Computational Physics
It is not yet clear what drives the adsorption of ions on detonation nanodiamonds (DNDs), which plays a critical role on the loading (unloading) of chemotherapeutic drugs on (from) the surface of DNDs in their targeted therapy applications.…
Magnetic Resonance Elastography allows noninvasive visualization of tissue mechanical properties by measuring the displacements resulting from applied stresses, and fitting a mechanical model. Poroelasticity naturally lends itself to…
Several applications such as nuclear forensics, nuclear fuel cycle simulations and sensitivity analysis require methods to quickly compute spent fuel nuclide compositions for various irradiation histories. Traditionally, this has been done…
We report a direct scheme calculation of kinetic energy functional derivative using Machine Learning. Support Vector Regression and Kernel Ridge Regression techniques were independently employed to estimate the kinetic energy functional and…
An open-sourced multiphase Darcy-Brinkman approach is proposed to simulate two-phase flow in hybrid systems containing both solid-free regions and porous matrices. This micro-continuum model is rooted in elementary physics and volume…
A modification of the saddle point method is proposed for computation of non-stationary wave processes (pulses) in waveguides. The dispersion diagram of the waveguide is continued analytically. A set of possible saddle points on the…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Modeling the effect of complex terrain on high Reynolds number flows is important to improve our understanding of flow dynamics in wind farms and the dispersion of pollen and pollutants in hilly or mountainous terrain as well as the flow in…
This paper presents an extension of the hybrid scheme proposed by Wang et al. (J. Comput. Phys. 229 (2010) 169-180) for numerical simulation of compressible isotropic turbulence to flows with higher turbulent Mach numbers. The scheme still…
The Fast Multipole Method (FMM) obeys periodic boundary conditions "natively" if it uses a periodic Green function for computing the multipole expansion in the interaction zone of each FMM oct-tree node. One can define the "optimal" Green…
The development of physical simulators, called Ising machines, that sample from low energy states of the Ising Hamiltonian has the potential to drastically transform our ability to understand and control complex systems. However, most of…
Motivated by the inadequacy of conducting atomistic simulations of crack propagation using static boundary conditions that do not reflect the movement of the crack tip, we extend Sinclair's flexible boundary condition algorithm [Philos.…
Recent calculations using coupled cluster on solids have raised discussion of using a $N^{-1/3}$ power law to fit the correlation energy when extrapolating to the thermodynamic limit, an approach which differs from the more commonly used…
Neural networks can emulate nonlinear physical systems with high accuracy, yet they may produce physically-inconsistent results when violating fundamental constraints. Here, we introduce a systematic way of enforcing nonlinear analytic…
Scientific codes are an indispensable link between theory and experiment; in (astro-)plasma physics, such numerical tools are one window into the universe's most extreme flows of energy. The discretization of Maxwell's equations - needed to…
General relativistic force-free electrodynamics is one possible plasma-limit employed to analyze energetic outflows in which strong magnetic fields are dominant over all inertial phenomena. The amazing images of black hole shadows from the…
We put forth a long short-term memory (LSTM) nudging framework for the enhancement of reduced order models (ROMs) of fluid flows utilizing noisy measurements for air traffic improvements. Toward emerging applications of digital twins in…
Chromium iodide monolayers, which have different magnetic properties in comparison to the bulk chromium iodide, have been shown to form skyrmionic states in applied electromagnetic fields or in Janus-layer devices. In this work, we…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
We present a new high-order accurate Lagrangian discontinuous Galerkin (DG) hydrodynamic method to simulate material dynamics (for e.g., gasses, fluids, and solids) with up to fourth-order accuracy on cubic meshes. The variables, such as…