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Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…
We present a systematic study of the self-diffusion coefficient for a fluid of particles interacting via the square-well pair potential by means of molecular dynamics simulations in the canonical (N,V,T) ensemble. The discrete nature of the…
We review recent progress in developing effective field theories (EFTs) for non-equilibrium processes at finite temperature, including a new formulation of fluctuating hydrodynamics, and a new proof of the second law of thermodynamics.…
The instability of the interface between a dielectric and a conducting liquid, excited by a spatially homogeneous interface-normal time-periodic electric field, is studied based on experiments and theory. Special attention is paid to the…
We present a validation of a three-dimensional, two-fluid simulation of plasma turbulence in the TJ-K stellarator, a low temperature plasma experiment ideally suited for turbulence measurements. The simulation is carried out by the GBS…
We simulate the mesoscopic dynamics of droplets formed by phase separated fluids at nanometer scales where thermal fluctuations are significant. Both spherical droplets fully immersed in a second fluid and sessile droplets which are also in…
An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…
We theoretically explore the effect of a transverse electric field on the frictional response of a bi-layer of packed zwitterionic molecules. The dipole-moment reorientation promoted by the electric field can lead to either stick-slip or…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
This paper explores how competing interactions in the intermolecular potential of fluids affect their structural transitions. This study employs a versatile potential model with a hard core followed by two constant steps, representing wells…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
We consider the fluctuation modes around a hypersurface $\Sigma_c$ in a $(d+2)$-dimensional product Einstein manifold, with $\Sigma_c$ taken either near the horizon or at some finite cutoff from the horizon. By mapping the equations that…
Phase transitions share the universal feature of enhanced fluctuations near the transition point. Here we show that density fluctuations reveal how a Bose-Einstein condensate of dipolar atoms spontaneously breaks its translation symmetry…
In computational models of microchannel flows, the Helmholtz-Smoluchowski slip velocity boundary condition is often used because it approximates the motion of the electric double layer without resolving the charge density profiles close to…
Weakly conducting dielectric liquid drops suspended in another dielectric liquid and subject to an applied uniform electric field exhibit a wide range of dynamical behaviors contingent on field strength and material properties. These…
Evaluating the total energy of an extended distribution of point charges, which interact through the Coulomb potential, is central to the study of condensed matter. With near ubiquity, the summation required is carried out using Ewald's…
The dielectric nature of polar liquids underpins much of their ability to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is particularly pronounced under the periodic…
Molecular modelling and simulation of the surface tension of fluids with force fields is discussed. 29 real fluids are studied, including nitrogen, oxygen, carbon dioxide, carbon monoxide, fluorine, chlorine, bromine, iodine, ethane,…