Computationally Designed Perrhenate Ion Imprinted Polymers for Selective Trapping of Rhenium Ions,ACS Applied Polymer Materials

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Computationally Designed Perrhenate Ion Imprinted Polymers for Selective Trapping of Rhenium Ions
ACS Applied Polymer Materials ( IF 4.4 ) Pub Date : 2020-06-23 , DOI: 10.1021/acsapm.0c00337
Samuel Kassahun Mamo ₁ , Mathieu Elie ₁ , Mark G. Baron ₁ , Jose Gonzalez-Rodriguez ₁

Affiliation

Computationally designed ion imprinted polymers (IIPs) were synthesized for selective binding of the perrhenate ion from CMSX-4 superalloy leach solutions. A library of functional monomers was screened using density functional theory (DFT) based on their binding energy with the perrhenate ion. DFT calculations were also employed to determine the template:monomer ratio of 1:2 from binding energy calculation of the complex formed, and perrhenate ion formed the most stable complex with protonated 4-vinylpyridine (4VP) at a 1:2 molecular ratio. An optimum imprinting ratio of 2:4:40 for the functional monomer:cross-linker:perrhenate ion template was calculated using molecular dynamics simulation of a fixed number of component molecules in periodic boundary and isothermal conditions (NVT-molecular dynamics) using MM+ force field. The perrhenate ion selective IIPs were synthesized via bulk polymerization, and combinatorial screening of the imprinting porogen composition was employed to compliment the computational screening. The resulted IIPs showed fast kinetics, high binding capacity (122 mg Re/g polymer), and adsorption processes governed by pseudo-second-order kinetics. The IIP synthesized using 4-vinylpyridine and ethylene glycol dimethyl acrylate (EGDMA) show superior selectivity toward perrhenate ions in the presence of the oxides, hydroxides, and chlorides of Al, Co, Cr, Hf, Mo, Ni, Ta, Ti, and W in the feed leach solution at pH = 7.0. The perrhenate ion IIPs demonstrated excellent chemical and physical stability toward extreme acidic stripping conditions and storage for an extended period. Therefore, the use of perrhenate ion imprinted polymers for separation as part of the industrial recycling of rhenium from superalloy leach solutions is recommended.

中文翻译：

计算设计的高r酸盐离子印迹聚合物，用于离子的选择性捕获

合成了计算设计的离子印迹聚合物（IIP），用于从CMSX-4高温浸出溶液中选择性结合高per酸根离子。基于功能单体与高r酸盐离子的结合能，使用密度泛函理论（DFT）筛选了功能单体库。DFT计算还用于根据形成的络合物的结合能计算确定模板与单体的比例为1：2，高per酸根离子与质子化的4-乙烯基吡啶（4VP）形成的最稳定的络合物的分子比率为1：2。通过使用MM +力在周期性边界和等温条件下（NVT-分子动力学）对固定数量的组成分子进行分子动力学模拟，计算出功能性单体：交联剂：高hen酸离子模板的最佳印迹比为2：4：40领域。通过本体聚合合成高per酸根离子选择性IIP，然后对印迹成孔剂组合物进行组合筛选，以补充计算筛选。所得的IIPs表现出快速的动力学，高的结合能力（122 mg Re / g聚合物）以及受拟二级动力学控制的吸附过程。使用4-乙烯基吡啶和乙二醇丙烯酸二甲酯（EGDMA）合成的IIP在Al，Co，Cr，Hf，Mo，Ni，Ta，Ti和Ti的氧化物，氢氧化物和氯化物的存在下对高per酸根离子表现出优异的选择性。 pH = 7.0的进料浸出溶液中的W。高r酸根离子IIPs在极端的酸性汽提条件和长期保存下具有出色的化学和物理稳定性。因此，

更新日期：2020-08-14

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