Wahlberg Nanna, Madsen Anders Ø, Mikkelsen Kurt V
Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100, Copenhagen Ø, Denmark.
Department of Pharmacy, University of Copenhagen, Universitetsparken 2, 2100, Copenhagen Ø, Denmark.
J Mol Model. 2018 Jun 9;24(7):156. doi: 10.1007/s00894-018-3657-0.
We have investigated the mechanism of the nucleation of acetaminophen on poly(methyl-methacrylate) and poly(vinyl-acetate) utilizing a combination of quantum mechanical computations and electrostatic models. We have used a heterogeneous dielectric solvation model to determine the stability of different orientations of acetaminophen on polymer surfaces. We find that for the nucleation of acetaminophen on the polymer surfaces in vacuum, the most stable orientation is a flat orientation. For the nucleation process in solution where acetaminophen and the polymer surface are surrounded by a solvent, we find that the heterogeneous dielectric solvation model predicts that a sideways orientation is the most stable orientation.
我们利用量子力学计算和静电模型相结合的方法，研究了对乙酰氨基酚在聚甲基丙烯酸甲酯和聚醋酸乙烯酯上的成核机制。我们使用了非均相介电溶剂化模型来确定对乙酰氨基酚在聚合物表面不同取向的稳定性。我们发现，对于在真空中聚合物表面上对乙酰氨基酚的成核，最稳定的取向是平躺取向。对于在溶液中的成核过程，其中对乙酰氨基酚和聚合物表面被溶剂包围，我们发现非均相介电溶剂化模型预测侧向取向是最稳定的取向。
