Related papers: A computational approach for the study of electrom…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…
In strong electromagnetic fields, unique plasma phenomena and applications emerge, whose description requires recently developed theories and simulations [Y. Shi, Ph.D. thesis, Princeton University (2018)]. In the classical regime, to…
Electron hydrodynamics arises when momentum-relaxing scattering processes are slow compared to momentum-conserving ones. While the microscopic details necessary to satisfy this condition are material-specific, experimentally accessible…
Computational cardiovascular flow modeling plays a crucial role in understanding blood flow dynamics. While 3D models provide acute details, they are computationally expensive, especially with fluid-structure interaction (FSI) simulations.…
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is broken. This causes a problem in the evaluation of…
We leverage physics-embedded differentiable graph network simulators (GNS) to accelerate particulate and fluid simulations to solve forward and inverse problems. GNS represents the domain as a graph with particles as nodes and learned…
A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. The polymers are represented as chains of hard spheres tethered by square wells and interact with…
We suggest a new method of calculation of the equilibrium correlation functions of an arbitrary order for the interacting Fermi-gas model in the frame of the static fluctuation approximation (SFA) method. This method based only on the…
The manner in which electrolyte solutions respond to electric fields is crucial to understanding the behavior of these systems both at, and away from, equilibrium. The present formulation of linear response theory for such systems is…
We propose dynamic non-linear equations for moving surfaces in electromagnetic field. The field is induced by a material body with a boundary of the surface. Correspondingly the potential energy, set by the field at the boundary, can be…
A process-theoretic approach to electrodynamics based on persistent Kac-type stochastic processes is developed. Finite-velocity stochastic propagation is taken as primary, while relativistic wave equations arise as emergent descriptions…
We present a numerical method for Large Eddy Simulations (LES) of compressible two-phase flows. The method is validated for the flow in a micro channel with a step-like restriction. This setup is representative for typical cavitating…
Electro-energy-reaction-diffusion systems are thermodynamically consistent continuum models for reaction-diffusion processes that account for temperature and electrostatic effects in a way that total charge and energy are conserved. The…
The accurate representation of numerous physical, chemical, and biological processes relies heavily on differential equations (DEs), particularly nonlinear differential equations (NDEs). While understanding these complex systems…
The possibility of the existence of quasi-stationary electromagnetic fields in plasma supported by their own self-consistent current follows from Maxwell's equations with field sources. These equations also give rise to a wave equation for…
In this paper we describe a computational model for the simulation of fluid-structure interaction problems based on a fictitious domain approach. We summarize the results presented over the last years when our research evolved from the…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
Turbulent flow has been extensively studied using computational fluid dynamics (CFD) simulations since turbulent flow regime is so frequently encountered in both academic and engineering applications. The high-fidelity simulation of the…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…