Related papers: Molecular theories and simulation of ions and pola…
The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
The electromagnetic fields in Maxwell's theory satisfy linear equations in the classical vacuum. This is modified in classical non-linear electrodynamic theories. To date there has been little experimental evidence that any of these…
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…
We carry out the Ewald summation for the Rotne-Prager-Yamakawa mobility tensor, the Oseen mobility tensor and further variations of both, relevant for the hydrodynamic interactions in colloidal suspensions, where all interacting particles…
The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex…
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
Water-in-Salt-Electrolytes (WiSEs) are a promising class of next-generation electrolytes. Unlike classical dilute electrolytes or more conventional battery electrolytes, WiSEs are characterised by their super-concentrated salt concentration…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
Recent progress on molecular theories of hydration of nonpolar solutes in aqueous solution has led to new ways of thinking about the old issue of free, or "available," volume in liquids. This article surveys the principal new results with…
A well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
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…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
This paper organizes McMillan-Mayer theory, the potential distribution approach, and quasi-chemical theory to provide theory for the thermodynamic effects associated with longer spatial scales involving longer time scales, thus helping to…