Understanding lifetime and dispersion of cough-emitted droplets in air.

To understand the exact transmission routes of SARS-CoV-2 and to explore effects of time, space and indoor environment on the dynamics of droplets and aerosols, rigorous testing and observation must be conducted. In the current work, the spatial and temporal dispersions of aerosol droplets from a simulated cough were comprehensively examined over a long duration (70 min). An artificial cough generator was constructed to generate reliably repeatable respiratory ejecta. The measurements were performed at different locations in front (along the axial direction and off-axis) and behind the source in a sealed experimental enclosure. Aerosols of 0.3-10 µm (around 20% of the maximum nuclei count) were shown to persist for a very long time in a still environment, and this has a substantial implication for airborne disease transmission. The experiments demonstrated that a ventilation system could reduce the total aerosol volume and the droplet lifetime significantly. To explain the experimental observations in more detail and to understand the droplet in-air behaviour at various ambient temperatures and relative humidity, numerical simulations were performed using the Eulerian-Lagrangian approach. The simulations show that many of the small droplets remain suspended in the air over time instead of falling to the ground.

An improved molecular dynamics algorithm to study thermodiffusion in binary hydrocarbon mixtures.

In multicomponent liquid mixtures, the diffusion flow of chemical species can be induced by temperature gradients, which leads to a separation of the constituent components. This cross effect between temperature and concentration is known as thermodiffusion or the Ludwig-Soret effect. The performance of boundary driven non-equilibrium molecular dynamics along with the enhanced heat exchange (eHEX) algorithm was studied by assessing the thermodiffusion process in n-pentane/n-decane (nC5-nC10) binary mixtures. The eHEX algorithm consists of an extended version of the HEX algorithm with an improved energy conservation property. In addition to this, the transferable potentials for phase equilibria-united atom force field were employed in all molecular dynamics (MD) simulations to precisely model the molecular interactions in the fluid. The Soret coefficients of the n-pentane/n-decane (nC5-nC10) mixture for three different compositions (at 300.15 K and 0.1 MPa) were calculated and compared with the experimental data and other MD results available in the literature. Results of our newly employed MD algorithm showed great agreement with experimental data and a better accuracy compared to other MD procedures.

Composition effect on thermophobicity of ternary mixtures: An enhanced molecular dynamics method.

Thermodiffusion or the Ludwig-Soret effect is known as the cross effect between the temperature gradient and induced separation of mixture species in multicomponent mixtures. The performance of the boundary driven non-equilibrium molecular dynamics enhanced heat exchange (eHEX) algorithm was validated by evaluating the sign and magnitude of the thermodiffusion process in methane/n-butane/n-dodecane (nC1-nC4-nC12) ternary mixtures. The eHEX algorithm consists of an extended version of the HEX algorithm with an improved energy conservation property. In addition to this, the transferable potentials for phase equilibria-united atom augmented force field was employed in all molecular dynamics (MD) simulations to accurately represent molecular interactions in the fluid. Our newly employed MD algorithm was capable to appropriately reflect the thermophobicity concept and the coupled effect of relative density and mole fraction of the mixture species on the thermodiffusion process. The separation ratio of the ternary mixture for five different compositions (at 333.15 K and 35 MPa) showed good agreement with experimental data and better accuracy in predicting the sign change of the intermediate component (nC4) as its concentration in the mixture increases, when compared to other MD models.