Seven Zn-dithiocarbamate complexes were suggested as corrosion inhibitors. Density functional theory (DFT) was used to predict the ability of inhibition. Room temperature conditions applied suggest optimization complexes, physical properties, and parameters. In addition, HOMO, LUMO, dipole moment, energy gap, other parameters compare inhibitors efficiency. Gaussian 09 software with LanL2DZ basi...

electrostatic potential as well as the local volume charge density are computed for a macromolecule by solving the poisson-boltzmann equation (pbe) using the finite element method (fem). as a verification, our numerical results for a one dimensional pbe, which corresponds to an infinite-length macromolecule, are compared with the existing analytical solution and good agreement is found. as a ma...

Experiments were carried out in a pilot-scale pulverized coal combustor at the Energy and Environmental Research Center (EERC) burning a Powder River Basin (PRB) subbituminous coal. A scanning mobility particle sizer (SMPS) and an electrical low-pressure impactor (ELPI) were used to measure the particle size distributions (PSDs) in the range of 17 nm to 10 microm at the inlet and outlet of the ...

Despite the importance of stacking interactions between ligands and aromatic amino acid side chains in binding sites, it is still unclear how such can be optimized context design. I will present highly-accurate computed interaction energies for parallel stacked dimers pharmaceutically relevant heterocycles. The trends that are observed described using a combination known descriptors dispersion ...

this paper is a density functional theory (dft) calculation of intramolecular proton transfer (ipt) in 6-hydroxypicolinic acid (6hpa, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. the transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. the planar and non-planar dimer forms of 6hpa keto and enol, respectively, were also studied i...

Electrostatic Precipitators (ESP) are most important device used to control the pollution by collecting dust particles present on flue gases. In power plants, Coal used in Indian thermal power stations is of inferior grade, at power plant flue gas is often treated with a series of chemical process and scrubbers, having low calorific value (3500-4500)kcal/kg and high ash content due to drift ori...

Electrostatic precipitators (ESP) and fabric filters (FF) are the main air pollution control equipment utilized to clean dust laden fumes from utility boilers. The choice among these systems depends on specific site conditions such as dust characteristics, required efficiency, gas flowrate and temperature. ESP are generally characterized by higher capital investments and lower operating charges...

As one of the effective control devices of air pollutants, the wet electrostatic precipitator (ESP) is an effective technique to eliminate acid mist and fine particles that are re-entrained in a collection electrode. However, its collection efficiency can deteriorate, as its operation is subject to water-induced corrosion of the collection electrode. To overcome this drawback, we modified the w...

Executive Summary Performance evaluation of a pulse-jet baghouse operating with AirPol's Gas Suspension Absorption (GSA) process was conducted at TVA's Center for Emissions Research (CER) facility. The baghouse filtered approximately 5000 acfm of flue gas and was operated in two different configurations: in parallel with the electrostatic precipitator (ESP) at an air-to-cloth of 4.0 acfm/ft2 an...

Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...