DFT Studies on the Antiradical Potential of Phenolic Compounds

Phenolic compounds are a class of hazardous substances for human.To study the antiradical potential of a series of phenolic compounds from the aspect of position and substituent type,phenol,o⁃dihydroxybenzene(ODB),m⁃dihydroxybenzene(MDB),p⁃dihydroxybenzene(PDB),paranitrophenol(PNP),and o⁃chlorophenol(OCP)were selected as typical targets.In addition,to elucidate the degradation discrepancy of phenolic compounds,quantum chemical calculations(QCCs)were obtained using the B3LYP method along with a 6-311G(d,p)basis set.Calculations indicate that phenol,ODB,MDB,and PDB,with electron⁃donating groups,exhibited high antiradical potential,while PNP and OCP,with electron⁃withdrawing groups,exhibited low antiradical potential.The chemical indices calculations show that para⁃compounds and ortho⁃compounds had high antiradical ability.Moreover,phenol,ODB,MDB,and PDB possessed higher bond dissociation enthalpy(BDE)and lower adiabatic ionization potential(AIP)values compared with those of OCP and PNP.Medium effects,even in vacuo,were also taken into account to reveal the antiradical ability of phenolic compounds.

Inactivation of Cryptosporidium by ozone and cell ultrastructures

The fluorescence staining method and scanning electron microscopy （SEM） were used to study the effect of ozone （O3） inactivating Cryptosporidium in water and cell ultrastructures variation to shed light on the mechanism of inactivation preliminarily. Results indicated that O3 had a stronger inactivating capability. When the concentration of O3 was above 3.0 mg/L and the contact time was up to 7 min, a significant inactivating effect could be achieved. The turbidity on inactivation effects was also found to be statistically significant in artificial water. With increases in turbidity, the inactivating effect decreased. Inactivation rate improved with a temperature increase from 5 to 25℃, but decreased beyond this. The inactivating capability of O3 was found to be stronger under acidic than that under alkalic conditions. When the concentration of organic matter in the reaction system was increased, the competition between Cryptosporidium and organics with O3 probably took place, thereby reducing the inactivation rate. In addition, the cellular morphology of Cryptosporidium varied with different contact times. At zero contact time, cells were rotundity and sphericity, at 60 sec they became folded, underwent emboly, and burst at 480 sec, the cell membrane of Cryptosporidium shrinked and collapsed completely.

Removal of dissolved oxygen from water using a Pd-resin based catalytic reactor

The removal of dissolved oxygen(DO)from water was studied experimentally in a Pd-resin base catalyst reactor using purified hydrogen gas as a reducing agent.The effects of various operating conditions,such as hydrogen and waterflow rates,height of the catalytic resin bed,temperature,pH value and run time,on the removal of DO,had been studied extensively.The results shows that DO could be removed by the reactor from ppm to ppb levels at ambient temperature.Increases of temperature,H2 gas rate and the height of the catalytic resin were helpful to improve the DO removal rate.The change of pH value from 4 to 12 resulted in no effect on DO removal.Reaction time was the key factor to control the DO removal efficiency.Only when the reaction time was longer than 2.3 minutes under the experimental conditions,could a very low DO level be achieved.