Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta, Politecnico di Milano, Milano, Italy.
J Biomed Mater Res A. 2010 Mar 15;92(4):1382-91. doi: 10.1002/jbm.a.32483.
The surface hydration of some crystalline polymeric (bio)materials is investigated at room temperature using molecular mechanics and molecular dynamics techniques through the statistical distribution of the water molecules as a function of their distance from the surface atoms. Considering different crystalline polymers such as polyethylene, poly(vinylidene fluoride), and poly(m-phenylene isophthalamide), and in particular their different crystal faces, we can take into account unlike surface chemistries and their subnanoscale topologies. Such features are ultimately related to the intermolecular forces between the exposed groups of the specific crystal face and the water molecules, and those among the polymer chains, which also affects the thermal motion of the surface repeat units. We find that the parallel grooves and depressions that can be formed at the surface by the ordered hydrophobic chains may trap the nearest water molecules at short times, unless the (sub) nanoscale pattern is effectively blurred by the thermal motion of the surface units.
使用分子力学和分子动力学技术，通过水分子距离表面原子的距离的统计分布，研究了一些结晶聚合物（生物）材料在室温下的表面水合作用。考虑到不同的结晶聚合物，如聚乙烯、聚偏二氟乙烯和聚间苯二甲酰间苯二胺，特别是它们不同的晶体面，可以考虑不同的表面化学性质和亚纳米级拓扑结构。这些特征最终与特定晶体面暴露基团与水分子之间以及聚合物链之间的分子间力有关，这也会影响表面重复单元的热运动。我们发现，有序疏水链在表面形成的平行凹槽和凹陷可能在短时间内捕获最近的水分子，除非表面单元的热运动有效地模糊了（亚）纳米级图案。
