| 초록 |
Molecular modeling of the reaction between alginic acid and metal was performed to understand the mechanism of biosorption. Molecular analysis was used to understand factors, mainly geometrical factors, affecting the biosorption process and to predict equilibrium constants and selectivity constants. COSMO (Conductor-like Screening Model) model was introduced to include the solvent effect. The structures were stabilized and equilibrium constants estimated by molecular analysis were similar with those obtained by experiment. Selectivity order was the order of uptake capacity when the same initial concentration of metals existed in the same system. Selectivity was similar to the reaction governed by kinetic control and could be predicted by the comparison of activation energy between competing reactions. Activation energy was obtained by the energy difference between transition state and reactants or products. Selectivity order predicted from the activation energy was Cd>Zn>Mg which was consistent with experimental order. |
