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Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…
Bistability in quantum dot structures is examined by a drift-diffusion model in combination with electron capture and emission processes. Our simulations provide a dynamic scenario with extremely long switching times of the order of months…
In Part I of this work, we proposed a stochastic model describing solute interactions with stationary and moving grain boundaries (GBs) and applied it to planar GBs in 1D systems. The model reproduces nonlinear GB dynamics, solute…
We investigate the effect of fragmentation on the homogeneous free cooling of inelastic hard spheres, using Boltzmann kinetic theory and Direct Monte Carlo simulations. We analyze in detail a model where dissipative collisions may…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
We investigate bistability and memory effects in a molecular junction weakly coupled to metallic leads with the latter being subject to an adiabatic periodic change of the bias voltage. The system is described by a simple Anderson-Holstein…
Simulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the dynamics of the full system. A prime example is a molecular dynamics simulation of a (macro)molecule in…
The collective properties of a binary mixture of A- and B-type self-steering particles endowed with visual perception are studied by computer simulations. Active Brownian particles are employed with an additional steering mechanism, which…
We analyse the effect of intrinsic fluctuations on the properties of bistable stochastic systems with time scale separation operating under1 quasi-steady state conditions. We first formulate a stochastic generalisation of the quasi-steady…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
Active matter systems provide fascinating examples of pattern formation and collective motility without counterparts in equilibrium systems. Here, we employ Brownian dynamics simulations to study the collective motion and self-organization…
A driven Brownian particle (e.g. an adatom on a surface) diffusing on a low-viscosity, periodic substrate may execute multiple jumps. In the presence of an additional periodic drive, the jump lengths and time durations become statistically…
A wide range of disordered materials, from biological to geological assemblies, feature discrete elements undergoing large shape changes. How significant geometrical variations at the microscopic scale affect the response of the assembly,…
Seismogenic plate boundaries are presumed to behave in a similar manner to a densely packed granular medium, where fault and blocks systems rapidly rearrange the distribution of forces within themselves, as particles do in slowly sheared…
Experiments are conducted in a two-dimensional mono-layer vibrofluidized bed of glass beads, with a goal to understand the transition scenario and the underlying microstructure and dynamics in different patterned-states. At small shaking…
We present an equation-free computational approach to the study of the coarse-grained dynamics of {\it finite} assemblies of {\it non-identical} coupled oscillators at and near full synchronization. We use coarse-grained observables which…
We study mixtures of self-propelled and passive rod-like particles in two dimensions using Brownian dynamics simulations. The simulations demonstrate that the two species spontaneously segregate to generate a rich array of dynamical domain…
We investigate the influence of external forces on the collective dynamics of interacting active Brownian particles in two as well as three spatial dimensions. Via explicit coarse graining, we derive predictive models that are applicable…
The coarse-graining approach to deriving the quantum Markovian master equation is revisited, with close attention given to the underlying approximations. It is further argued that the time interval over which the coarse-graining is…
Active Brownian particles (ABPs) are termed out to be a successful way of modeling the moving microorganism on the substrate. In recent studies, it is shown that such organisms can sense the characteristics of the substrate. Motivated by…