Related papers: Measuring surface charge: why experimental charact…
We consider the surface pressure of a colloid-laden liquid interface. As micron-sized particles of suitable wettability can be irreversibly bound to the liquid interface on experimental timescales, we use the canonical ensemble to derive an…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Design, control, and estimation for dynamic systems require accurate and analytically tractable models. However, modern engineered systems contain components that are described with heterogeneous modeling paradigms, as well as subsystems…
Atmosphere-breathing electric propulsion systems harness atmospheric particles as propellant, enabling efficient operation across diverse environmental conditions. To accurately simulate the captured gas flow through the modules,…
The evolution of electric vehicles (EVs) is reshaping the automotive industry, advocating for more sustainable transportation practices. Accurately predicting EV charging behavior is essential for effective infrastructure planning and…
Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be…
For simulation models of pedestrian dynamics there are always the issues of calibration and validation. These are usually done by comparing measured properties of the dynamics found in observation, experiments and simulation in certain…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…
In this paper, we present a novel approach to model the fluid/solid interaction forces in a direct solver of the Navier-Stokes equations based on the volume of fluid interface tracking method. The key ingredient of the model is the explicit…
The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which…
Inhomogeneities in deposition may lead to formation of rough surfaces, whose height fluctuations can be probed directly by scanning microscopy, or indirectly by scattering. Analytical or numerical treatments of simple growth models suggest…
Correlation functions are sensitive to the presence of a boundary. Surface modulations give rise to modified near surface correlations, which can be measured by scattering probes. To determine these correlations, we develop a perturbative…
Understanding overcharging and charge inversion is one of the long-standing challenges in soft matter and biophysics. To study these phenomena, we employ the modified Gaussian renormalized fluctuation theory, which allows for the…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
This paper develops a smooth model identification and self-learning strategy for dynamic systems taking into account possible parameter variations and uncertainties. We have tried to solve the problem such that the model follows the changes…
Using both theoretical modeling and computer simulations we study a model system for DNA interactions in the vicinity of charged membranes. We focus on the polarization of the mobile charges in the membranes due to the nearby charged rods…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…