대한환경공학회지 (Journal of Korean Society of Environmental Engineers)

  • 제35권7호
  • /
  • Pages.457-463
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  • 2013
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  • 1225-5025(pISSN)
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  • 2383-7810(eISSN)
대한환경공학회 (Korean Society of Environmental Engineers)
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DFT 계산을 활용한 Sulfonamide계 항생물질의 활성탄 흡착에 관한 연구

A Study on the Adsorption of Sulfonamide Antibiotics on Activated Carbon Using Density Functional Theory

  • Jo, Jun-Ho (Department of Environmental Engineering, Changwon National University) ;
  • Lim, Dong-Hee (Fuel Cell Research Center, Korea Institute of Science and Technology) ;
  • Seo, Gyu Tae (Department of Environmental Engineering, Changwon National University)
  • 투고 : 2013.04.30
  • 심사 : 2013.06.07
  • 발행 : 2013.07.30
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초록

본 연구는 수계에 잔류된 미량오염물질이 활성탄 여과공정을 통해 제거되는 메커니즘을 파악하고자 입상활성탄(GAC)을 이용하여 sulfonamide계 항생물질(SAs)에 대한 흡착제거 실험 및 Density functional theory (DFT)를 활용한 흡착 모델링 계산을 수행하였다. 활성탄 흡착실험결과 1시간 및 24시간 동안의 흡착 제거율은 각각 68.4~90.7% 그리고 99.0~99.9%로 나타났으며, 두 가지 경우 모두 흡착 제거율의 크기는 sulfamethazine (SMZ) > sulfathiazole (STZ) > sulfamethoxazole (SMTZ)의 순으로 높게 나타났다. DFT 흡착 모델링 계산 결과에서는, graphene 모형에 대한 SAs의 결합 형태는 SAs의 공통부분인 4-aminobenzenesulfonamide 고리 부분을 통하여 안정된 흡착형태를 나타내었으며, SMTZ의 경우에는 반대쪽 고리인 3-methyl-1,2-oxazol-5-amine 고리 부분과의 결합이 우세한 것으로 나타났다. 또한 흡착물의 형태가 보존되는 흡착모형에서의 흡착에너지는 SMZ, STZ, 그리고 STMZ가 각각 -4.91, -4.64, 그리고 -4.62 eV로 나타났다(흡착에너지 강도: SMZ > STZ > STMZ). 이는 흡착제거실험에서 측정된 흡착제거율 크기와도 일치되는 경향을 나타낸다. 또한, SAs 물질이 분해되면서 흡착될 때 발생될 수 있는 구조상의 특성 변화에 대한 정보를 나타내었다.

The removal of sulfonamide antibiotics (SAs) by activated carbon was investigated by using granular activated carbon (GAC) tests and density functional theory (DFT) simulations. The GAC absorption tests show the removal efficiency of 68.4~90.7% and 99.0~99.9% in 1 and 24 hours, respectively. In both GAC tests, the removal efficiency of sulfamethazine (SMZ) was the highest followed by those of sulfathiazole (STZ) and sulfamethoxazole (SMTZ): SMZ > STZ > SMTZ. In DFT adsorption simulations, we found that the 4-aminobenzenesulfonamide parts of SMZ and STZ and the 3-methyl-1,2-oxazol-5-amine part of SMTZ are preferentially adsorbed on the edges of graphene model, provided that the adsorbates keep their structures without dissociation upon adsorption process. The adsorption energies of SMZ, STZ, and SMTZ are -4.91, -4.64, and -4.62 eV, respectively. This adsorption strength (SMZ > STZ > STMZ) agrees with the trend of the removal efficiency of SAs by GAC. In addition, dissociative adsorption configurations of SAs are discussed.

키워드

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