Molecular Dynamics Investigation of Mass Transport during Evaporation for the Binary System of n -Dodecane and Nitrogen

The study of interfacial fluxes under evaporative or condensation processes is ubiquitous in thermal systems, propulsion devices, and many other engineering applications. Most continuum-scale models fail to capture the true nature of thermodynamic property variation across the interface, particularly under high-temperature and high-pressure conditions. An improvement over the sharp interface assumption of such continuum-scale models is the consideration of a diffused interface and using kinetic boundary conditions (KBCs) to model mass transport across the liquid–vapor interface. Prior studies on KBCs mainly address monatomic fluids. Two of the main ingredients required to form KBCs are density and mass flux. Here, we study a Type-III binary mixture of n -dodecane and nitrogen using non-equilibrium molecular dynamics at near-critical temperatures. Interfacial properties such as thickness, density gradient, and surface tension were analyzed. A key result is the temporal evolution of the evaporation and reflected mass fluxes across the vapor–liquid interface. We observe that both the evaporation and reflection fluxes increase with increasing temperature, indicating enhanced molecular activity and mass transport across the interface at higher T r . In contrast, the evaporation coefficient α evap decreases from about α ≈ 0.978 at T r = 0.70 to α ≈ 0.905 at T r = 0.95 because the reflected-out flux increases along with the evaporation flux, which reduces the net efficiency of molecular evaporation across the interface. To the authors’ knowledge, this is one of the very few studies estimating mass transport coefficients for Type-III binary systems, laying the foundation for KBCs in hydrocarbon/nitrogen mixtures.