The radical reaction position was calculated by varying the calculation level for ACEL and ANT, which are detected with the highest frequency and concentration in PAHs pollution sites. The results of each calculation level were compared and evaluated with the existing literature. HF, B3LYP, B3LYP-D, and MP2 were used as the method for each level used for calculation. Except for HF, the MK charge by B3LYP, B3LYP-D, and MP2 was consistent with the experimental results. It was found that the dispersion effect was negligible in the calculation of ACEL and ANT because the calculation results by the B3LYP and B3LYP-D methods were the same. In particular, it was found that the MK charge calculation result by MP2 agrees well with the product/PAH ratio obtained as a result of the experiment. Considering the calculation cost, it would be preferable to use B3LYP to predict the radical reaction site of ACEL and ANT. However, considering the product/PAH ratio, it takes more time to calculate, but it is judged that it is better to use the MP2.

The intermediate product resulting from the radical degradation experiment of PCE and the atomic charge gained through Gaussian03W were compared against each other. The result was that the ratio of PCE radical degradation was almost 98% or higher after the 9 hr point in reaction time. The reaction speed constant was 0.16 hr-1 and it followed the first reaction. We could see that at each location of the PCE molecule, dechlorination happened at a point where the negative atomic charge was the greatest. Moreover, the intermediate product of PCE radical degradation that was confirmed in the experiment and literature coincided exactly with the intermediate product in the atomic charge calculation. Therefore, when the atomic charge is calculated, the radical degradation pathway of the organic chlorine compound could be forecast.

This study investigated reusability of costly guard column by ultrasonic. It also investigated various effects that affect to guard column generation by ultrasonic. When investigated 30 KHz of frequency, area of ascorbic acid is 73.0% compared to unused guard column. As a result of investigation of effect of pH, guard column by ultrasonic is effective at alkali area. As a result of investigation of solvent effect, when ethanol is used, generation rate is 81.9% as of peak area compared to the case of analysis in un used column. From the result, it indicates that regenerated guard by ultrasonic is reusable.

Step feed process was analyzed stoichiometrically for the optimal operation conditions in this study. In case of optimal operation conditions, minimum R (sludge recycling) value, r (internal recycling ratio) value, and n (influent allocation ratio) value for the step feed process to acquire the maximum TN removal efficiency were identified by theoretical analysis. Maximum TN removal efficiency, based on stoichiometric reaction, can be obtained by controlling n value for the step feed process.

One of the popular domestic sewage treatment process (called step feed oxic-anoxic-oxic process) for nitrogen removal was analyzed in this study by theoretical analysis based on the nitrification and denitrification reaction. Total nitrogen removal efficiency was suggested by considering influent qualities(i.e., ammonia, nitrite, nitrate, alkalinity, and COD). Total nitrogen removal efficiency depends on r (influent allocation ratio). In the case that all influent components are enough, the total nitrogen removal follows equation 100-b/(1+b), when r is 1/(1+b). Finally, it can be concluded that step feed oxic-anoxic-oxic process could be effective for nitrogen removal.

Each four polycyclic aromatic hydrocarbons (PAHs) was reacted with OH radical at 1.5 Å distance by CAChe MOPAC 2000 program. These results were compared to those reported experimental results. Reaction positions of all four PAHs corresponded with predicted positions in which ⊿E(HOMO-LUMO) was approximately 4.7. Finally oxygen of OH radical combined with PAH and quinone form of products were produced. These results indicate that the proposed determining the ⊿E(HOMO-LUMO) can be effectively applied to predict reaction position of recalcitrant compounds such as dioxins, PCBs, POPs, and etc.

Anoxic-oxic process were analyzed numerically for the each unit and final TN effluent by Water Quality Management(WQM) model and the results were compared data from these sewage or wastewater treatment plants. No bugs and logic error were occurred during simulation work. All of the simulation results tried to two times were obtained and both results were almost same thus this model has good reappearance. A few of simulation results were deviated with measured data because lack of influent water qualities are reported however simulation results have wholly good relationship with measured data. Also each unit of simulation result was kept good relationship with that of measured data therefore this WQM model has good reliance. Finally, WQM model predicts final TN effluent within ±4.1 ㎎/ℓ.