A study on determining the theoretical dispersion curve for Rayleigh wave propagation

A method has been presented to establish the theoretical dispersion curve for performing the inverse analysis for the Rayleigh wave propagation. The proposed formulation is similar to the one available in literature, and is based on the finite difference formulation of the governing partial differential equations of motion. The method is framed in such a way that it ultimately leads to an Eigen value problem for which the solution can be obtained quite easily with respect to unknown frequency. The maximum absolute value of the vertical displacement at the ground surface is formed as the basis for deciding the governing mode of propagation. With the proposed technique, the numerical solutions were generated for a variety of problems, comprising of a number of different layers, associated with both ground and pavements. The results are found to be generally satisfactory. (C) 2011 Elsevier Ltd. All rights reserved.

Quantum theoretical study of molecular mechanisms of mutation and cancer - A review

Several endogenous and exogenous chemical species, particularly the so-called reactive oxygen species (ROS) and reactive nitrogen oxide species (RNOS), attack deoxyribonucleic acid (DNA) in biological systems producing DNA lesions which hamper normal cell functioning and cause various diseases including mutation and cancer. The guanine (G) base of DNA among all the bases is most susceptible and certain modified guanines get involved in mispairing with other bases during DNA replication. The biological system repairs the abnormal base pairs, but those that are still left cause mutation and cancer. Anti-oxidants present in biological systems can scavenge the ROS and RNOS. Thus three types of molecular events occur in biological media: (i) DNA damage, (ii) DNA repair, and (iii) prevention of DNA damage by scavenging ROS and RNOS. Quantum mechanical methods may be used to unravel molecular mechanisms of such phenomena. Some recent quantum theoretical results obtained on these problems are reviewed here.

Density-matrix renormalization-group study of low-lying excitations of polyacene within a Pariser-Parr-Pople model

We have carried out symmetrized density-matrix renormalization-group calculations to study the nature of excited states of long polyacene oligomers within a Pariser-Parr-Pople Hamiltonian. We have used the C-2 symmetry, the electron-hole symmetry, and the spin parity of the system in our calculations. We find that there is a crossover in the lowest dipole forbidden two-photon state and the lowest dipole allowed excited state with size of the oligomer. In the long system limit, the two-photon state lies below the lowest dipole allowed excited state. The triplet state lies well below the two-photon state and energetically does not correspond to its description as being made up of two triplets. These results are in agreement with the general trends in linear conjugated polymers. However, unlike in linear polyenes wherein the two-photon state is a localized excitation, we find that in polyacenes, the two-photon excitation is spread out over the system. We have doped the systems with a hole and an electron and have calculated the charge excitation gap. Using the charge gap and the optical gap, we estimate the binding energy of the 1(1)B(-) exciton to be 2.09 eV. We have also studied doubly doped polyacenes and find that the bipolaron in these systems, to be composed of two separated polarons, as indicated by the calculated charge-density profile and charge-charge correlation function. We have studied bond orders in various states in order to get an idea of the excited state geometry of the system. We find that the ground state, the triplet state, the dipole allowed state, and the polaron excitations correspond to lengthening of the rung bonds in the interior of the oligomer while the two-photon excitation corresponds to the rung bond lengths having two maxima in the system.

Effect of packing density and adsorption parameters on the throughput of a thermal compressor

Vapour adsorption refrigeration systems (VAdS) have the advantage of scalability over a wide range of capacities ranging from a few watts to several kilowatts. In the first instance, the design of a system requires the characteristics of the adsorbate-adsorbent pair. Invariably, the void volume in the adsorbent reduces the throughput of the thermal compressor in a manner similar to the clearance volume in a reciprocating compressor. This paper presents a study of the activated carbon +HFC-134a (1,1,1,2-tetrafluoroethane) system as a possible pair for a typical refrigeration application. The aim of this study is to unfold the nexus between the adsorption parameters, achievable packing densities of charcoal and throughput of a thermal compressor. It is shown that for a thermal compressor, the adsorbent should not only have a high surface area, but should also be able to provide a high packing density. Given the adsorption characteristics of an adsorbent-adsorbate pair and the operating conditions, this paper discloses a method for the calculation of the minimum packing density necessary for an effective throughput of a thermal compressor. (C) 2002 Elsevier Science Ltd. All rights reserved.

Effect of two-level systems on the spectral density of universal conductance fluctuations in doped Si

We have studied the power spectral density [S(f) = gamma/f(alpha)] of universal conductance fluctuations (UCF's) in heavily doped single crystals of Si, when the scatterers themselves act as the primary source of dephasing. We observed that the scatterers, with internal dynamics like two-level-systems, produce a significant, temperature-dependent reduction in the spectral slope alpha when T less than or similar to 10 K, as compared to the bare 1/f (alphaapproximate to1) spectrum at higher temperatures. It is further shown that an upper cutoff frequency (f(m)) in the UCF spectrum is necessary in order to restrict the magnitude of conductance fluctuations, [(deltaG(phi))(2)], per phase coherent region (L-phi(3)) to [(deltaGphi)(2)](1/2) less than or similar to e(2)/h. We find that f(m) approximate to tau(D)(-1), where tau(D) = L-2/D, is the time scale of the diffusive motion of the electron along the active length (L) of the sample (D is the electron diffusivity).

Temperature and density dependent solute vibrational relaxation in supercritical fluoroform

Temperature- and density-dependent vibrational relaxation data for the v6 asymmetric stretch of W(CO)6 in supercritical fluoroform (trifluoromethane, CHF3) are presented and compared to a recent theory of solute vibrational relaxation. The theory, which uses thermodynamic and hydrodynamic conditions of the solvent as input parameters, shows very good agreement in reproducing the temperature- and density-dependent trends of the experimental data with a minimum of adjustable parameters. Once a small number of parameters are fixed by fitting the functional form of the density dependence, there are no adjustable parameters in the calculations of the temperature dependence. © 2001 American Institute of Physics.

density matrix renormalization group study of polyacene

We study the nature of excited states of long polyacene oligomers within a Pariser-Parr-Pople (PPP) Hamiltonian using the Symmetrized Density Matrix Renormalization Group (SDMRG) technique. We find a crossover between the two-photon state and the lowest dipole allowed excited state as the system size is increased from tetracene to pentacene. The spin-gap is the smallest gap. We also study the equilibrium geome tries in the ground and excited states from bond orders and bond-bond correlation functions. We find that the Peierls instability in the ground state of polyacene is conditional both from energetics and structure factors computed froth correlation functions.

Carrier density-dependent transport in poly(3-methylthiophene): from injection-limited to space-charge-limited current

Current-voltage (I-V) and impedance measurements were carried out in doped poly(3-methylthiophene) devices by varying the carrier density. As the carrier concentration reduces the I-V characteristics indicate that the conduction mechanism is limited by metal-polymer interface, as also observed in impedance data. The temperature dependence of I-V in moderately doped samples shows a trap-controlled space-charge-limited conduction (SCLC); whereas in lightly doped devices injection-limited conduction is observed at lower bias and SCLC at higher voltages. The carrier density-dependent quasi-Fermi level adjustment and trap-limited transport could explain this variation in conduction mechanism. Capacitance measurements at lower frequencies and higher bias voltages show a sign change in values due to the significant variations in the relaxation behaviour for lightly and moderately doped samples. The electrical hysteresis increases as carrier density is reduced due to the time scales involved in the de-trapping of carriers.

Analytical Study of Low-Field Diffusive Transport in Highly Asymmetric Bilayer Graphene Nanoribbon

We present a simplified theory of carrier backscattering coefficient in a twofold degenerate asymmetric bilayer graphene nanoribbon (BGN) under the application of a low static electric field. We show that for a highly asymmetric BGN(Delta = gamma), the density of states in the lower subband increases more that of the upper, in which Delta and gamma are the gap and the interlayer coupling constant, respectively. We also demonstrate that under the acoustic phonon scattering regime, the formation of two distinct sets of energy subbands signatures a quantized transmission coefficient as a function of ribbon width and provides an extremely low carrier reflection coefficient for a better Landauer conductance even at room temperature. The well-known result for the ballistic condition has been obtained as a special case of the present analysis under certain limiting conditions which forms an indirect validation of our theoretical formalism.

Notes on approximations for turbulent flows with large temperature differences

The diffusion terms in the mean velocity and temperature equations of turbulent flow are analysed to decide when variations of fluid properties can produce appreciable errors. # A theoretical demonstration is given that in the mean-flow continuity equation for a gas the error in assuming constant density is small if the flow is turbulent, even when the temperature variations are large. # Separate discussion is given of the case of local heat sources in turbulence, as large errors can occur there.

Microwave spectroscopic and theoretical studies on the phenylacetylene center dot center dot center dot H(2)O complex: C-H center dot center dot center dot O and O-H center dot center dot center dot pi hydrogen bonds as equal partners

Rotational spectra of five isotopologues of the title complex, C(6)H(5)CCH center dot center dot center dot H(2)O, C(6)H(5)CCH center dot center dot center dot HOD, C(6)H(5)CCH center dot center dot center dot D(2)O, C(6)H(5)CCH center dot center dot center dot H(2)(18)O and C(6)H(5)CCD center dot center dot center dot H(2)O, were measured and analyzed. The parent isotopologue is an asymmetric top with kappa = -0.73. The complex is effectively planar (ab inertial plane) and both `a' and `b' dipole transitions have been observed but no c dipole transition could be seen. All the transitions of the parent complex are split into two resulting from an internal motion interchanging the two H atoms in H(2)O. This is confirmed by the absence of such doubling for the C(6)H(5)CCH center dot center dot center dot HOD complex and a significant reduction in the splitting for the D(2)O analog. The rotational spectra, unambiguously, reveal a structure in which H(2)O has both O-H center dot center dot center dot pi (pi cloud of acetylene moiety) and C-H center dot center dot center dot O (ortho C-H group of phenylacetylene) interactions. This is in agreement with the structure deduced by IR-UV double resonance studies (Singh et al., J. Phys. Chem. A, 2008, 112, 3360) and also with the global minimum predicted by advanced electronic structure theory calculations (Sedlack et al., J. Phys. Chem. A, 2009, 113, 6620). Atoms in Molecule (AIM) theoretical analysis of the complex reveals the presence of both O-H center dot center dot center dot pi and C-H center dot center dot center dot O hydrogen bonds. More interestingly, based on the electron densities at the bond critical points, this analysis suggests that both these interactions are equally strong. Moreover, the presence of both these interactions leads to significant deviation from linearity of both hydrogen bonds.

Theoretical determination of HI vertical scale heights in the dwarf galaxies DDO 154, Ho II, IC 2574 and NGC 2366

In this paper, we model dwarf galaxies as a two-component system of gravitationally coupled stars and atomic hydrogen gas in the external force field of a pseudo-isothermal dark matter halo, and numerically obtain the radial distribution of HI vertical scale heights. This is done for a group of four dwarf galaxies (DDO 154, Ho II, IC 2574 and NGC 2366) for which most necessary input parameters are available from observations. The formulation of the equations takes into account the rising rotation curves generally observed in dwarf galaxies. The inclusion of self-gravity of the gas into the model at par with that of the stars results in scale heights that are smaller than what was obtained by previous authors. This is important as the gas scale height is often used for deriving other physical quantities. The inclusion of gas self-gravity is particularly relevant in the case of dwarf galaxies where the gas cannot be considered a minor perturbation to the mass distribution of the stars. We find that three out of four galaxies studied show a flaring of their HI discs with increasing radius, by a factor of a few within several disc scale lengths. The fourth galaxy has a thick HI disc throughout. This flaring arises as a result of the gas velocity dispersion remaining constant or decreasing only slightly while the disc mass distribution declines exponentially as a function of radius.