Related papers: Simulations and integral-equation theories for dip…
The interactions of ionic liquids (ILs) with organic solutes are of interest to many applications involving the use of ILs as task-specific solvents, such as in sensing devices or catalysis. However, currently little is known about these…
Interlayer excitons (IXs) in hetero-bilayers of transition metal dichalcogenides (TMDs) represent an exciting emergent class of long-lived dipolar composite bosons in an atomically thin, near-ideal two-dimensional (2D) system. The…
We resolve the issue of uniqueness of weak solutions for linear, inertial fluid-poroelastic-structure coupled dynamics. The model comprises a 3D Biot poroelastic system coupled to a 3D incompressible Stokes flow via a 2D interface, where…
Recent experimental advances in nanofluidics have allowed to explore ion transport across molecular-scale pores, in particular for iontronic applications. Two dimensional nanochannels -- in which a single molecular layer of electrolyte is…
The deconfinement phase transition at high baryon densities and low temperatures evades a direct investigation by means of lattice gauge calculations. In order to make this regime of QCD accessible by computer simulations, two proposal are…
This paper builds on two previous works, Lindgren et al. J. Comp. Phys. 371, 712-731 (2018) and Quan et al. arXiv:1807.05384 (2018), to devise a new method to solve the problem of calculating electrostatic interactions in a system composed…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
Bounded potentials are good models to represent the effective two-body interaction in some colloidal systems, such as dilute solutions of polymer chains in good solvents. The simplest bounded potential is that of penetrable spheres, which…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
Controlling interfacial interactions in magnetic/topological insulator heterostructures is a major challenge for the emergence of novel spin-dependent electronic phenomena. As for any rational design of heterostructures that rely on…
The Ornstein-Zernike integral equation method has been employed for a single-component hard sphere fluid in terms of the Percus-Yevick (PY) and Martynov-Sarkisov (MS) approximations. Virial equation of state has been computed in both…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
We have employed the multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid in which the suspended particles can have various sizes and different permittivites. The point-dipole (PD)…
Orbital and spin ordering phenomena in strongly correlated systems are commonly studied using the local-density approximation + dynamical mean-field theory approach. Typically, however, such simulations are restricted to simplified models…
Two-dimensional election gases (2DEG), arising due to quantum confinement at interfaces between transparent conducting oxides, have received tremendous attention in view of electronic applications. The challenge is to find a material system…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
Using 3D particle-in-cell (PIC) simulations, we study magnetic reconnection with the x-line being spatially confined in the current direction. We include thick current layers to prevent reconnection at two ends of a thin current sheet that…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution…
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these…