Faculty of Physics, A. Mickiewicz University, Poznań, Poland.
J Chem Phys. 2011 Aug 21;135(7):074508. doi: 10.1063/1.3626128.
Molecular dynamics simulations have been performed on the high temperature phase of the bis-thiourea pyridinium nitrate inclusion compound. Three different potential models have been tested. In the three cases, the analysis of the centre of mass motion of pyridium cations indicates that they do not diffuse along the channels. However, only the potential including a specific hydrogen bonding interaction provides a description of the in-plane cation reorientation in reasonable agreement with the experimental results deduced from quasielastic neutron scattering (QENS) measurements. This model shows that the pyridinium cation reorients among three non-equivalent positions and gives reorientational correlation times comparable to those extracted from the QENS data. We conclude that the particular geometry of this reorientation is due to the formation of hydrogen bonds of different strength between the pyridinium cation of the guest sublattice and the host sublattice.
对双硫脲吡啶硝酸盐包合物的高温相进行了分子动力学模拟。测试了三种不同的势能模型。在这三种情况下，对吡嗪阳离子质心运动的分析表明它们不会沿着通道扩散。然而，只有包括特定氢键相互作用的势能才能提供与从准弹性中子散射(QENS)测量推断出的实验结果合理一致的平面内阳离子重取向描述。该模型表明，吡啶阳离子在三个非等效位置之间重新取向，并给出与从 QENS 数据中提取的可比较的重新取向相关时间。我们得出结论，这种重取向的特殊几何形状是由于客体亚晶格和主体亚晶格之间的吡啶阳离子形成了不同强度的氢键。
