Grelska Joanna, Jurkiewicz Karolina, Nowok Andrzej, Pawlus Sebastian
A. Chełkowski Institute of Physics, University of Silesia in Katowice, 75 Pułku Piechoty 1, 41-500 Chorzów, Poland.
Department of Experimental Physics, Wrocław University of Science and Technology, Wybrzeże Stanisława Wyspiańskiego 27, 50-370 Wrocław, Poland.
Phys Rev E. 2023 Aug;108(2-1):024603. doi: 10.1103/PhysRevE.108.024603.
Molecular dynamics simulations supported by x-ray-diffraction experimental data were utilized to demonstrate how replacing the cyclic ring with the phenyl one in molecules of alcohols significantly differentiates their nanostructure by reducing the number of H-bonded clusters. Besides, molecules in the phenyl alcohols associate themselves in clusters via phenyl ring organization which likely is the result of OH⋯π and π⋯π interactions. Thus, at room temperature, the supramolecular structure of phenyl alcohols is more heterogeneous and governed by the formation of various clusters arising due to three types of interactions, while in cyclic alcohols, the H bonding controls the association of molecules. We believe that our methodology could be applied to better understand the fundamental process of association via H bonding and the competitive aggregation caused by phenyl rings.
利用由X射线衍射实验数据支持的分子动力学模拟，来证明在醇分子中用苯基取代环状环如何通过减少氢键簇的数量来显著区分它们的纳米结构。此外，苯基醇中的分子通过苯环组织聚集形成簇，这可能是OH⋯π和π⋯π相互作用的结果。因此，在室温下，苯基醇的超分子结构更加不均匀，由三种相互作用产生的各种簇的形成所支配，而在环状醇中，氢键控制分子的缔合。我们相信，我们的方法可以应用于更好地理解通过氢键缔合的基本过程以及由苯环引起的竞争性聚集。
