Related papers: Practical Considerations for Finite Concentrations…
Electrolyte solutions at high concentration are indispensable and yet poorly understood. In particular, the extent of speciation -- the formation of complexes composed of multiple species -- in concentrated ionic solutions is very…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
We study a model nanopore sensor with which a very low concentration of analyte molecules can be detected on the basis of the selective binding of the analyte molecules to the binding sites on the pore wall. The bound analyte ions partially…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
We investigate the dynamics of a fluid of dipolar hard spheres in its liquid and glassy phase, with emphasis on the microscopic time or frequency regime. This system shows rather different glass transition scenarios related to its rich…
We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous…
An approximation of a system coupling the cross-diffusion of chemical species within a solvent, subjected to an electric field, is obtained through a control volume finite element (CVFE) scheme on general simplicial meshes in two or three…
Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussian, core-softened pair interactions. The core-softened pair…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook…
Enormous enhancement in the viscosity of a liquid near its glass transition is generally connected to the growing many-body static correlations near the transition, often coined as `amorphous ordering'. Estimating the length scales of such…
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…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
We study a fluid-fluid phase transition of the explicit solvent model represented as a mixture of the restricted primitive model (RPM) of ionic fluid and neutral hard spherocylinders (HSC). To this end, we combine two theoretical…
A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…
A new computational model for Sodium Chloride, the NaCl/{\epsilon}, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle pair potentials involving Lennard-Jones (LJ) and…