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An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method defines the liquid-vapor interface at the location where the kinetic energy of the molecules first exceeds the total potential energy imposed by all neighboring (liquid, vapor, and solid) atoms. This definition naturally adapts to the location of the menisci relative to the walls and can properly model the behavior of the liquid adsorbed layers. Unlike the density cutoff methods frequently used in the literature that suffer from density layering effects, this new method gives smooth and continuous liquid-vapor interfaces in nanoconfinements. Surface tension values calculated from the equilibrium MD simulations match the Young-Laplace equation better when using the radius of curvatures calculated from this method. Overall, this energy-based liquid-vapor interface detection method can be used in studies of nanoscale phase change processes and other relevant applications.

Passive thermal spreaders utilizing liquid/vapor phase-change mechanism such as heat pipes, have been widely used in the macro-scale thermal management of electronic devices for many years. Micro-fabrication techniques enabled the fabrication micro-scale grooved heat pipes on semiconductors. Recent advances in fabrication techniques, on the other hand, enabled producing nano- and {\AA}ngstr\"om-scale capillaries and cavities, which renders the manufacturing of nanoscale heat pipes possible. In the present study, we have simulated nanoscale heat pipes composed of nano-grooves using molecular dynamics and evaluated their performance based on different operating parameters such as the filling ratio and heat load. Moreover, evaluation of size effect on the thermal performance is made by comparing proportionally scaled heat pipes. Simulation results reveal that efficient operation of nano-grooved heat pipes depend not only on the proper selections of filling ratio and heat load, but also on the geometrical parameters such as cross sectional dimensions and aspect ratio of the groove. The modeling strategy used in this study opens an opportunity for computational experimentation of nanoscale heat pipes.

Recent developments in fabrication techniques enabled the production of nano- and angstrom-scale conduits. While scientists are able to conduct experimental studies to demonstrate extreme evaporation rates from these capillaries, theoretical modeling of evaporation from a few nanometers or sub-nanometer meniscus interfaces, where adsorbed film, transition film and intrinsic region are intertwined, is absent in the literature. Using the computational setup constructed to identify the detailed profile of a nano-scale evaporating interface, we discovered the existence of lateral momentum transport within and associated net evaporation from adsorbed liquid layers, which are long believed to be at the equilibrium established between equal rates of evaporation and condensation. Contribution of evaporation from the adsorbed layer increases the effective evaporation area, reducing the excessively estimated evaporation flux values. This work takes the first step towards a comprehensive understanding of atomic/molecular scale interfacial transport at extended evaporating menisci. The modeling strategy used in this study opens an opportunity for computational experimentation of steady-state evaporation and condensation at liquid/vapor interfaces located in capillary nano-conduits.

Nano-scale fluid transport has vast applications spanning from water desalination to biotechnology [1,2]. It is possible to pump fluids in nano-conduits using pressure gradients [3], thermal methods [4], electric [5,6] and magnetic fields [7], and with manipulations of surface chemistry and electric fields [8-10]. Inspired by the capillary-driven phase change heat transfer devices, we present a phase-change driven nanopump operating almost isothermally. Meticulous computational experiments on different sized nanopumps revealed efficient operation of the pump despite the reduction in system size that extinguishes capillary pumping by annihilating the liquid meniscus structures. Measuring the density distribution of liquid in cross sections near to the evaporating and condensing liquid-vapor interfaces, we discovered that phase change induced molecular scale mass diffusion mechanism replaces the capillary pumping in the absence of meniscus structures. Therefore, proposed pumps can serve as a part of both nanoelectromechanical (NEMS) and microelectromechanical systems (MEMS) with similar working efficiencies, and can be used for continuous gas separation applications.