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The processing of energy by transfer and redistribution plays a key role in the evolution of dynamical systems. At the ultrasmall and ultrafast scale of nanosystems, quantum coherence could in principle also play a role and has been…
Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of…
We present results of simulations for a dilute gas of inelastically colliding particles. Collisions are modelled as a stochastic process, which on average decreases the translational energy (cooling), but allows for fluctuations in the…
The elliptic flow for $Z\le2$ particles in heavy ion collisions at energies from several tens to several hundreds MeV per nucleon is investigated by means of transport model,i.e. a new version of the Improved Quantum Molecular Dynamics…
The time evolution of particle number fluctuations in nuclear collisions at intermediate energies ($E_{\rm lab} = 1.23-10A$ GeV) is studied by means of the UrQMD-3.5 transport model. The transport description incorporates baryonic…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
A collisional model of a confined quasi-two-dimensional granular mixture is considered to analyze homogeneous steady states. The model includes an effective mechanism to transfer the kinetic energy injected by vibration in the vertical…
Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Nonthermal velocity distributions with much greater tails than the Maxwellian have been observed for radical atoms in plasmas for a long time. Historically, such velocity distributions have been modeled by a two-temperature Maxwell…
In a mixture of two species of grains of equal size but different mass, placed in a vertically vibrated shallow box, there is spontaneous segregation. Once the system is at least partly segregated and clusters of the heavy particles have…
In this paper, we study the role of collective vibrational motion in the phenomenon of electronic energy transfer (EET) along a chain of coupled electronic dipoles with varying excitation frequencies. Previous experimental work on EET in…
Advancing the debate on quantum effects in light-initiated reactions in biology requires clear identification of non-classical features that these processes can exhibit and utilise. Here we show that in prototype dimers present in a variety…
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
Energy transfer (relaxation) phenomena are ubiquitous in nature. At a macroscopic level, the phenomenological theory of heat (Fourier law) successfully describes heat transfer and energy flow. However, its microscopic origin is still under…
Molecular aggregates can under certain conditions transport electronic excitation energy over large distances due to dipole-dipole interactions. Here, we explore to what extent thermal motion of entire monomers can guide or enhance this…
The charge transfer reaction Ar+ + N2 --> Ar + N2+ has been investigated in a crossed beam experiment in combination with three-dimensional velocity map imaging. Angular differential state-to-state cross sections were determined as a…