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A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate…
Mode-coupling theory provides a unified description of the rotational and translational dynamics of polyatomic ions. These molecular ions are distinct from usual models of ion diffusion, such as K+ , Cl- etc., and also different from…
We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…
Numerical solutions of the Enskog-Vlasov (EV) equation are used to determine the velocity distribution function of atoms spontaneously evaporating into near-vacuum conditions. It is found that an accurate approximation is provided by a…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by…
A transit is the motion of a system from one many-particle potential energy valley to another. We report the observation of transits in molecular dynamics (MD) calculations of supercooled liquid argon and sodium. Each transit is a…
Context. Supersonic disordered flows accompany the formation and evolution of MCs. It has been argued that turbulence can support against gravitational collapse and form hierarchical sub-structures. Aims. We study the time evolution of…
When a liquid droplet impacts a vibrated micro-structured surface with asymmetric topology, the liquids perform a horizontal motion during its bouncing. The moving effect is observed when the liquid is in contact with a low surface energy…
The multivariable theory of nucleation [N. V. Alekseechkin, J. Chem. Phys. 124, 124512 (2006)] is applied to the droplet nucleation in a supersaturated single-component vapor; the droplet volume V, temperature T, and volume change rate…
Velocity autocorrelation functions (VAF) of the fluids are studied on short- and long-time scales within a unified approach. This approach is based on an effective summation of the infinite continued fraction at a reasonable assumption…
A particle on a substrate supporting a surface acoustic wave can experience horizontal drift excited by the dry friction force. The effect is referred to as vibrational transportation, or as a surface acoustic wave motor. A traditional…
We study the dynamics of an athermal inertial run-and-tumble particle moving in a shear-thickening medium in $d=1$. The viscosity of the medium is represented by a nonlinear function $f(v)\sim\tan(v)$, while a symmetric dichotomous noise of…
Droplets moving in a microfluidic loop device exhibit both periodic and chaotic behaviors based on the inlet droplet spacing. We propose that the periodic behavior is an outcome of a dispersed phase conservation principle. This conservation…
Studies of the many-body potential surface of liquid sodium have shown that it consists of a great many intersecting nearly harmonic valleys, a large fraction of which have the same frequency spectra. This suggests that a sufficiently…
We study the long-time behavior of a point mass moving in a one-dimensional viscous compressible fluid. Previously, we showed that the velocity of the point mass $V(t)$ satisfies a decay estimate $V(t)=O(t^{-3/2})$~[K. Koike, J.…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
We construct (modified) scattering operators for the Vlasov-Poisson system in three dimensions, mapping small asymptotic dynamics as $t\to -\infty$ to asymptotic dynamics as $t\to +\infty$. The main novelty is the construction of modified…
The velocity autocorrelation function (VACF) encapsulates extensive information about a fluid's molecular-structural and hydrodynamic properties. We address the following fundamental question: How well can a purely hydrodynamic description…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…