Field tests were carried out in a subcritical coal-fired power plant co-firing coal and sludge to analyze the emission characteristics of gaseous particulate mercury. EPA30B method was applied determine mercury speciation different positions flue gas, including inlet outlet selective catalytic reduction DeNOX system (SCR) electrostatic precipitator (ESP); PM10 (with aerodynamic diameter ≤10 μm)...

Isocyanide-nitrile rearrangement has long been a continuing and interesting topic. A series of nitriles isocyanides with the substituents R = -AlH2, -BeH, -BH2, -C≡CH, -CF3, -CH3, -Cl, -C≡N, -COOH, -F, -H, Li, -MgH, -Na, -NH2, -NO2, -OH, -PH2, -SH, -SiH3, -CH CH2 were investigated systematically based on full optimization at B3LYP-D3(BJ)/def2-QZVP level, isomerization energies from R–C≡N to:C N...

Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone procedure because it depends on numerous input parameters. To overcome these problems, the R.E.D. Too...

Molecular modelling is routinely employed to assign 3D structures to collision cross sections (CCSs) derived from ion mobility mass spectrometry experiments (IM-MS). The assignment of model structures to the experimental CCSs remains an ambiguous task, where one of several methods may be used to obtain a CCS from a given set of coordinates. The most reliable of the commonly used techniques, the...

Accurate, yet simple and efficient, formulae are presented for calculation of the electrostatic potential (ESP), electric field (EF) and electric field gradient (EFG) from the aspherical Hansen-Coppens pseudoatom model of electron density [Hansen & Coppens (1978). Acta Cryst. A34, 909-921]. They are based on the expansion of |r' - r|(-1) in spherical harmonics and the incomplete gamma function ...

We present numerical analyses of two-dimensional electrohydrodynamic (EHD) flows a dielectric liquid between wire electrode and two plate electrodes with Poiseuille flow, using direct simulation global stability analysis. Both conduction injection mechanisms for charge generation are considered. In this work we focused on the intensity cross-flow studied EHD without cross-flow, weak strong cros...

Abstract. Infrared (IR) spectroscopy is a direct measurement technique for chemical characterization of aerosols that can be applied without solvent extraction thermal treatment priori. This has been used speciation, source apportionment, and detailed the complex organic fraction atmospheric particles. Currently, most IR analyses are performed by transmission through porous membranes on which p...

BACKGROUND Endometrial stem/progenitor cells contribute to the cyclical regeneration of human endometrium throughout a woman's reproductive life. Although the candidate cell populations have been extensively studied, no consensus exists regarding which endometrial population represents the stem/progenitor cell fraction in terms of in vivo stem cell activity. We have previously reported that hum...

Diesel particulate filter (DPF) has been established as a key technology in reducing diesel particulate emission. However, technological improvements to pressure drop, durability, and insufficient collection efficiency for nano-particles are still required. Electrostatic precipitator (ESP) is another leading technology used in exhaust treatment but it is currently limited to applications for st...

Lithium cation solvation structures [Li(S)(n=1-4)](+) with ligands of cyclic or noncyclic carbamate-modified disiloxanes are optimized at B3LYP level of theory and compared to their corresponding simplified carbamates and to the organic carbonates ethylene carbonate (EC) and dimethyl carbonate (DMC). The electrostatic potentials (ESP) of these investigated carbonyl-containing solvents are mappe...