Related papers: Temperature and its control in molecular dynamics …
The thermodynamics of quantum systems driven out of equilibrium has attracted increasing attention in last the decade, in connection with quantum information and statistical physics, and with a focus on non-classical signatures. While a…
The local equilibrium thermodynamics is a basic assumption of macroscopic descriptions of the out of equilibrium dynamics for Hamiltonian systems. We numerically analyze the Hamiltonian Potts model in two dimensions to study the violation…
We show how statistical thermodynamics can be formulated in situations in which thermodynamics applies, while equilibrium statistical mechanics does not. A typical case is, in the words of Landau and Lifshitz, that of partial (or…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
The emergence of statistical mechanics from quantum dynamics is a central problem in quantum many-body physics. Deriving observables aligned with the prediction of the canonical ensemble for a quantum system relies on the presence of a bath…
Small systems in a thermodynamic medium --- like colloids in a suspension or the molecular machinery in living cells --- are strongly affected by the thermal fluctuations of their environment. Physicists model such systems by means of…
Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms,…
Thermal comfort in shared spaces is essential to occupants well-being and necessary in the management of energy consumption. Existing thermal control systems for indoor shared spaces adjust temperature set points mechanically, making it…
During recent years the interest to dynamics of quantum systems has grown considerably. Quantum many body systems out of equilibrium often manifest behavior, different from the one predicted by standard statistical mechanics and…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
A system responding to a stochastic driving signal can be interpreted as computing, by means of its dynamics, an implicit model of the environmental variables. The system's state retains information about past environmental fluctuations,…
Ultrafast laser radiation or beams of fast charged particles primarily excite the electronic system of a solid driving the target transiently out of thermal equilibrium. Apart from the nonequilibrium between the electrons and atoms, each…
We introduce an algorithmic model of heat conduction, the thermodynamic graph. The thermodynamic graph is analogous to meshes in the finite difference method in the sense that the calculation of temperature is carried out at the vertices of…
The first law of thermodynamics imposes not just a constraint on the energy-content of systems in extreme quantum regimes, but also symmetry-constraints related to the thermodynamic processing of quantum coherence. We show that this…
We derive a class of thermodynamically consistent variants of Maxwell/Oldroyd-B type models for viscoelastic fluids. In particular, we study the models that allow one to consider temperature dependent material coefficients. This naturally…
Fluctuation theorems are fundamental extensions of the second law of thermodynamics for small nonequilibrium systems. While work and heat are equally important forms of energy exchange, fluctuation relations have not been experimentally…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
A theory of temperature dynamics in many-body systems driven by time-dependent external sources is introduced. The formalism based on the combination of the perturbation theory and the fluctuational-electrodynamics approach in many-body…
Technological and scientific advances have given rise to an era in which coherent quantum-mechanical phenomena can be probed and experimentally-realised over unprecedented timescales in condensed matter physics. In turn, scientific interest…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…