Alya Technology & Innovation , C/Tres Creus, 236, Centre de Promoció Empresarial, 08203 Sabadell, Barcelona, Spain.
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona , C. Martí i Franquès 1, 08028 Barcelona, Spain.
Langmuir. 2017 Oct 24;33(42):11146-11155. doi: 10.1021/acs.langmuir.7b01967. Epub 2017 Aug 16.
Adsorption on activated carbons of five pharmaceutical molecules (ibuprofen, diclofenac, naproxen, paracetamol, and amoxicillin) in aqueous mixtures has been investigated by molecular simulations using the Grand Canonical Monte Carlo (GCMC) method. A virtual nanoporous carbon model based on polyaromatic units with defects and polar-oxygenated sites was used for this purpose. The simulation results show excellent agreement with available experimental data. The adsorption capacities of the carbons for the five drugs were quite different and were linked, essentially, to their molecular dimensions and atom affinities. The uptake behavior follows the trend PRM > DCF, NPX > IBP > AMX in all the studied structures. This work is a further step in order to describe macroscopic adsorption performance of activated carbons in drug removal applications.
采用巨正则蒙特卡罗（GCMC）方法的分子模拟研究了五种药物分子（布洛芬、双氯芬酸、萘普生、扑热息痛和阿莫西林）在水溶液混合物中在活性炭上的吸附。为此，使用了一种基于具有缺陷和极性含氧位的多环芳烃单元的虚拟纳米多孔碳模型。模拟结果与可用的实验数据吻合得非常好。五种药物在碳上的吸附容量有很大差异，主要与它们的分子尺寸和原子亲和力有关。在所有研究的结构中，吸附行为遵循 PRM > DCF，NPX > IBP > AMX 的趋势。这项工作是为了描述在药物去除应用中活性炭的宏观吸附性能而迈出的进一步的一步。
