A New Algorithm for Contact Angle Estimation in Molecular Dynamics Simulations

It is important to study contact angle of a liquid on a solid surface to understand its wetting properties, capillarity and surface interaction energy. While performing transient molecular dynamics (MD) simulations it requires calculating the time evolution of contact angle. This is a tedious effort to do manually or with image processing algorithms. In this work we propose a new algorithm to estimate contact angle from MD simulations directly and in a computationally efficient way. This algorithm segregates the droplet molecules from the vapor molecules using Mahalanobis distance (MND) technique. Then the density is smeared onto a 2D grid using 4th order B-spline interpolation function. The vapor liquid interface data is estimated from the grid using density filtering. With the interface data a circle is fitted using Landau method. The equation of this circle is solved for obtaining the contact angle. This procedure is repeated by rotating the droplet about the vertical axis. We have applied this algorithm to a number of studies (different potentials and thermostat methods) which involves the MD simulation of water.</jats:p

Surface-Heating Algorithm for Water at Nanoscale

A novel surface-heating algorithm for water is developed for molecular dynamics simulations. The validated algorithm can simulate the transient behavior of the evaporation of water when heated from a surface, which has been lacking in the literature. In this work, the algorithm is used to study the evaporation of water droplets on a platinum surface at different temperatures. The resulting contact angles of the droplets are compared to existing theoretical, numerical, and experimental studies. The evaporation profile along the droplet’s radius and height is deduced along with the temperature gradient within the drop, and the evaporation behavior conforms to the Kelvin–Clapeyron theory. The algorithm captures the realistic differential thermal gradient in water heated at the surface and is promising for studying various heating/cooling problems, such as thin film evaporation, Leidenfrost effect, and so forth. The simplicity of the algorithm allows it to be easily extended to other surfaces and integrated into various molecular simulation software and user codes

Origin of Surface-Driven Passive Liquid Flows

Passive liquid flow occurs in nature in the transport of water up tall trees and is desired for high-heat flux removal in thermal management devices. Typically, liquid–vapor surface tension is used to generate passive flows (e.g., capillary and Marangoni flows). In this work, we perform a fundamental molecular study on passive liquid flow driven by the solid–liquid surface tension force. Such surface tension values are first estimated by placing a liquid film over the surface and simulating various surface temperatures, followed by which simulations are performed by differential heating of the liquid film over the surface. Very strong passive liquid flows are obtained that lead to steady-state, continuous, and high-heat flux removal close to the maximum theoretical limit, as predicted by the kinetic theory of evaporation. Nondimensional empirical relations are developed for surface tension gradient, flow velocity, and evaporation rate