Effects of Organic Surface Contamination on the Mass Accommodation Coefficient of Water: A Molecular Dynamics Study.

The mass accommodation coefficient (MAC), a parameter that quantifies the possibility of a phase change to occur at a liquid-vapor interface, can strongly affect the evaporation and condensation rates at a liquid surface. Due to the various challenges in experimental determination of the MAC, molecular dynamics (MD) simulations have been widely used to study the MAC on liquid surfaces with no impurities or contaminations. However, experimental studies show that airborne hydrocarbons from various sources can adsorb on liquid surfaces and alter the liquid surface properties.

Nanobubble-Induced Aggregation of Ultrafine Particles: A Molecular Dynamics Study.

Nanobubble-induced aggregation (NBIA) of fine and ultrafine particles in liquid is a promising method for enhancing floatation rates in mineral processing, cleaning contaminants from water, and reviving marine ecosystems. Although the current experimental techniques can measure the nanobubble capillary force between two surfaces with controlled approach speed, they are not capable of imaging NBIA dynamics of fine/ultrafine particles by real-time observation with nanoscale spatial resolution. In this work, we use molecular dynamics (MD) simulations to study dynamics of NBIA of Ag particles in a Lennard-Jones fluid system.

Maximum evaporating flux of molecular fluids from a planar liquid surface.

In this work, we use the kinetic theory of gases (KTG) to develop a theoretical model to understand the role of internal motions of molecules on the maximum evaporation flux from a planar liquid surface. The kinetic theory is applied to study the evaporation of molecular fluids into a vacuum and predict the dimensionless maximum evaporation flux (J_{R,max}, i.e.

Thermal transport across the interface between liquid n-dodecane and its own vapor: A molecular dynamics study.

There are two possible thermal transport mechanisms at liquid-gas interfaces, namely, evaporation/condensation (i.e., heat transfer by liquid-vapor phase change at liquid surfaces) and heat conduction (i.

Transport phenomena in the Knudsen layer near an evaporating surface.

Using the combination of the kinetic theory of gases (KTG), Boltzmann transport equation (BTE), and molecular dynamics (MD) simulations, we study the transport phenomena in the Knudsen layer near a planar evaporating surface. The MD simulation is first used to validate the assumption regarding the anisotropic velocity distribution of vapor molecules in the Knudsen layer. Based on this assumption, we use the KTG to formulate the temperature and density of vapor at the evaporating surface as a function of the evaporation rate and the mass accommodation coefficient (MAC), and we use these vapor properties as the boundary conditions to find the solution to the BTE for the anisotropic vapor flow in the Knudsen layer.