Dissociation constants of weak organic acids in protic solvents obtained from their first hyperpolarizabilities in solution

The first hyperpolarizabilities (beta) of some weak aromatic organic acids have been measured in protic solvents by the hyper-Rayleigh scattering (HRS) technique at low concentrations. The measured hyperpolarizability (beta(m)) varies between the two extreme limits: the hyperpolarizability of the acid form (beta(HA)) at the lower side and that of the basic form (beta(A-)) at the higher side. The degree of dissociation (alpha) of the acid in a solvent is related to the measured hyperpolarizability, beta(m), by the following relationship: beta(m)(2)=(1-alpha)beta(HA)(2)+alpha beta(A-)(2). The calculated beta's including solvent effects in terms of an Onsager field do not reproduce the experimentally measured hyperpolarizabilities. Other solvent-induced effects like hydrogen bonding and van der Waals interactions seem to influence the first hyperpolarizability and, thus, indirectly the extent of dissociation of these weak acids in these protic solvents.

Magnetic field-induced metal-insulator transitions in graphite and diluted magnetic semiconductors - Discussion

Two topical subjects related with the effect of magnetic field on electrical conduction and the metal-insulator transition are discussed. The first topic is an electronic phase transition in graphite, which is interpreted as a manifestation of a nestingtype instability inherent to a one-dimensional narrow Landau sub-band. The second topic is spin-dependent tranport in III-V based diluted magnetic semiconductors; in particular, a large negative magnetoresistance observed in the vicinity of metal-nonmetal transition.

On the utility of an instrumented impact set-up to characterise the response of discontinuous buffer strips in carbon–epoxy systems in dry and wet conditions

The use of an instrumented impact test set-up to evaluate the influence of water ingress on the impact response of a carbon–epoxy (C–E) laminated composite system containing discontinuous buffer strips (BS) has been examined. The data on the BS-free C–E sample in dry conditions are used as reference to compare with the data derived from those immersed in water. The work demonstrated the utility of an instrumented impact test set-up in characterising the response, first owing to the architectural difference due to introduction of buffer strips and then due to the presence of an additional phase in the form of water ingressed into the sample. The presence of water was found to enhance the energy absorption characteristics of the C–E system with BS insertions. It was also noticed that with an increasing number of BS layer insertions, the load–time plots displayed characteristic changes. The ductility indices (DI) were found to display a lower value for the water immersed samples compared to the dry ones.

Superconductivity of embedded lead nano particles in metallic and amorphous matrices

Nanodispersed lead in metallic and amorphous matrices was synthesized by rapid solidification processing. The optimum microstructure was tailored to avoid percolation of the particles. With these embedded particles it is possible to study quantitatively the effect of size on the superconducting transition temperature by carrying out quantitative microstructural characterization and magnetic measurements. Our results suggest the role of the matrices in enhancement or depression of superconducting transition temperature of lead. The origin of this difference in behavior with respect to different matrices and sizes is discussed.

Monograph on Essentials in Limnology and GIS

Aquatic ecosystems are dynamic and depend on various interdependent and inter-related factors that are vital for their existence and in maintaining the ecological balance. Various anthropogenic activities have impaired ecological conditions in many ecosystems. This monograph gives an account of the essentials in limnology, which helps in understanding the nature and extent of the problems and also provides an insight into the use of Geographic Information System as an effective tool for resource inventorying, monitoring and management. The monograph consists of four chapters, and the first one gives an overall view of the inland aquatic bodies as complex ecological systems. It begins with the formation of lakes, and the various physical, chemical and biological factors that determine these ecosystems. The physical factors covered include morphometry, density, light, etc., and the lake chemistry determined by various anions and cations are discussed in detail. The biological parameters include phytoplankton, zooplankton, waterfowl and fish communities that play an important role in freshwater biodiversity, and are presented with diagrams for easy understanding. The monograph gives an in depth view of the lake zones, productivity, and seasonal changes in the lake community with various energy relationships. The concept of food chain and food web in an aquatic ecosystem is also presented with illustrations. Lastly, the various anthropogenic activities that have deteriorated the quality of water are listed with the restoration strategies.

Unusual dependence of raman mode frequency on excitation wavelength in graphite and single walled carbon nanotubes

In this paper we report resonance Raman scattering from graphite covering excitation energies in the range 2.4 eV to 6 eV. The Raman excitation profile shows a maximum at 4.94 eV (lambda = 251nm) for the G - band (1582 cm(-1)). The D-band at similar to 1350 cm(-1), attributed to disorder activated Raman scattering, does not show up in Raman spectra recorded with excitation wavelengths smaller than 257.3 nm, revealing that the resonance enhancements of the G and D-modes are widely different. Earlier Raman measurements in carbon materials have also revealed a very large and unusual dependence of the D - mode frequency on excitation laser wavelength. This phenomenon is also observed in carbon nanotubes. In this paper we show for the first time that the above unusual dependence arises from the disorder - induced double resonance mechanism.

Estimation of the shear transformation zone size fin a bulk metallic glass through statistical a analysis of the first pop-in stresses during spherical nanoindentation

The size of the shear transformation zone (STZ) that initiates the elastic to plastic transition in a Zr-based bulk metallic glass was estimated by conducting a statistical analysis of the first pop-in event during spherical nanoindentation. A series of experiments led us to a successful description of the distribution of shear strength for the transition and its dependence on the loading rate. From the activation volume determined by statistical analysis the STZ size was estimated based on a cooperative shearing model. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Maximum weight independent sets in hole- and dart-free graphs

The Maximum Weight Independent Set (MWIS) problem on graphs with vertex weights asks for a set of pairwise nonadjacent vertices of maximum total weight. The complexity of the MWIS problem for hole-free graphs is unknown. In this paper, we first prove that the MWIS problem for (hole, dart, gem)-free graphs can be solved in O(n(3))-time. By using this result, we prove that the MWIS problem for (hole, dart)-free graphs can be solved in O(n(4))-time. Though the MWIS problem for (hole, dart, gem)-free graphs is used as a subroutine, we also give the best known time bound for the solvability of the MWIS problem in (hole, dart, gem)-free graphs. (C) 2012 Elsevier B.V. All rights reserved.

Spectral moment sum rules for the retarded Green's function and self-energy of the inhomogeneous Bose-Hubbard model in equilibrium and nonequilibrium

We derive exact expressions for the zeroth and the first three spectral moment sum rules for the retarded Green's function and for the zeroth and the first spectral moment sum rules for the retarded self-energy of the inhomogeneous Bose-Hubbard model in nonequilibrium, when the local on-site repulsion and the chemical potential are time-dependent, and in the presence of an external time-dependent electromagnetic field. We also evaluate these expressions for the homogeneous case in equilibrium, where all time dependence and external fields vanish. Unlike similar sum rules for the Fermi-Hubbard model, in the Bose-Hubbard model case, the sum rules often depend on expectation values that cannot be determined simply from parameters in the Hamiltonian like the interaction strength and chemical potential but require knowledge of equal-time many-body expectation values from some other source. We show how one can approximately evaluate these expectation values for the Mott-insulating phase in a systematic strong-coupling expansion in powers of the hopping divided by the interaction. We compare the exact moment relations to the calculated moments of spectral functions determined from a variety of different numerical approximations and use them to benchmark their accuracy. DOI: 10.1103/PhysRevA.87.013628

Effect of lipopolysaccharide on alteration of phospholipids and their fatty acid composition in spleen and thymus by in vitro metabolic labeling

Lipopolysaccharide (LPS) is an endotoxin, a potent stimulator of immune response and induction of LPS leads to acute lung injury (ALI)/acute respiratory distress syndrome (ARDS). ARDS is a life-threatening disease worldwide with a high mortality rate. The immunological effect of LPS with spleen and thymus is well documented; however the impact on membrane phospholipid during endotoxemia has not yet been studied. Hence we aimed to investigate the influence of LPS on spleen and thymus phospholipid and fatty acid composition by 32P]orthophosphate labeling in rats. The in vitro labeling was carried out with phosphate-free medium (saline). Time course, LPS concentration-dependent, pre- and post-labeling with LPS and fatty acid analysis of phospholipid were performed. Labeling studies showed that 50 mu g LPS specifically altered the major phospholipids, phosphatidylcholine and phosphatidylglycerol in spleen and phosphatidylcholine in thymus. Fatty acid analysis showed a marked alteration of unsaturated fatty acids/saturated fatty acids in spleen and thymus leading to immune impairment via the fatty acid remodeling pathway. Our present in vitro lipid metabolic labeling study could open up new vistas for exploring LPS-induced immune impairment in spleen and thymus, as well as the underlying mechanism.

Low formation energy and kinetic barrier of Stone-Wales defect in infinite and finite silicene

Stone-Wales (SW) defects in materials having hexagonal lattice are the most common topological defects that affect the electronic and mechanical properties. Using first principles density functional theory based calculations, we study the formation energy and kinetic barrier of SW-defect in infinite and finite sheets of silicene. The formation energies as well as the barriers in both the cases are significantly lower than those of graphene. Furthermore, compared with the infinite sheets, the energy barriers and formation energies are lower for finite sheets. However, due to low barriers these defects are expected to heal out of the finite sheets. (C) 2013 Elsevier B.V. All rights reserved.

NrichD database: sequence databases enriched with computationally designed protein-like sequences aid in remote homology detection

NrichD ink:type=''simple''>( ext-link-type=''uri'' xlink:href=''http://proline.biochem.iisc.ernet.in/NRICHD/'' xlink:type=''simple''>http://proline.biochem.iisc.ernet.in/NRICHD/)< /named-content> is a database of computationally designed protein-like sequences, augmented into natural sequence databases that can perform hops in protein sequence space to assist in the detection of remote relationships. Establishing protein relationships in the absence of structural evidence or natural `intermediately related sequences' is a challenging task. Recently, we have demonstrated that the computational design of artificial intermediary sequences/linkers is an effective approach to fill naturally occurring voids in protein sequence space. Through a large-scale assessment we have demonstrated that such sequences can be plugged into commonly employed search databases to improve the performance of routinely used sequence search methods in detecting remote relationships. Since it is anticipated that such data sets will be employed to establish protein relationships, two databases that have already captured these relationships at the structural and functional domain level, namely, the SCOP database and the Pfam database, have been `enriched' with these artificial intermediary sequences. NrichD database currently contains 3 611 010 artificial sequences that have been generated between 27 882 pairs of families from 374 SCOP folds. The data sets are freely available for download. Additional features include the design of artificial sequences between any two protein families of interest to the user.

Multi-scale modelling of Suzuki segregation in gamma' precipitates in Ni and Co-base superalloys

The high temperature strength of alloys with (gamma +gamma') microstructure is primarily due to the resistance of the ordered precipitate to cutting by matrix dislocations. Such shearing requires higher stresses since it involves the creation of a planar fault. Planar fault energy is known to be dependent on composition. This implies that the composition on the fault may be different from that in the bulk for energetic reasons. Such segregation (or desegregation) of specific alloying elements to the fault may result in Suzuki strengthening which has not been explored extensively in these systems. In this work, segregation (or desegregation) of alloying elements to planar faults was studied computationally in Ni-3(Al, Ti) and Co-3(W, Al) type gamma' precipitates. The composition dependence of APB energy and heat of mixing were evaluated from first principle electronic structure calculations. A phase field model incorporating the first principles results, was used to simulate the motion of an extended superdislocation under stress concurrently with composition evolution. Results reveal that in both systems, significant (de) segregation occurs on equilibration. On application of stress, solutes were dragged along with the APB in some cases. Additionally, it was also noted the velocity of the superdislocation under an applied stress is strongly dependent on atomic mobility (i. e. diffusivity).