Molecular Dynamics of Time Correlations in Solutions

Introduction to the reaction theory and cluster dynamics of enzymes

“…We observed also rather long tails in the energy distribution making high-energy events much more probable than expected from a simple Boltzmann distribution [Ebeling et al, 1995]. Further we have shown that the spectra of the excitations is similar to coloured noise spectra [Ebeling and Podlipchuk, 1996].…”

Bound states of electrons with soliton-like excitations in thermal systems - adiabatic approximations

“…We demonstrated this in figure 1 on the example of the specific heat, taken from an earlier work based on molecular dynamics simulations for Lennard-Jones-like molecules on a plane [16][17][18]. The calculation of the mean potential energy per molecule shows deviations from the ideal low-temperature Dulong-Petit value for a linear lattice, first an increase with temperature and only then a decrease to the ideal gas value.…”

“…Further, it is of relevance whether these excitations are observed in thermal systems. Some evidence for the occurrence of such thermal compression waves comes from earlier simulations for two-dimensional Lennard-Jones systems [16][17][18] Figure 3. Two-dimensional system of 100 Morse molecules (Bσ = 2) with periodic boundary conditions heated to the temperature T = 0.2 (in units of 2D).…”

“…This and other papers, e. g., [14,15] give us a hint that indeed in two-dimensional systems soliton-like excitations occur. Some evidence for the occurrence of thermal compression waves also comes from computer simulations for two-dimensional Lennard-Jones systems [16][17][18]. In these systems energy-rich hard excitations were observed which are capable of activating the imbedded impurities.…”

Nonlinear Dynamics of Active Brownian Particles

“…Superposition of solitons corresponds to multiple collisions in these systems. In higher dimensions a weak localisation of potential energy was observed also at the bindings of the bath molecules and was connected to a transition between different lattice configurations [17,18,19]. We introduce interactions described by the potential U (r 1 , ..., r N ); then the dynamics of Brownian particles is determined by the Langevin equation:…”