Related papers: Validity of Molecular Dynamics Simulations for Sof…
Depending on how the dynamical activity of a particle in a random environment is influenced by an external field $E$, its differential mobility at intermediate $E$ can turn negative. We discuss the case where for slowly changing random…
We investigate a one-dimensional quantum system with a self-similar arrangement of delta-function potential barriers, exhibiting discrete scale invariance. The singular potential induces kinematically enforced symmetry breaking at $x=0$,…
Molecular dynamics refers to the computer simulation of a material at the atomic level. An open problem in numerical analysis is to explain the apparent reliability of molecular dynamics simulations. The difficulty is that individual…
We consider the dynamics of particle systems where the particles are confined by impenetrable barriers to a bounded, possibly non-convex domain $\Omega$. When particles hit the boundary, we consider an instant change in velocity, which…
In a molecule subjected to no external fields, motion of nuclei is governed by a function V of nuclear coordinates. This function (potential energy) is a sum of two terms: Coulomb repulsion between nuclei and the electronic effective…
In this paper, we present a 2D numerical model developed to simulate the dynamics of soft, deformable particles. To accommodate significant particle deformations, the particle surface is represented as a narrow shell composed of mass points…
The art of making structural, polymeric and metallic glasses is rapidly developing with many applications. A limitation to their use is their mechanical stability: under increasing external strain all amorphous solids respond elastically to…
The dynamics of a test particle interacting with diffusing impurities in one dimension is investigated analytically and numerically. In the absence of an applied external force, the dynamics of the particle can be characterized by a…
The dynamics of dissipative soft-sphere gases obeys Newton's equation of motion which are commonly solved numerically by (force-based) Molecular Dynamics schemes. With the assumption of instantaneous, pairwise collisions, the simulation can…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
A discrete-to-continuum analysis for free-boundary problems related to crystalline films deposited on substrates is performed by $\Gamma$-convergence. The discrete model here introduced is characterized by an energy with two contributions,…
One of the main aims in the next generation of precision cosmology experiments will be an accurate determination of the equation of state (EOS) for the dark energy (DE). If the latter is dynamical, the resulting barotropic index \omega…
The energy of a quantum particle cannot be determined exactly unless there is an infinite amount of time in which to perform the measurement. This paper considers the possibility that $\Delta E$, the uncertainty in the energy, may be…
A molecular dynamics (MD) simulation of planar Couette flow is presented for the minimal channel in which turbulence structures can be sustained. Evolution over a single breakdown and regeneration cycle is compared to computational fluid…
We study dynamics of a classical particle in a one-dimensional potential, which is composed of two periodic components, that are time-independent, have equal amplitudes and periodicities. One of them is externally driven by a random force…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
When granular systems are modeled by frictionless hard spheres, particle-particle collisions are considered as instantaneous events. This implies that while the velocities change according to the collision rule, the positions of the…
Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave.…
We present extensive molecular dynamics simulations of the motion of a single linear rigid molecule in a two-dimensional random array of fixed obstacles. The diffusion constant for the center of mass translation, $D_{\rm CM}$, and for…