Molecular-Level Modeling of Interfacial Phenomena: Use of Molecular Dynamics Simulations in Tandem With Statistical Thermodynamics Models

Abstract

Nanoscale aspects of interfacial phenomena can be critically import in convective vaporization and condensation in nanochannels or microchannels. Molecular dynamics (MD) simulations have been extensively used to model and explore the physics of interfacial phenomena at the molecular level. Efforts to improve MD simulations have often focused on development of more physically realistic interaction potentials used to model intermolecular force interactions, or on development of more efficient computing strategies. An important, and often overlooked aspect of MD simulations is the role that theoretical models from statistical thermodynamics can play in MD simulations. This paper argues that use of alternate statistical thermodynamics models, and unconventional strategies for using them, can be effective ways of enhancing MD simulations. The advantages of these types of approaches are explored in the context of three recent MD simulation studies of interfacial region thermophysics that have made use of statistical thermodynamics theory in novel ways. Examples considered include studies of the interfacial region between bulk liquid and vapor phases, thin liquid films on solid surfaces, and stability free thin liquid films. These examples illustrate ways that MD simulations can be combined with other models to enhance computational efficiency or extract more information from the MD simulation results. Successful strategies for implementing these types of scheme are examined, and their general applicability is assessed.