Related papers: A new algorithm for contact angle estimation in mo…
We present a novel method to interpolate smoke and liquid simulations in order to perform data-driven fluid simulations. Our approach calculates a dense space-time deformation using grid-based signed-distance functions of the inputs. A key…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
Side-view imaging of the contact angle between an extended planar solid surface and a liquid is problematic. Even when aligning the view perfectly parallel to the contact line, focusing one point of the contact line is not possible. We…
The flow near a moving contact line is primarily governed by three key parameters: viscosity ratio, dynamic contact angle, and inertia. While the behavior of dynamic contact angles has been extensively studied in earlier experimental and…
We propose a sharp and conservative 3D numerical method for simulating moving contact lines on complex geometries, developed within a coupled geometric Volume-of-Fluid (VOF) and embedded boundary framework. The first major contribution is a…
This contact line vicinity model is conceived as a subgrid model for the DNS of bubble growth in boiling. The model is based on the hydrodynamic multiscale theory and is suitable for the partial wetting case. On the smallest length scale…
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…
The study of wetting phenomena is of great interest due to the multifaceted technological applications of hydrophobic and hydrophilic surfaces. The theoretical approaches proposed by Wenzel and later by Cassie and Baxter to describe the…
Wettability is the affinity of a liquid for a solid surface. For energetic reasons, macroscopic drops of liquid are nearly spherical away from interfaces with solids, and any local deformations due to molecular-scale surface interactions…
Most of the advanced control systems use sensor-based feedback for robust control. Tilt angle estimation is key feedback for many robotics and mechatronics applications in order to stabilize a system. Tilt angle cannot be directly measured…
With an increasing complexity of nanoscopic systems and the modeling thereof, new theoretical tools are needed for a reliable calculation of complex systems with strong electronic correlations. To this end, we propose a new approach based…
Contact angle is an essential physical quantity that characterizes the wettability of a substrate. Although it is widely used in the studies of surface wetting, capillary phenomena and moving contact lines, measuring contact angles in…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Droplet motion on surfaces influences phenomena as diverse as microfluidic liquid handling, printing technology and micro-organism migration. Typically, droplet motion is achieved by inducing energy gradients on a substrate or flow on the…
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…
A numerical model is proposed to simulate the adhesion, compression, and subsequent detachment of a micro-liter droplet from a superhydrophobic surface composed of chemically homogeneous pillars arranged in a periodic fashion, replicating a…
Understanding the complex behavior of molecular systems is fundamental to fields such as physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on…
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…