46 citations · 84 across the 8 of their papers we have counts for
10 papers
Solubility of poorly soluble species in bulk and nanopores from grand-canonical Wang-Landau sampling
Russell Kajouri, Adyant Agrawal, Philipp Stärk +2
Poorly soluble species can have mean populations below one in small systems such as nanopores. In this regime, the grand-potential minimum, which identifies the most probable parti…
Simultaneous Learning of Static and Dynamic Charges
Philipp Stärk, Henrik Stooß, Marcel F. Langer +4
Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machi…
Static Dielectric Permittivity Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores
Philipp Stärk, Henrik Stooß, Philip Loche +3
The dielectric response of nano-confined fluids is crucial across technologies and biological systems, yet its calculation and interpretation from molecular simulations are often m…
Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and in Inert and Conducting Confinement
Philipp Stärk, Alexander Schlaich
Ionic fluids under conductive confinement are central to technologies such as batteries, supercapacitors, and fuel cells. Their interfacial behavior governs energy storage and elec…
Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
Simon Gravelle, Benoit Coasne, Christian Holm +1
The structure and dynamics of fluids confined in nanoporous media differ from those in bulk, which can be probed using NMR relaxation measurements. We here show, using atomistic mo…
Theory and Modeling of Transport for Simple Fluids in Nanoporous Materials: From Microscopic to Coarse-Grained Descriptions
Alexander Schlaich, Jean-Louis Barrat, Benoit Coasne
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size…
Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials
Alexander Schlaich, Matthieu Vandamme, Marie Plazanet +1
In the field of nanoconfined fluids, there are striking examples of deformation/transport coupling in which mechanical solicitation of the confining host and dynamics of the confin…
Elucidating contact electrification mechanism of water
Vasily Artemov, Laura Frank, Roman Doronin +6
The open water surface is known to be charged. Yet, the magnitude of the charge and the physical mechanism of the charging remain unclear, causing heated debates across the scienti…
Molecular interpretation of the non-Newtonian viscoelastic behavior of liquid water at high frequencies
Julius C. F. Schulz, Alexander Schlaich, Matthias Heyden +2
Using classical as well as ab-initio molecular dynamics simulations, we calculate the frequency-dependent shear viscosity of pure water and water-glycerol mixtures. In agreement wi…
Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces
Alexander Schlaich, Dongliang Jin, Lydéric Bocquet +1
Of relevance to energy storage, electrochemistry and catalysis, ionic and dipolar liquids display unexpected behaviours-especially in confinement. Beyond adsorption, over-screening…