Related papers: Connecting Irreversible to Reversible Aggregation:…
For many real physico-chemical complex systems detailed mechanism includes both reversible and irreversible reactions. Such systems are typical in homogeneous combustion and heterogeneous catalytic oxidation. Most complex enzyme reactions…
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal…
The kinetic equations describing irreversible aggregation and the scaling approach developed to describe them in the limit of large times and large sizes are tersely reviewed. Next, a system is considered in which aggregates can only react…
We propose an easily implemented approach to study time-dependent correlation functions of one dimensional systems at finite temperature T using the density matrix renormalization group. The entanglement growth inherent to any…
The entropy production rate (EPR), a key measure of thermodynamic irreversibility in stochastic thermodynamics, is difficult to determine directly in experiments, motivating lower-bound-based estimation from observations. However, a…
We leverage the Keldysh formalism to extend our implementation of finite temperature coupled cluster theory [\textit{J. Chem. Theory Comput.} 2018, \textit{14}, 5690-5700] to thermal systems that have been driven out of equilibrium. The…
Results from molecular dynamics simulations of simple, structured particles capable of self-assembling into polyhedral shells are described. The analysis focuses on the growth histories of individual shells in the presence of an explicit…
Dynamical Ensemble Equivalence between hydrodynamic dissipative equations and suitable time-reversible dynamical systems has been investigated in a class of dynamical systems for turbulence. The reversible dynamics is obtained from the…
We derive the main equations of irreversible thermodynamic including the expression for the Glansdorff-Prigogine extremal principle from stochastic thermodynamics. To this end, we analyze a system that is subject to gradients of temperature…
We demonstrate an archetypal Loschmidt-echo experiment involving thousands of droplets which interact in a reversible fashion via a viscous fluid. Firstly, we show that, unlike equilibrium systems, periodically driven microfluidic emulsions…
The aggregation of particles in the free molecular regime is determined approximately for situations with a high degree of translational energy equilibration. The mean particle sizes develop linearly in time. Scaling relations are used to…
Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 134111 (2011)] a method was proposed to implement infinite…
Topological phase space disconnection has been recently found to be a general phenomenon in isolated anisotropic spin systems. It sets a general framework to understand the emergence of ferromagnetism in finite magnetic systems starting…
We propose a new approach concerning the introduction of time-irreversibility in statistical mechanics. It is based on a transition function defined in terms of path integral and verifying a time-irreversible equation. We show first how…
The mechanisms governing mechanical dissipation in amorphous tantala are studied at microscopic scale via Molecular Dynamics simulations, namely by mechanical spectroscopy in a wide range of temperature and frequency. We find that…
We study the self-assembly behaviour of patchy particles with `protein-like' interactions that can be considered as a minimal model for the assembly of viral capsids and other shell-like protein complexes. We thoroughly explore the…
We study entanglement dynamics in a system consisting of a qubit dispersively coupled to a finite-temperature, dissipative, driven oscillator. We show that there are two generic ways to generate entanglement: one can entangle the qubit…
Mechanisms of locomotion in microscopic systems are of great interest not only for technological applications, but also for the sake of understanding, and potentially harnessing, processes far from thermal equilibrium. Down-scaling is a…
We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…
Macroscopic many-body systems always exhibit irreversible behaviors together with the entropy increase. However, the underlying microscopic dynamics of the many-body system, either the (quantum) von Neumann or (classical) Liouville…