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The evaporation from a micropillar evaporator is a problem governed by various interfacial phenomena such as the capillarity-induced liquid flow, thin-film evaporation intensifying near the contact lines, and thermocapillarity-induced Marangoni flow. However, past research has not been able to assess the effect of Marangoni flow due to the missing coupling between cell- and device-level modeling. In this work, we develop a comprehensive model for the evaporation from a micropillar evaporator by coupling the liquid flow with the energy transfer in both liquid and solid domains at both cell- and device-levels. The model is successfully validated with previous experiments. When the Marangoni number is sufficiently high, the model identifies a sharp reduction in the evaporator temperature attributed to the thermocapillary convection creating circulations beneath the liquid-vapor interface, which results in the formation of periodic reverse surface flows on the interface. This temperature drop cannot be identified when thermocapillarity is switched off in the model and the model's prediction substantially deviates from experimental measurement. Therefore, the current study reveals a hitherto unexplored role of Marangoni flow in the evaporation of water from micropillar evaporators.

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.

Droplet evaporation has been intensively investigated in past decades owing to its emerging applications in diverse fields of science and technology. Yet the role transport mechanisms has been the subject of a heated debate, especially the presence of Marangoni flow in water droplets. This work aims to draw a clear picture of the switching transport mechanisms inside a drying pinned sessile water droplet in both the presence and absence of thermocapillarity by developing a comprehensive model that accounts for all pertinent physics in both phases as well as interfacial phenomena at the interface. The model reveals a hitherto unexplored mixed radial and buoyant flow by shedding light on the transition from buoyancy induced Rayleigh flow to the radial flow causing coffee ring effect. Predictions of the model excellently match previous experimental results across varying substrate temperatures only in the absence of Marangoni flow. When thermocapillarity is accounted for, strong surface flows shape the liquid velocity field during most of the droplet lifetime and the model starts to overestimate evaporation rates with increasing substrate temperature.

A theoretical framework is established to model the evaporation from continuously fed droplets, promising tools in the thermal management of high heat flux electronics. Using the framework, a comprehensive model is developed for a hemispherical water droplet resting on a heated flat substrate incorporating all of the relevant transport mechanisms: buoyant and thermocapillary convection inside the droplet and diffusive and convective transport of vapor in the gas domain. At the interface, mass, momentum, and thermal coupling of the phases are also made accounting for all pertinent physical aspects including several rarely considered interfacial phenomena such as Stefan flow of gas and the radiative heat transfer from interface to the surroundings. The model developed utilizes temperature dependent properties in both phases including the density and accounts for all relevant physics including Marangoni flow, which makes the model unprecedented. Moreover, utilizing this comprehensive model, a nonmonotonic interfacial temperature distribution with double temperature dips is discovered for a hemispherical droplet having internal convection due to buoyancy in the case of high substrate temperature. Proposed framework is also employed to construct several simplified models adopting common assumptions of droplet evaporation and the computational performance of these models, thereby the validity of commonly applied simplifying assumptions, are assessed. Benchmark simulations reveal that omission of gas flow, i.e. neglecting convective transport in gas phase, results in the underestimation of evaporation rates by 23-54%. When gas flow is considered but the effect of buoyancy is modeled using Boussinesq approximation instead of assigning temperature dependent density throughout the gas domain, evaporation rate can be underestimated by up to 16%.

Estimation of condenser performance of two-phase passive heat spreaders with grooved wick structures is crucial in the prediction of the overall performance of the heat spreader. Whilst the evaporation problem in micro-grooves has been widely studied, studies focusing on the condensation on fin-groove systems have been scarce. Condensation on fin-groove systems is actually a multi-scale problem. Thickness of the film near the fin-groove corner can decrease to nanoscale dimensions, which requires the inclusion of nanoscale effects into the modeling. While a few previous studies investigated the effect of dispersion forces, the effect of structural forces has never been considered in the thin film condensation modeling on fin-groove systems. The present study utilizes a disjoining pressure model which considers both dispersion and structural forces. The results reveal that structural forces are able to dominate dispersion forces in certain configurations. Consequently, by intensifying the disjoining pressure, structural forces lead to a sudden change of the film profile (slope break) for subcooling values which are relevant to engineering applications.

A fundamental understanding of the evaporation/condensation phenomena is vital to many fields of science and engineering, yet there is much discrepancy in the usage of phase change models and associated coefficients. First, a brief review of kinetic theory of phase change is provided, and the mass accommodation coefficient (MAC, $\alpha$) and its inconsistent definitions are discussed. The discussion focuses on the departure from equilibrium; represented as a macroscopic "drift" velocity. Then a continuous flow, phase change driven molecular dynamics setup is used to investigate steady state condensation at a flat liquid-vapor interface of argon at various phase change rates and temperatures to elucidate the effect of equilibrium departure. MAC is computed directly from the kinetic theory based Hertz-Knudsen (H-K) and Schrage (exact and approximate) expressions without the need for a priori physical definitions, ad hoc particle injection/removal or particle counting. MAC values determined from the approximate and exact Schrage expressions ($\alpha_{app}^{Schrage}$ and $\alpha_{exact}^{Schrage}$) are between 0.8 and 0.9, while MAC values from the H-K expression ($\alpha^{H-K}$) are above unity for all cases tested. $\alpha_{exact}^{Schrage}$ yields values closest to the results from transition state theory [J Chem Phys, 118, 1392-1399 (2003)]. The departure from equilibrium does not affect the value of $\alpha_{exact}^{Schrage}$ but causes $\alpha^{H-K}$ to vary drastically emphasizing the importance of a drift velocity correction. Additionally, equilibrium departure causes a non-uniform distribution in vapor properties. At the condensing interface, a local rise in vapor temperature and a drop in vapor density are observed when compared with the corresponding bulk values.

Thin film condensation is commonly present in numerous natural and artificial processes. Phase-change driven passive heat spreaders such as heat pipes, which are widely used in electronics cooling, employ a continuous condensation process at the condenser region. When the wick structure of a heat pipe is composed of grooves, the top surfaces of the walls (fins) located between consecutive grooves function as the major source of condensation and the condensate flows along the fin top into the grooves. Modeling of this condensation problem is vital for the proper estimation of condensation heat transfer, which constitutes the basis for the overall performance of an heat pipe together with the evaporation process. In the current study, a solution methodology is developed to model the condensation and associated liquid flow in a fin-groove system. Conservation of mass and momentum equations, augmented Young-Laplace equation and Kucherov-Rikenglaz equation are solved simultaneously to calculate the film thickness profile. The model proposed enables the investigation of the effect of disjoining pressure on the film profile by keeping the fin-groove corner, where the film becomes thinnest, inside the solution domain. The results show that dispersion forces become effective for near isothermal systems with sharp fin-groove corners and the film profile experiences an abrupt change, a slope break, in the close proximity of the corner. The current study is the first computational confirmation of this behavior in the literature.

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.