期刊
MOLECULAR SIMULATION
卷 34, 期 10-15, 页码 1013-1017出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020802235672
关键词
paracetamol; wetting; density functional theory; DMol3-COSMO calculations
资金
- Swiss NSF [200021-109358]
Unrelaxed surface models of several relevant faces of the two polymorphic forms of paracetamol were studied by DMol3-conductor-like screening model (COSMO) calculations. This is a computationally expedient first step towards a more complete study of wettability. Our calculated wetting energies for the different faces show a trend consistent with recent contact angle measurements for paracetamol and water. The orthorhombic (001) and the monoclinic (010) surfaces are the most stable ones in the dry state as well as in the wet state. The COSMO wetting energy for these two surfaces agrees very well with the values deduced from experiment. The calculated COSMO wetting energies for the other, more polar, surfaces are higher and get overestimated by the model.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据