Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation.,The Journal of Physical Chemistry B

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Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-09-15 , DOI: 10.1021/acs.jpcb.0c05657
Darya L Gurina ₁ , Yury A Budkov _{1,

2} , Mikhail G Kiselev ₁

Affiliation

Fully atomistic molecular dynamics simulations are employed to study impregnation of the poly(methyl methacrylate) (PMMA) matrix with carbamazepine (CBZ) in supercritical carbon dioxide. The simulation box consists of 108 macromolecules of the polymer sample with the polymerization degree of 100, 57 molecules of CBZ, and 242,522 CO₂ molecules. The simulation is performed at 333 K and 20 MPa. It is found that by the end of the simulation, the CBZ uptake reaches 1.09 wt % and 50 molecules are sorbed by PMMA. The main type of interaction between PMMA and CBZ is hydrogen bonding between the carbonyl oxygen of PMMA and the hydrogen atoms of the CBZ NH₂-group. At the polymer surface, CBZ exists not only in the molecular form, as inside the polymer and in the bulk solution, but also in the form of dimers and trimers. The energy of formation of the hydrogen-bonded complexes is estimated within ab initio calculations.

中文翻译：

卡马西平在超临界二氧化碳中浸渍聚甲基丙烯酸甲酯的分子动力学模拟。

完全原子分子动力学模拟用于研究超临界二氧化碳中卡马西平（CBZ）对聚甲基丙烯酸甲酯（PMMA）基质的浸渍。模拟盒由聚合度为100的108个高分子样品，57个CBZ分子和242,522个CO ₂分子组成。模拟是在333 K和20 MPa下进行的。发现到模拟结束时，CBZ吸收达到1.09 wt％，PMMA吸收了50个分子。PMMA和CBZ之间相互作用的主要类型是PMMA的羰基氧与CBZ NH ₂的氢原子之间的氢键-组。在聚合物表面，CBZ不仅以分子形式存在，如在聚合物内部和本体溶液中，而且还以二聚物和三聚物的形式存在。氢键配合物的形成能量是从头算计算得出的。

更新日期：2020-09-24

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