화학공학소재연구정보센터
  • 용액속 화학반응 모델링 관련 질문(반응속도계수)
  •  O Al-quimista  (2019/03/05)추천0   조회수6872
  • 화학반응을 미분방정식으로 표현하는 방법에 대하여 질문이 있습니다.


    질산의 해리를 예로 들어 보겠습니다.

     

    HNO3 <--> NO3- + H+


    위 식에서 정반응과 역반응의 reaction rate coefficient를 각각 k1 k2로 두겠습니다.


    그러면 아래와 같은 미분방정식으로 위 화학반응을 표현할 수 있습니다.

     


    d[HNO3]/dt = -k1[HNO3] + k2[H+][NO3-]

    d[NO3-]/dt = k1[HNO3] - k2[H+][NO3-]

    d[H+]/dt = k1[HNO3] - k2[H+][NO3-]

     

    위 해리식에서 평형점은 평형상수 K = k1/k2로 결정됩니다.

     
    이 미분방정식 모델을 이용해서 이온의 몰농도 변화를 추적하려고 합니다.

     

    그런데 반응속도상수 k를 찾기가 너무 힘이 듭니다. 
    (질산은 산해리계수가 잘 나와있긴한데 다른반응식을 찾아야해서요 
    2 Fe(+++) + 3 HPO4(--) -> Fe2(HPO4)3 같은 식 등 등)

    1. 혹시 이런 k값들을 찾을 수 있는 방법이 있을까요?(거대 database라던가)

     


    2. 이걸 Kf/Kb가 Ksp니까
    ,

    Kf를 K로, Kb를 그냥 1로 놓고 
    (즉, 속도보다는 정반응 역반응의 비율에만 집중해서)하려고 하는데, 이런식으로 모델링하는게 가능할까요

    3. 이런 용액 내에서의 반응모델 관련해서 다른 연구자들이 어떻게 했는지, 이런 분야가 있다면 논문 검색 키워드는 뭐가 좋을까요?

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