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We use pervaporation-based microfluidic devices to concentrate species in aqueous solutions with spatial and temporal control of the process. Using experiments and modelling, we quantitatively describe the advection-diffusion behavior of…
The key physical processes governing resolution of focused electron-beam and ion-beam-assisted chemical vapor deposition are analyzed via an adsorption rate model. We quantify for the first time how the balance of molecule depletion and…
The zymase activity of the yeast Saccharomyces Cerevisiae is sensitive to environmental parameters and is therefore used as a microbiological sensor for water quality assessment, ecotoxicological characterization or environmental…
The surface tension coefficient is a key parameter in fluid mechanics. The conventional method to measure it is to determine the critical surface tension that causes the rupture of a liquid film. However, this method has a large error…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
We explore the pressure of active particles on curved surfaces and its relation to other interfacial properties. We use both direct simulations of the active systems as well as simulations of an equilibrium system with effective (pair)…
Power systems are undergoing unprecedented transformations with the incorporation of larger amounts of renewable energy sources, distributed generation and demand response. All these changes, while potentially making power grids more…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
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…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
Low-temperature Hall measurements have been performed on two-dimensional electron gases (2DEGs) induced by deposition of Cs or Na on in situ cleaved surfaces of p-type InAs. The surface donor level, at which the Fermi energy of the 2DEG is…
There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine learned potential energy surfaces (ML-PESs). A major, but…
Fermi surfaces, three-dimensional (3D) abstract interfaces that define the occupied energies of electrons in a solid, are important for characterizing and predicting the thermal, electrical, magnetic, and optical properties of crystalline…
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core…
The performance of electron energy-loss spectrometers can often be limited by their electron-optical aberrations. Due to recent developments in high energy-resolution and momentum-resolved electron energy loss spectroscopy (EELS), there is…
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration (SQE)…
Water is routinely exposed to external electric fields (EFs). Whether, e.g., at physiological conditions, in contact with biological systems, or at the interface of polar surfaces in countless technological and industrial settings, water…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
By exploiting the convexity of the two-particle-irreducible (2PI) effective action, we describe a procedure for extracting n-point vertex functions. This procedure is developed within the context of a zero-dimensional "quantum field theory"…