Monte Carlo simulation and experimental validation of plant microtubules cathode in biodegradable battery.

For the first time, electrochemical methods are utilized to study the response of tubulin monomers (extracted from plant source such as Green Peas: Arachis Hypogea) towards charge perturbations in the form of conductivity, conformational changes via self-assembly and adsorption on Au surface. The obtained dimerization and surface adsorption energetics of the tubulins from Cyclic Voltammetry agree well with the literature value of 6.9 and 14.

Computational mechanistic insights on AgO as a host for Li in lithium-ion batteries.

The lithiation mechanism of AgO with one and two Li atoms per unit cell carried out using density functional theory (DFT) studies indicate the adsorption of one Li atom at the tetrahedral interstitial site (TIS) as the most stable one with the formation of the Li-AgO compound. PDOS plots depict the hybridization of Li 2s with O 2p and Ag 5s states, resulting in the formation of both Li-O and Li-Ag bonds. Also, the Bader charge analysis validates the bonding of Li at TIS with both Ag and O atoms.

Investigation of Adsorption Behavior of Anticancer Drug on Zinc Oxide Nanoparticles: A Solid State NMR and Cyclic Voltammetry (CV) Analysis.

The present study aims to comprehend the adsorption behavior of a set of anticancer drugs namely 5-fluorouracil (5-FU), doxorubicin and daunorubicin on ZnO nanoparticles (ZnO NPs) proposed as drug delivery systems employing solid state (ss) NMR, FTIR and Cyclic Voltammetry (CV) analysis. FTIR and H MAS ssNMR data recorded for bare ZnO nanoparticle confirmed the presence of adsorbed -OH groups on the surface. C CP-MAS NMR spectra recorded for free and ZnO surface adsorbed drug samples exhibited considerable line broadening and chemical shift changes that complemented our earlier report on UV-DRS and XRD data of surface adsorption in case of 5-FU.

Ag(I) and Au(III) Mercaptobenzothiazole complexes induced apoptotic cell death.

2-Mercaptobenzothiazole (MBT) complexes of Ag(I) and Au(III) were synthesized by wet chemical method. The structural, optical, HNMR, ICP - MS and electrochemical studies of the complexes were carried out. The TUNEL assay studies of Ag(I)MBT and Au(III)MBT complexes on A549 cell line indicated induced apoptosis in the cells.

Environmentally available biowastes as substrate in microbial fuel cell for efficient chromium reduction.

Dual chambered microbial fuel cells with Potassium dichromate (22 g/L, MFC-1) and tannery effluent waste water containing 26 mg/L (MFC-2), 5 mg/L (MFC-3) of Cr(VI) as catholyte, sweet lime waste inoculated by cowdung as anolyte and graphite electrodes were used to reduce toxic Cr(VI) to Cr(III) with simultaneous power generation. Cr (VI) in the cathode chamber reduced to CrO within 24 h. Complete reduction of Cr(VI) from tannery effluents by microbial fuel cell is noticed within 10 days.

l-Alanine capping of ZnO nanorods: increased carrier concentration in ZnO/CuI heterojunction diode.

ZnO nanorods were capped with a simple amino acid, , l-alanine to increase the carrier concentration and improve the performance of ZnO/CuI heterojunction diodes. The effect of l-alanine capping on the morphology, structural, optical, electrochemical and electrical properties of ZnO nanorods had been studied in detail. The stable structure with two equally strong Zn-O coordinate bonds predicted by density functional theory was in agreement with the experimental results of FTIR spectroscopy.

Grand Canonical Monte Carlo coupled multiscale simulation for electrochemical and solvent parameters of silver halide systems in water.

Grand Canonical Monte Carlo methods in conjunction with continuum Multiscale simulation to estimate the hydration energies and surface potentials of silver halides as demonstrated elsewhere is employed by incorporating random distribution of molecules, nearest neighbor distances and hydration numbers. The extent of dehydration during each step and the corresponding variation in the hydration numbers are evaluated, assuming the validity of hard spheres. These estimates are then employed to deduce the redox potential of the reaction viz.

Monte Carlo simulation of electrodeposition of copper: a multistep free energy calculation.

Electrodeposition of copper (Cu) involves length scales of a micrometer or even less. Several theoretical techniques such as continuum Monte Carlo, kinetic Monte Carlo (KMC), and molecular dynamics have been used for simulating this problem. However the multiphenomena characteristics of the problem pose a challenge for an efficient simulation algorithm.

Analysis of electron transfer processes across liquid/liquid interfaces: estimation of free energy of activation using diffuse boundary model.

The evaluation of the free energy of activation pertaining to the electron-transfer reactions occurring at liquid/liquid interfaces is carried out employing a diffuse boundary model. The interfacial solvation numbers are estimated using a lattice gas model under the quasichemical approximation. The standard reduction potentials of the redox couples, appropriate inner potential differences, dielectric permittivities, as well as the width of the interface are included in the analysis.

Condensation of nucleobases at mercury/aqueous solution interface--a structural perspective using hydrogen bonding considerations.

The two-dimensional condensation behavior exhibited by nucleobases at a mercury/aqueous solution interface is analyzed on the basis of their hydrogen-bonded quadruplex structures, and the experimentally observed critical temperatures are rationalized incorporating different types of hydrogen bonding, surface coordination effects, and stacking considerations. The proposed methodology provides a structural basis for the interpretation of critical temperatures and enables the calculation of the same pertaining to different modified nucleobases. The applicability of the procedure to order-disorder transitions of water dipoles at Hg electrodes is also indicated.

A simple simulation methodology for estimation of dehydration energies and surface potentials of concentrated NaCl solutions.

A novel simulation procedure for estimating the dehydration energies of NaCl solutions spanning a wide range of concentrations, which incorporates ionic and molecular sizes, ion-pair formation, etc., is proposed on geometric and phenomenological considerations. The extent of dehydration during each movement of the hydrated molecule is evaluated using the expected and actual displacement of the species and mean nearest-neighbor distances.

Estimation of exchange current density for ferric/ferrous reaction at electrode surfaces--influence of ionic desolvation and dipolar adsorption.

The dependence of the exchange current density of the ferric/ferrous reaction on electrode surfaces has been investigated using the work functions of metals, surface potentials of the reactants, adsorption characteristics of water dipoles, hydration numbers, etc. The extent of dehydration of the reactant species at the reaction zone, as well as the influence of desorption of water dipoles from the electrode surface on the magnitude of exchange current density, is demonstrated.