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Colloidal gels formed from small attractive particles are commonly used in formulations to keep larger components in suspension. However, despite extensive work characterizing unfilled gels, little is known about how larger inclusions alter…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Turbulent diffuse molecular clouds can exhibit complicated morphologies caused by the interactions among radiation, chemistry, fluids, and fields. We performed full 3D simulations for turbulent diffuse molecular interstellar media,…
Colloidal gels are out-of-equilibrium structures, made up of a rarefied network of colloidal particles. Comparing experiments to numerical simulations, with hydrodynamic interactions switched off, we demonstrate the crucial role of the…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
This chapter deals with charged polymers (polyelectrolytes) in solution and at surfaces. The behavior of polyelectrolytes is markedly different from that of neutral polymers. In bulk solutions, i.e. disregarding the surface effect, there…
Cells and other soft particles are often forced to flow in confined geometries in both laboratory and natural environments, where the elastic deformation induces an additional drag and pressure drop across the particle. In contrast with…
Investigations of free-standing liquid films enjoy an increasing popularity due to their relevance for many fundamental and applied scientific problems. They constitute soap bubbles and foams, serve as membranes for gas transport or as…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
Soft colloids allow to explore high density states well beyond random close packing. An important open question is whether softness controls the dynamics under these dense conditions. While experimental works reported conflicting results,…
Soft solids and their surface deformations control the response of many natural and artificial systems. Yet, their underlying properties are vigorously debated, particularly for polymer networks. While molecular-scale theories predict no…
In this thesis the formation and properties of a polymer gel on and at a surface are investigated. The gel under investigation is defined as a three-dimensional network of "phantom" macromolecules that form permanent links with one another…
Motility is an essential factor for an organism's survival and diversification. With the advent of novel single-cell technologies, analytical frameworks and theoretical methods, we can begin to probe the complex lives of microscopic motile…
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…
The binding of small metal ions to complex macromolecular structures is typically dominated by strong local interactions of the ion with its nearest ligands. For this reason, it is often possible to understand the microscopic origin of ion…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
Soft-granular media, such as dense emulsions, foams or tissues, exhibit either fluid- or solid-like properties depending on the applied external stresses. Whereas bulk rheology of such materials has been thoroughly investigated, the…
Colloidal gels are out of equilibrium soft solids composed of attractive Brownian particles that form a space-spanning network at low volume fractions. The elastic properties of these systems result from the network microstructure, which is…
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere…
Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…