Diffusion Time-Scale Invariance, Markovization Processes and Memory Effects in Lennard-Jones Liquids

We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for Lennard-Jones system and a good agreement of our theory with these data over a wide range of densities and temperatures was obtained. By calculations of the non-Markovity parameter we have estimated numerically statistical memory effects of diffusion in detail.Comment: 10 pages, 3 figure

Improved Calculation of Vibrational Mode Lifetimes in Anharmonic Solids - Part I: Theory

We propose here a formal foundation for practical calculations of vibrational mode lifetimes in solids. The approach is based on a recursion method analysis of the Liouvillian. From this we derive the lifetime of a vibrational mode in terms of moments of the power spectrum of the Liouvillian as projected onto the relevant subspace of phase space. In practical terms, the moments are evaluated as ensemble averages of well-defined operators, meaning that the entire calculation is to be done with Monte Carlo. These insights should lead to significantly shorter calculations compared to current methods. A companion piece presents numerical results.Comment: 18 pages, 3 figure

Current correlation functions of ideal fermi gas at finite temperature

Expressions for transverse and longitudinal current-current correlation functions of an ideal Fermi gas describing the current fluctuations induced in the electron system by external probe perpendicular and parallel to the propagation of electron wave, have been obtained at finite temperature. The results obtained for transverse and longitudinal functions are presented for different values of wavelength and frequency at different temperatures. The diamagnetic susceptibility as a function of temperature has also been obtained from transverse current correlation function as its long wavelength and static limit, which smoothly cross over from known quantum values to the classical limit with increase in temperature

Monolayer, Bilayer and Heterostructures of Green Phosphorene for Water Splitting and Photovoltaics

We report the results of density functional theory (DFT) based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe2. Both monolayer and bilayer green phosphorene are direct band gap semiconductors and possess anisotropic carrier mobility as high as 10^{4} cm^{2}V^{-1}s^{-1}. In bilayers, pressure of about 9 GPa induces the semiconductor-metal transition. Moreover, the band gap depends strongly on the thickness of the films and the external electric field. By employing strain-engineering under suitable solution conditions, monolayer and AC-stacked bilayer green phosphorene offer the band edge alignments which can be used for water splitting. The upper limit of the power conversion efficiencies for monolayer, AB- and AC-stacked bilayer green phosphorene heterostructures with MoSe_{2} is calculated to be 18-21 %. Our results show the possibility of green phosphorene to be used as photocatalytic and photovoltaic material in the energy-related applications.Comment: 23 pages, 7 figures, 2 table

Dynamic correlations in a charged Bose gas

We evaluate the ground-state properties of a charged Bose gas at T=0 within the quantum version of the self-consistent field approximation of Singwi, Tosi, Land, and Sjölander. The dynamical nature of the local-field correction is retained to include dynamic correlation effects. The resulting static structure factor S(q) and the local-field factor G(q) exhibit properties not described by other mean-field theories

Proposed lower bound for the shear viscosity to entropy density ratio in some dense liquids

Starting from relativistic quantum field theories, Kovtun et al. (2005) have quite recently proposed a lower bound eta/s >= hbar /(4 pi kB), where eta is the shear viscosity and s the volume density of entropy for dense liquids. If their proposal can eventually be proved, then this would provide key theoretical underpinning to earlier semiempirical proposals on the relation between a transport coefficient eta and a thermodynamic quantity s. Here, we examine largely experimental data on some dense liquids, the insulators nitrogen, water, and ammonia, plus the alkali metals, where the shear viscosity eta(T) for the four heaviest alkalis is known to scale onto an `almost universal' curve, following the work of Tankeshwar and March a decade ago. So far, all known results for both insulating and metallic dense liquids correctly exceed the lower bound prediction of Kovtun et al.Comment: to appear in Phys. Lett.

Dynamic correlations in symmetric electron-electron and electron-hole bilayers

The ground-state behavior of the symmetric electron-electron and electron-hole bilayers is studied by including dynamic correlation effects within the quantum version of Singwi, Tosi, Land, and Sjolander (qSTLS) theory. The static pair-correlation functions, the local-field correction factors, and the ground-state energy are calculated over a wide range of carrier density and layer spacing. The possibility of a phase transition into a density-modulated ground state is also investigated. Results for both the electron-electron and electron-hole bilayers are compared with those of recent diffusion Monte Carlo (DMC) simulation studies. We find that the qSTLS results differ markedly from those of the conventional STLS approach and compare in the overall more favorably with the DMC predictions. An important result is that the qSTLS theory signals a phase transition from the liquid to the coupled Wigner crystal ground state, in both the electron-electron and electron-hole bilayers, below a critical density and in the close proximity of layers (d <~ r_sa_0^*), in qualitative agreement with the findings of the DMC simulations.Comment: 13 pages, 11 figures, 2 table

Anti-vibrio potential of bacterial and fungal endophytes isolated from Datura metel

43-53Bacterial and fungal endophytes were isolated and characterized from root and shoot of Datura metel and studied for their antimicrobial properties. Molecular identification of the endophytes, both bacteria and fungi were done using 16S rDNA and 18S rDNA sequencing, respectively. Out of the total bacterial endophytes, Bacillus subtilis was predominant in both the tissues. Of the nine fungal endophytes isolated both from root and shoot, Aspergillus versicolor was found to be dominant. These two dominant species of endophytes, B. subtilis and A. versicolor, were subjected to mass multiplication, and secondary metabolites extraction of the host plant endophytes were performed using solvents of different polarity. The respective extracts were then studied for their antimicrobial activity against different Vibrio cholerae strains. Both bacterial and fungal extracts showed impressive activity against the V. cholerae strains P5, NE2 and VC7233