Search results for: K. Bolton

Authors: R. C. J. Mphahlele, K. Bolton, H. Kasaini

Abstract:

Empirical force fields and density functional theory (DFT) was used to study the binding energies and structures of methylamine on the surface of activated carbons (ACs). This is a first step in studying the adsorption of alkyl amines on the surface of functionalized ACs. The force fields used were Dreiding (DFF), Universal (UFF) and Compass (CFF) models. The generalized gradient approximation with Perdew Wang 91 (PW91) functional was used for DFT calculations. In addition to obtaining the aminecarboxylic acid adsorption energies, the results were used to establish reliability of the empirical models for these systems. CFF predicted a binding energy of -9.227 (kcal/mol) which agreed with PW91 at - 13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72 (kcal/mol). However, the CFF binding energies for the amine to ester and ketone disagreed with PW91 results. The structures obtained from all models agreed with PW91 results.

Keywords: Activated Carbons, Binding energy, DFT, Force fields.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1898

Authors: Shirin Shafaei, James R. Bolton, Mohamed Gamal El Din

Abstract:

Ultraviolet (UV) disinfection causes damage to the DNA or RNA of microorganisms, but many microorganisms can repair this damage after exposure to near-UV or visible wavelengths (310–480 nm) by a mechanism called photoreactivation. Photoreactivation is gaining more attention because it can reduce the efficiency of UV disinfection of wastewater several hours after treatment. The focus of many photoreactivation research activities on the single species has caused a considerable lack in knowledge about complex natural communities of microorganisms and their response to UV treatment. In this research, photoreactivation experiments were carried out on the influent of the UV disinfection unit at a municipal wastewater treatment plant (WWTP) in Edmonton, Alberta after exposure to a Medium-Pressure (MP) UV lamp system to evaluate the effect of environmental factors on photoreactivation of microorganisms in the actual municipal wastewater. The effect of reactivation fluence, temperature, and river water on photoreactivation of total coliforms was examined under indoor conditions. The results showed that higher effective reactivation fluence values (up to 20 J/cm²) and higher temperatures (up to 25 °C) increased the photoreactivation of total coliforms. However, increasing the percentage of river in the mixtures of the effluent and river water decreased the photoreactivation of the mixtures. The results of this research can help the municipal wastewater treatment industry to examine the environmental effects of discharging their effluents into receiving waters.

Keywords: Photoreactivation, reactivation fluence, river water, temperature, ultraviolet disinfection, wastewater effluent.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1355