Related papers: A Direct Two-Dimensional Pressure Formulation in M…
At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral…
The design of microfluidic devices is a cumbersome and tedious process that can be significantly improved by simulation. Methods based on Computational Fluid Dynamics (CFD) are considered state-of-the-art, but require extensive compute time…
A Molecular Dynamics (MD) parallel to the Control Volume (CV) formulation of fluid mechanics is developed by integrating the formulas of Irving and Kirkwood, J. Chem. Phys. 18, 817 (1950) over a finite cubic volume of molecular dimensions.…
We derive new equations using the mixed-frame approach for one- and two-dimensional (axisymmetric) time-dependent radiation transport and the associated couplings with matter. Our formulation is multi-group and multi-angle and includes…
We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing machine learning approaches usually first predict distances…
Using the Surface Evolver software, we perform numerical simulations of point-like deformations in a two-dimensional foam. We study perturbations which are infinitesimal or finite, isotropic or anisotropic, and we either conserve or do not…
In this paper, the pressure correctionfinite element method is proposed for the 2D/3D time-dependent thermomicropolarfluid equations. Thefirst-order and second-order backward difference formulas (BDF) are adopted to approximate the time…
Observations of non-thermal emission from several supernova remnants suggest that magnetic fields close to the blastwave are much stronger than would be naively expected from simple shock compression of the field permeating the interstellar…
Cosmological field-level inference requires differentiable forward models that solve the challenging dynamics of gas and dark matter under hydrodynamics and gravity. We propose a hybrid approach where gravitational forces are computed using…
Diverse approaches to HFCG's inductance,resistance and armature expansion calculating are evaluated. Comparison of simulated and experimentally obtained results is provided. Validity criteria for different simulation models are proposed.…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
We compute the energy levels of a 2D Hydrogen atom when a constant magnetic field is applied. With the help of a mixed-basis variational method, we calculate the energy eigenvalues of the 1S, 2P- and 3D- levels. We compare the computed…
Two-dimensional (2D) fluorescence-excitation (2D-FLEX) spectroscopy is a recently proposed nonlinear femtosecond technique for the detection of photoinduced dynamics. The method records a time-resolved fluorescence signal in its excitation-…
We analyze actual methods that generate smooth frame fields both in 2D and in 3D. We formalize the 2D problem by representing frames as functions (as it was done in 3D), and show that the derived optimization problem is the one that…
The development of a set of high-order accurate finite-volume formulations for evaluation of the pressure gradient force in layered ocean models is described. A pair of new schemes are presented, both based on an integration of the contact…
Dynamic mode decomposition (DMD) is a popular technique for modal decomposition, flow analysis, and reduced-order modeling. In situations where a system is time varying, one would like to update the system's description online as time…
We introduce a method for calculating the probability density function (PDF) of a turbulent density field in three dimensions using only information contained in the projected two-dimensional column density field. We test the method by…
The filtration of fluid in 2D porous medium is simulated by the molecular dynamics technique. The high concentration of fluid is created at the initial point in time and the number of fluid particles is investigated in all porous. The…
We propose a system to optimize parametric designs subject to radiation pressure, \ie the effect of light on the motion of objects. This is most relevant in the design of spacecraft, where radiation pressure presents the dominant…
Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic interactions in computer simulations of polar and charged…