The structural and electronic properties of pristine and SO₂ adsorbed buckled tin nanotubes were investigated using density functional theory calculations. The effects of SO₂ gas adsorption on the electronic structure of the nanotubes were analyzed in detail. SO₂ molecule was initially positioned on the armchair and zigzag stanene based nanotubes with orientations through both interacting sulfur and oxygen sites. The results suggest that the considered armchair nanotubes have direct bandgaps at the K point, indicating the semiconductor characteristics of these nanotubes. Thus, these nanotubes are efficient candidates for gas sensing applications. Moreover, the considered (9, 0) and (10, 0) zigzag nanotubes also exhibit semiconductor behavior. Among the armchair nanotubes, the highest (most negative) adsorption energy belongs to (8, 8) armchair nanotube, which indicates that SO₂ interaction with (8, 8) nanotube is energetically most favorable. The adsorption energy slightly increases with increasing the nanotube diameter. Besides, the adsorption of the SO₂ molecule on the nanotube surface through its oxygen atoms is more favorable in energy than that through its central sulfur atom. The projected density of states of the interacting tin and oxygen atoms show the formation of chemical bonds between these atoms, as evidenced by the accumulation of electronic density at the middle of the newly formed bonds. Based on charge density difference calculations, we found the charge accumulation on the adsorbed SO₂ molecule, which represents that SO₂ acts as a charge acceptor.

Deep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate the structure and dynamics of a DES system composed of choline chloride and phenyl propionic acid as a hydrogen bond donor and acceptor, respectively. Dynamical parameters such as mean square displacement, liquid phase self-diffusion coefficient and viscosity are calculated at the pressure of 0.1 MPa and temperatures 293, 321 and 400 K. The system size effect on the self-diffusion coefficient of DES species was also examined. Structural parameters such as liquid phase densities, hydrogen bonds, molecular dipole moment of species, and radial and spatial distribution functions (RDF and SDF) were investigated. The viscosity of the studied system was compared with the experimental values recently reported in the literature. A good agreement was observed between simulated and experimental values. The electrostatic and van der Waals nonbonding interaction energies between species were also evaluated and interpreted in terms of temperature. These investigations could play a vital role in the future development of these designer solvents.

In this work, intermolecular interactions among the species of fatty acids-based DESs with different hydrogen bond acceptors (HBA) in the adjacent water have been investigated using molecular dynamics (MD) simulation. The results of this work provide deep insights into understanding the water stability of the DESs based on thymol and the eutectic mixtures of choline chloride and fatty acids at a temperature of 353.15 K and atmospheric pressure. Stability, hydrogen bond occupancy analysis, and the distribution of the HBA and HBD around each other were attributed to the alkyl chain length of FAs and the type of HBA. Assessed structural properties include the combined distribution functions (CDFs), the radial distribution functions (RDFs), the angular distribution functions (ADFs), and the Hydrogen bonding network between species and Spatial distribution functions (SDF). The reported results show the remarkable role of the strength of the hydrogen bond between THY molecules and fatty acids on the stability of DES in water. The transport properties of molecules in water–eutectic mixtures were analyzed by using the mean square displacement (MSD) of the centers of mass of the species, self-diffusion coefficients, vector reorientation dynamics (VRD) of bonds and the velocity autocorrelation function (VACF) for the center of the mass of species.