1.2k citations · 3.1k across the 11 of their papers we have counts for
11 papers
Near-wall depletion and layering affect contact line friction of multicomponent liquids
Michele Pellegrino, Berk Hess
The main causes of energy dissipation in micro- and nano-scale wetting are viscosity and liquid-solid friction localized in the three-phase contact line region. Theoretical models…
Asymmetry of wetting and de-wetting on high-friction surfaces originates from the same molecular physics
Michele Pellegrino, Berk Hess
The motion of three-phase contact lines is one of the most relevant research topics of micro- and nano-fluidics. According to many hydrodynamic and molecular models, the dynamics o…
Nanoscale sheared droplet: Volume-of-Fluid, phase-field and no-slip molecular dynamics
Uǧis Lācis, Michele Pellegrino, Johan Sundin +4
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge…
Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS
Szilárd Páll, Artem Zhmurov, Paul Bauer +5
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude perfor…
Steady moving contact line of water over a no-slip substrate
Uǧis Lācis, Petter Johansson, Tomas Fullana +4
The movement of the triple contact line plays a crucial role in many applications such as ink-jet printing, liquid coating and drainage (imbibition) in porous media. To design accu…
Electrowetting diminishes contact line friction in molecular wetting
Petter Johansson, Berk Hess
We use large-scale molecular dynamics to study dynamics at the three-phase contact line in electrowetting of water and electrolytes on no-slip substrates. Under the applied electro…
Riemann metric approach to optimal sampling of multidimensional free-energy landscapes
Viveca Lindahl, Jack Lidmar, Berk Hess
Exploring the free-energy landscape along reaction coordinates or system parameters is central to many studies of high-dimensional model systems in physics, e.g. large molecule…
A comparison of the Spectral Ewald and Smooth Particle Mesh Ewald methods in GROMACS
Davood Saffar Shamshirgar, Berk Hess, Anna-Karin Tornberg
The smooth particle mesh Ewald (SPME) method is an FFT based method for the fast evaluation of electrostatic interactions under periodic boundary conditions. A highly optimized imp…
Molecular Origin of Contact Line Friction in Dynamic Wetting
Petter Johansson, Berk Hess
A hydrophilic liquid, such as water, forms hydrogen bonds with a hydrophilic substrate. The strength and locality of the hydrogen bonding interactions prohibit slip of the liquid o…
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS
Páll Szilárd, Mark James Abraham, Carsten Kutzner +2
GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and mu…
A flexible algorithm for calculating pair interactions on SIMD architectures
Szilárd Páll, Berk Hess
Calculating interactions or correlations between pairs of particles is typically the most time-consuming task in particle simulation or correlation analysis. Straightforward implem…