Curvature Dependence of the Mass Accommodation Coefficient.

Mass accommodation coefficient, a parameter that captures molecular transport phenomena at liquid-vapor interfaces, is essential for predicting the growth of liquid droplets during condensation processes but is difficult to obtain experimentally. Molecular simulations have been widely used to obtain accommodation coefficients for planar interfaces, but the applicability of planar accommodation coefficients to the high-curvature interfaces present in very small droplets is not clear. In this work, molecular dynamics simulations are used to compute equilibrium mass accommodation coefficients at different temperatures for small droplets of various fluids, including Lennard-Jones and Buckingham fluids, benzene, butane, methane, methanol, and water.

Fluid-fluid interfacial mobility from random walks.

Dual control volume grand canonical molecular dynamics is used to perform the first calculation of fluid-fluid interfacial mobilities. The mobility is calculated from one-dimensional random walks of the interface by relating the diffusion coefficient to the interfacial mobility. Three different calculation methods are employed: one using the interfacial position variance as a function of time, one using the mean-squared interfacial displacement, and one using the time-autocorrelation of the interfacial velocity.

Mass-flow-rate-controlled fluid flow in nanochannels by particle insertion and deletion.

A nonequilibrium molecular dynamics method to induce fluid flow in nanochannels, the insertion-deletion method (IDM), is introduced. IDM inserts and deletes particles within distinct regions in the domain, creating locally high and low pressures. The benefits of IDM are that it directly controls a physically meaningful quantity, the mass flow rate, allows for pressure and density gradients to develop in the direction of flow, and permits treatment of complex aperiodic geometries.