کد مقاله کد نشریه سال انتشار مقاله انگلیسی ترجمه فارسی نسخه تمام متن
8045691 1519026 2018 8 صفحه PDF سفارش دهید دانلود رایگان
عنوان انگلیسی مقاله ISI
Complexation of quinone species on 2:1 dioctahedral phyllosilicate surfaces
ترجمه فارسی عنوان
مجتمع گونه های کوئینون در سطوح فلوسیلیکات 2: 1 دی اکتاجره ای
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موضوعات مرتبط
مهندسی و علوم پایه علوم زمین و سیارات ژئوشیمی و پترولوژی
چکیده انگلیسی
Aiming at the complexation mechanisms of quinone species on clay minerals, we carried out systematic first-principles molecular dynamics simulations by taking 1,4-benzoquinone and its reduced form including semiquinone and hydroquinone as model molecules. The structures and desorption free energies of quinone complexes on both basal surface and edge surfaces ((010) and (110)) were investigated. The pKas of semiquinone and hydroquinone on edge surfaces were also calculated. Results show that semiquinone and hydroquinone can form inner-sphere complexes on edge surfaces, while benzoquinone cannot replace water ligand of edge Al. In contrast, the three quinone species did not form inner-sphere complexes on interlayer surfaces. The pH dependence of semiquinone and hydroquinone complexation was discussed based on the calculated pKas. Complexation of quinone groups onto clay minerals was weak compared with carboxylic groups in natural organic matters (NOM). The microscopic structures and thermodynamic data obtained in the present research can help understand the interactions between NOM and clay minerals in geological environment and provide primary information for developing molecular level clay mineral-NOM models.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Clay Science - Volume 162, 15 September 2018, Pages 268-275
نویسندگان
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