Molecular dynamics simulation of pyridine

Dynamic simulation of liquid molecular nanoclusters: structure, stability and quantification of internal (pseudo)symmetries

“…Graphs for the correlation functions are given in Figure 2. Calculated dynamic properties in Table 3 generally show a reasonable agreement with experimental data and other simulation results [25][26][27][28] (which are also not free from oscillations, see footnotes to Table 3) and nicely reflect the different strength of intermolecular interactions, from weakly bound benzene or chloroform to tighter binding in pyridine and 45 even more in the hydrogen-bonded alcohol. Self-diffusion coefficients and rotational correlation times in clusters are both overestimated with respect to bulk liquid, presumably due to an imbalance in boundless systems where diffusion (expansion) takes the best part of kinetic energy.…”

Probing the Effect of Chemical Dopant Phase on Photoluminescence of Monolayer MoS2 Using in Situ Raman Microspectroscopy

“…The pyridine–pyridine interaction and pyridine–surface interaction compete at the heterogeneous interface. Pyridine is liquid at room temperature due to aromatic π–π interactions of pyridine rings forming pyridine dimers. − The dimers show an antiparallel displaced structure with a 3.51 Å intermolecular distance between pyridine rings. Experimental and computational studies have shown that pyridine adsorbs flat on the perfect basal plane of the MoS 2 surface and interacts via weak van der Waals interaction. ,, However, various intrinsic defects and, in particular, high densities of sulfur vacancies have been experimentally observed on the basal plane of CVD-grown 2H-MoS 2 MLs. , Pyridine prefers to adsorb on defects and binds strongest when N is positioned in S-vacancies.…”