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Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
We introduce an Eulerian approach for problems involving one or more soft solids immersed in a fluid, which permits mechanical interactions between all phases. The reference map variable is exploited to simulate finite-deformation…
We study the ionic distribution near a charged surface. A new method for performing Monte Carlo simulations in this geometry is discussed. A theory is then presented that allows us to accurately reproduce the density profiles obtained in…
The adsorption of flexible and highly charged polyelectrolytes onto oppositely charged planar surfaces is investigated by means of Monte Carlo simulations. The effect of image forces stemming from the dielectric discontinuity at the…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
We describe arrangements of ions capable of producing short-range attractive interactions between pairs of charged colloidal spheres in the low temperature strongly correlated limit. For particles of radius $R$ with bare charge $Z$ and…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
The paper deals with the analytical integration of interaction potentials between specific geometries such as disks, cylinders, rectangles, and rectangular prisms. Interaction potentials are modeled as inverse-power laws with respect to the…
We investigate the statistical mechanics of an inhomogeneous Coulomb fluid composed of charged particles with static polarizability. We derive the weak- and the strong-coupling approximations and evaluate the partition function in a planar…
This is the second in a series of papers that investigates the topological susceptibility in the interacting instanton liquid model (IILM) at finite temperature, and deals with the technical issues relating to the Monte Carlo simulations.…
Ion transport measurements are widely used as an indirect probe for various properties of confined electrolytes. It is generally assumed that the ion concentration in a nanoscale channel is equal to the ion concentration in the macroscopic…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
We present a systematic study of the effect of the ion pairing on the gas-liquid phase transition of hard-core 1:1 electrolyte models. We study a class of dipolar dimer models that depend on a parameter R_c, the maximum separation between…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
The bare Coulomb interaction between two like-charges is repulsive. When these charges are immersed in an electrolyte, the thermal fluctuations of the ions turn the bare Coulomb interaction into an effective interaction between the two…
Despite its importance in atmospheric science, much remains unknown about the microscopic mechanism of heterogeneous ice nucleation. In this work, we perform hybrid Monte Carlo simulations of the heterogeneous nucleation of ice on a range…
We study the effect of asymmetry in solvent and ionic size on the equilibrium properties of multivalent ionic solutions near a charged surface. For a single ionic species in solution, we derive a generalized Grahame equation at the charged…
We present an analytical approach to the strong coupling regime of similarly and highly charged plates in the presence of counter-ions. The procedure is physically transparent and based on an exact expansion around the ground state formed…