Related papers: A Direct Two-Dimensional Pressure Formulation in M…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…
Considering the popularity of two-dimensional particle-in-cell simulations, a 2D model of plasma wakefield in the strongly nonlinear (bubble) regime in transversely non-uniform plasma is developed. A differential equation for the boundary…
The paper concerns the nanopowder high-speed, $10^4$ - $10^9$ s${}^{-1}$, compaction processes modeling by a two-dimensional granular dynamics method. Nanoparticles interaction, in addition to known contact laws, included dispersive…
Discrete dislocation dynamics (DDD) simulations offer valuable insights into the plastic deformation and work-hardening behavior of metals by explicitly modeling the evolution of dislocation lines under stress. However, the computational…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
We propose a method to extend the fast on-the-fly weight determination scheme for simulated tempering to two-dimensional space including not only temperature but also pressure. During the simulated tempering simulation, weight parameters…
Flow through porous, elastically deforming media is present in a variety of natural contexts ranging from large-scale geophysics to cellular biology. In the case of incompressible constituents, the porefluid pressure acts as a Lagrange…
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…
A method for calculating the pressure tensor in constant-volume Monte Carlo simulations of convex bodies is presented. In contrast to other approaches, the method requires only an isotropic scaling of the simulation box, and the counting of…
Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is…
A two-dimensional particle-in-cell code for simulation of low-frequency electromagnetic processes in laboratory plasmas has been developed. The code uses the Darwin method omitting the electromagnetic wave propagation. The Darwin method…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Polymeric thin films of various thicknesses, confined between two repulsive walls, have been studied by molecular dynamics simulations. Using the anisotropy of the perpendicular and parallel components of the pressure tensor the surface…
Pressure projection is the single most computationally expensive step in an unsteady incompressible fluid simulation. This work demonstrates the ability of data-driven methods to accelerate the approximate solution of the Poisson equation…
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and…
We propose a meshless method to compute pressure fields from image velocimetry data, regardless of whether this is available on a regular grid as in cross-correlation based velocimetry or on scattered points as in tracking velocimetry. The…
The simulation of granular media is usually done either with event-driven codes that treat collisions as instantaneous but have difficulty with very dense packings, or with molecular dynamics methods that approximate rigid grains using a…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…