相关论文: Microscopic modeling of gas-surface scattering. I.…

We introduce a novel approach based on elastic and inelastic scattering rates to extract the hyper-surface of the chemical freeze-out from a hadronic transport model in the energy range from E$_\mathrm{lab}=1.23$ AGeV to…

The interplay between stochastic chemical reactions and diffusion can generate rich spatiotemporal patterns. While the timescale for individual reaction or diffusion events may be very fast, the timescales for organization can be much…

The relaxation dynamics of zero range process (ZRP) has always been an interesting problem. In this study, we set up the relationship between ZRP and traps model, and investigate the slow dynamics of ZRP in the framework of traps model.…

A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…

Collisional and radiative dynamics of a plasma is exposed by so-called Collisional Radiative Models [1] that simplify the chemical kinetics by quasi-steady state assignment on certain types of particles. The assignment is conventionally…

The task of a first principles theoretical calculation of the rate of gas to liquid nucleation has remained largely incomplete despite the existence of reliable results from unbiased simulation studies at large supersaturation. Although the…

The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effects. The commonly used RPMD treatment of gas-phase bimolecular…

A time-domain representation of chromatographic peak shapes is presented as an analytic expression designed for high computational efficiency, which can be used for direct time-domain peak fitting with parameters that represent physical…

Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…

We theoretically investigate equal-mass spin-balanced two-component Fermi gases in which pairs of atoms with opposite spins interact via a short-range isotropic model potential. We probe the distinction between two-dimensional and…

Mass-conserving reaction-diffusion (MCRD) systems are widely used to model phase separation and pattern formation in cell polarity, biomolecular condensates, and ecological systems. Numerical simulations and formal asymptotic analysis…

Using the isothermal molecular dynamics (MD), coalescence/sintering of Au nanoparticles (NPs) was simulated by employing the Nose-Hoover thermostat. The MD simulation was realized by using the well-known open program LAMMPS, its version for…

Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized by the wave number ($k$) dependence of the mean squared…

We report the discovery of phenomena consistent with bad-metal relaxation dynamics in the metallic regime of an optical-lattice Hubbard model. The transport lifetime induced by inter-particle scattering for a mass current of atoms excited…

Computing reactive trajectories and free energy (FE) landscapes associated to rare event kinetics is key to understanding the dynamics of complex systems. The analysis of the FE surface on which the underlying dynamics takes place has…

Efficient and effective modeling of complex systems, incorporating cloud physics and precipitation, is essential for accurate climate modeling and forecasting. However, simulating these systems is computationally demanding since…

We present a theory and accompanying importance sampling method for computing rate constants in spatially inhomogenious systems. Using the relationship between rate constants and path space partition functions, we illustrate that the…

The scattering of electromagnetic waves by an obstacle is analyzed through a set of partial differential equations combining the Maxwell's model with the mechanics of fluids. Solitary type EM waves, having compact support, may easily be…

We investigate the effects of spontaneous scattering on the evolution of entanglement of two atomic samples, probed by phase shift measurements on optical beams interacting with both samples. We develop a formalism of conditional quantum…

While most chemical reactions in the interstellar medium take place in the gas phase, those occurring on the surfaces of dust grains play an essential role. Chemical models based on rate equations including both gas phase and grain surface…