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

TL;DR

This study uses molecular dynamics to analyze mass transport during evaporation in a binary n-dodecane and nitrogen system, revealing temperature-dependent flux behaviors and providing new insights into interfacial properties at near-critical conditions.

Contribution

It introduces the first detailed molecular dynamics analysis of mass flux and evaporation coefficients for a Type-III binary hydrocarbon-nitrogen mixture, advancing Kinetic Boundary Conditions modeling.

Findings

Evaporation and reflected fluxes increase with temperature.

Evaporation coefficient decreases as reflected flux increases.

Provides foundational data for KBCs in hydrocarbon-nitrogen systems.

Abstract

The study of interfacial fluxes under evaporative or condensation processes are 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 the mass-transport across the liquid vapor interface. Prior studies on KBCs mainly address monoatomic 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 Tr. In contrast, the evaporation coefficient alpha_evap decreases from about alpha approximately 0.978 at Tr equals 0.70 to alpha approximately 0.905 at Tr equals 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 and nitrogen mixtures.