不同表面极性基团数量的羧基羟肟酸在一水硬铝石（010）和高岭石（001）表面浮选性能的理论评估。
Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001).
机构信息
College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, People's Republic of China.
出版信息
J Mol Model. 2013 Aug;19(8):3135-42. doi: 10.1007/s00894-013-1843-7. Epub 2013 Apr 23.
The adsorption behaviors of three carboxyl hydroxamic acids on diaspore (010) and kaolinite (001) have been studied by density functional theory (DFT) and molecular dynamics (MD) method. The results indicated that carboxyl hydroxamic acids could adsorb on diaspore surface by ionic bonds and hydrogen bonds, and adsorb on kaolinite surface by hydrogen bonds. The models of carboxyl hydroxamic acids adsorbed on diaspore and kaolinite surfaces are proposed.
采用密度泛函理论（DFT）和分子动力学（MD）方法研究了三种羧酸羟肟酸在一水硬铝石（010）和高岭石（001）表面的吸附行为。结果表明，羧酸羟肟酸可以通过离子键和氢键吸附在一水硬铝石表面，通过氢键吸附在高岭石表面。提出了羧酸羟肟酸在一水硬铝石和高岭石表面吸附的模型。
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