Related papers: Connecting Irreversible to Reversible Aggregation:…
It was predicted and recently experimentally confirmed that systems with microscopically reversible dynamics in locally quadratic potentials warm up faster than they cool down. This thermal relaxation asymmetry challenged the…
We investigate the aggregation kinetics of a simulated telechelic polymer gel. In the hybrid Molecular Dynamics (MD) / Monte Carlo (MC) algorithm, aggregates of associating end groups form and break according to MC rules, while the position…
It is analytically shown that the asymptotic correlations in exactly solvable models following a quantum quench can behave essentially as thermal correlations provided the entanglement between two eigenmodes is sufficiently strong. We…
Thermoreversible sol-gel transitions in solutions of rod-like associating polymers are analyzed by computer simulations and by mean field models. The sol-gel transition is determined by the divergence of the cluster weight average. The…
We propose a theory based on simple physical arguments that describes a non equilibrium steady-state by a temperature-like parameter (an "effective temperature"). We show how one can predict the effective temperature as a function of the…
Elastin-like polypeptides (ELPs) undergo a sharp solubility transition from low temperature solvated phases to coacervates at elevated temperatures, driven by the increased strength of hydrophobic interactions at higher temperatures. The…
Although the reverse non-equilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
The question of thermalisation in closed quantum many-body systems has received a lot of attention in the past few years. An intimately related question is whether a closed quantum system shows irreversible dynamics. However,…
We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…
We propose and investigate a method for identifying timescales of dissipation in nonequilibrium steady states modeled as discrete-state Markov jump processes. The method is based on how the irreversibility-measured by the statistical…
We perform numerical simulations of athermal repulsive frictionless disks and spheres in two and three spatial dimensions undergoing cyclic quasi-static simple shear to investigate particle-scale reversible motion. We identify three classes…
We statistically study vortex reconnections in quantum fluids by evolving different realizations of vortex Hopf links using the Gross--Pitaevskii model. Despite the time-reversibility of the model, we report a clear evidence that the…
We study the time evolution of correlation functions in closed quantum systems for nonequilibrium ensembles of initial conditions. For a scalar quantum field theory we show that generic time-reversal invariant evolutions approach…
We present a feedback protocol that is able to confine a system to a single micro-state without heat dissipation. The protocol adjusts the Hamiltonian of the system in such a way that the Bayesian posterior distribution after measurement is…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
The second law of thermodynamics states that entropy production in macroscopic systems is non-negative, reaching zero only at thermodynamic equilibrium. As a corollary, this implies that the state trajectory of macroscopic systems is…
We revisit the perturbative expansion at high temperature and investigate its convergence by inspecting the renormalisation scale dependence of the effective potential. Although at zero temperature the renormalisation group improved…
We develop a bit-reversible implementation of Milne's Fourth-order Predictor algorithm so as to generate precisely time-reversible simulations of irreversible processes. We apply our algorithm to the collision of two zero-temperature…