使用 pKa 数学模型对用于 SO2 捕集过程的胺基吸收剂进行多目标评估,ACS Omega

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使用 pKa 数学模型对用于 SO2 捕集过程的胺基吸收剂进行多目标评估
ACS Omega ( IF 3.7 ) Pub Date : 2022-01-11 , DOI: 10.1021/acsomega.1c05766
Dongliang Wang _{1,

2} , Jiangpeng Xie _{1,

2} , Guixian Li _{1,

2} , Wenliang Meng _{1,

2} , Jingwei Li _{1,

2} , Delei Li ₃ , Huairong Zhou _{1,

2}

Affiliation

筛选高效、低能耗的吸收剂对于捕获 SO ₂至关重要。本研究从机理、模型、计算、验证和分析方法等方面筛选出性能较好的吸收剂。乙二胺 (EDA)、哌嗪 (PZ)、1-(2-羟乙基)哌嗪 (HEP)、1,4-双(2-羟乙基)哌嗪 (DIHEP) 和 1-的_酸度系数 (p Ka ) 值(2-羟乙基)-4-(2-羟丙基)哌嗪(HEHPP)通过量子化学方法计算。_{胺基 SO 2中每个胺的 SO}₂循环吸收能力 (α _c )的数学模型捕获过程是基于溶液的电中性构建的。另一个解吸反应热 ( Q _des ) 模型也是基于 van't Hoff 方程建立的。相应地，计算了上述五种二胺的α _c和Q _{des ，并用实验数据进行了验证。}结果表明，二胺的α _c随p K _a值的增加而变化，而p K _a值的增加直接导致Q _des的变化。上述五种二胺的α _c顺序为EDA > PZ > HEHPP > HEP > DIHEP，Q _des是 EDA > PZ > HEHPP > DIHEP > HEP。_{α c}和Q _des之间的多目标分析表明，不建议简单地追求更高的 α _c而忽略Q _des是不可取的。_{复合四元系吸收剂的αc}范围比单一三元系吸收剂更广，是吸收剂发展的方向。该研究有望加强对烟气中胺基 SO _{2捕获工艺的吸收剂筛选。}

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Multiobjective Evaluation of Amine-Based Absorbents for SO2 Capture Process Using the pKa Mathematical Model

The screening of high-efficiency and low-energy consumption absorbents is critical for capturing SO₂. In this study, absorbents with better performance are screened based on mechanism, model, calculation, verification, and analysis methods. The acidity coefficient (pK_a) values of ethylenediamine (EDA), piperazine (PZ), 1-(2-hydroxyethyl)piperazine (HEP), 1,4-bis(2-hydroxyethyl)piperazine (DIHEP), and 1-(2-hydroxyethyl)-4-(2-hydroxypropyl)piperazine (HEHPP) are calculated by quantum chemical methods. A mathematical model of the SO₂ cyclic absorption capacity per amine (α_c) in the amine-based SO₂ capture process is built based on the electroneutrality of the solution. Another model of desorption reaction heat (Q_des) is also built based on the van’t Hoff equation. Correspondingly, α_c and Q_des of the above five diamines are calculated and verified with the experimental data. The results show that α_c of the diamine changes with the increase in the pK_a value, and the increase in the pK_a value directly leads to changes in Q_des. The order of α_c of the above five diamines is EDA > PZ > HEHPP > HEP > DIHEP, and the order of Q_des is EDA > PZ > HEHPP > DIHEP > HEP. The multiobjective analysis between α_c and Q_des suggests that it is not advisable to simply pursue a higher α_c while ignoring Q_des. The compound quaternary system absorbent has a wider range of α_c than the single ternary absorbent, which is the direction of absorbent development. This study is expected to strengthen absorbent screening for the amine-based SO₂ capture process from flue gas.

更新日期：2022-01-25

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