages of CD based delivery systems. CDs, because of their continuing ability to find several novel applications in drug delivery, are expected to solve many problems associated with the delivery of different novel drugs through different delivery routes.     

Groovy drops: effect of groove curvature on spontaneous capillary flow

Spontaneous capillary flow (SCF) of a drop in a groove with an ideally sharp corner is possible when the Concus-Fin (CF) condition is fulfilled. However, since ideally sharp corners do not exist in reality, it is important to understand the effect of finite corner curvature on SCF. This effect is analytically studied for long drops in a V-shaped groove with a curved corner, leading to a generalization of the CF condition for such drops. The generalized condition implies that SCF depends on the geometry of the corner as well as on the dimensionless length of the drop, in addition to its dependence on the opening angle and contact angle that is covered by the CF condition. Specific calculations are presented for rounded corners. In addition, this effect is numerically calculated for short drops in V-shaped grooves with rounded corners, using the Surface Evolver software. The results of both types of calculations show that even a relatively small corner radius strongly affects the possibility of SCF: when the corner is not ideally sharp, SCF requires conditions that are more difficult to achieve than predicted by the CF condition; also, the spreading of the drop stops at a finite length and does not proceed indefinitely.     

Gas chromatographic separation of methoxylated polychlorinated biphenyl atropisomers

Several polychlorinated biphenyls (PCBs) and their hydroxylated metabolites display axial chirality. Here we describe an enantioselective, gas chromatographic separation of methylated derivatives of hydroxylated (OH-)PCB atropisomers (MeO-PCB) using a chemically bonded beta-cyclodextrin column (Chirasil-Dex). The atropisomers of several MeO-PCBs could be separated on this column with resolutions ranging from 0.42 to 0.87 under isothermal or temperature-programmed conditions. In addition, the enantiomeric fraction of OH-PCB 136 metabolites was determined in male and female rats treated with racemic PCB 136. The methylated derivatives of two OH-PCB 136 metabolites showed an enantiomeric enrichment in liver tissue, whereas PCB 136 itself was near racemic.     

Tandem C-C coupling--intramolecular acetylenic Schmidt reaction under Pd/C-Cu catalysis

A new one-pot reaction for the regioselective construction of a six-membered fused N-heterocyclic ring leading to isoquinolones under Pd/C-Cu catalysis is described.     

Energy transfer from Sm3+ to Er3+ in zinc phosphate glass

A study of energy transfer from samarium to erbium ions in zinc phosphate glass has been performed for a range of donor (1.0 wt% fixed) and acceptor concentrations ranging from 0.2 wt% to 1.2 wt%. The intensity of emission spectra of Sm³⁺ ions in the presence of Er³⁺ ions shows an overall decrease, thereby suggesting a non radiative energy transfer from Sm³⁺ ions to Er³⁺ ions. The interaction mechanism between the donor and acceptor ions is found to be mainly electric dipole-dipole in nature. The parameters required for the quantitative study of energy transfer e.g. energy transfer efficiencies, transfer probabilities, critical transfer distances have been computed.     

A field-dependent CIDNP study of the photochemical reduction of benzoquinones in 2-propanol

The CIDNP behaviour in the photochemical reduction of a series of 1,4-benzoquinones in 2-propanol was studied systematically in detail at low fields. The radical pair model formulated by Lawler and co-workers was extended to interpret the present results. It is of interest to note that the polarization crossover occurs at relatively high fields compared to other known systems and it is insensitive to the number of protons in the various quinones.