Self-Diffusion in Simple Liquids as a Random Walk Process

It is demonstrated that self-diffusion in dense liquids can be considered a random walk process; its characteristic length and time scales are identified. This represents an alternative to the often assumed hopping mechanism of diffusion in the liquid state. The approach is illustrated using the one-component plasma model.

On the physical mechanisms underlying single molecule dynamics in simple liquids

Physical arguments and comparisons with published experimental data suggest that in simple liquids: (i) single-molecule-scale viscous forces are produced by temperature-dependent London dispersion forces, (ii) viscosity decay with increasing temperature reflects electron cloud compression and attendant suppression of electron screening, produced by increased nuclear agitation, and (iii) temperature-dependent self-diffusion is driven by a narrow band of phonon frequencies lying at the low-frequency end of the solid-state-like phonon spectrum. The results suggest that collision-induced electron cloud distortion plays a decisive role in single molecule dynamics: (i) electron cloud compression produces short-lived repulsive states and single molecule, self-diffusive hops, while (ii) shear-induced distortion generates viscosity and single-molecule-scale viscous drag. The results provide new insight into nonequilibrium molecular dynamics in nonpolar, nonmetallic liquids.

The Molecular Theory of Liquid Nanodroplets Energetics in Aerosols

Studies of the coronavirus SARS-CoV-2 spread mechanisms indicate that the main mechanism is associated with the spread in the atmosphere of micro- and nanodroplets of liquid with an active agent. However, the molecular theory of aerosols of microdroplets in gases remains poorly developed. In this work, the energy properties of aerosol nanodroplets of simple liquids suspended in a gas were studied within the framework of molecular theory. The three components of the effective aerosol Hamiltonian were investigated: (1) the interaction energy of an individual atom with a liquid nanodroplet; (2) the surface energy of liquid nanodroplet; and (3) the interaction energy of two liquid nanodroplets. The size dependence of all contributions was investigated. The pairwise interparticle interactions and pairwise interparticle correlations were accounted for to study the nanodroplet properties using the Fowler approximation. In this paper, the problem of the adhesion energy calculation of a molecular complex and a liquid nanodroplet is discussed. The derived effective Hamiltonian is generic and can be used for the cases of multicomponent nano-aerosols and to account for particle size distributions.

Three-parameter correlation for the surface tension of saturated liquids

In this paper, we study the multiple-parameter correlations for the surface tension of saturated liquids. The proposed three-parameter correlation requires only the critical temperature as inputs and is tested by using the NIST REFPROP data for 72 saturated liquids including refrigerants, alkanes and some other simple liquids such as argon, carbon dioxide, etc. It is found that this correlation well stands in the whole temperature range from the triple point to the critical point with high accuracy for 71 liquids with average absolute deviations (AADs) less than 5% and for 66 liquids with AADs less than 1%. These results are clearly better than the ones of other available correlations. This correlation can be directly used to estimate the value of the surface tension of the corresponding liquids at any temperature point from the triple point to the critical point. The accuracy of the predictions would clearly have economic benefits since it would allow improvement of process operating conditions, the development of new processes, the reduction of oversizing in the design of new equipment and even reduction of energy requirements.