Related papers: Advanced Thermostats for Molecular Dynamics
We analyze the dynamics of a Brownian gas in contact with a heat bath in which large temperature fluctuations occur. There are two distinct time scales present, one describes the decay of the fluctuations in the temperature and the other…
Molecular Dynamics and Statistical Mechanics make possible a particle-based understanding of Thermodynamics and Hydrodynamics, including the fascinating Loschmidt contradiction between time-reversible atomistic mechanics and the…
The dynamics of a central spin-1/2 in presence of a local magnetic field and a bath of N spin-1/2 particles is studied in the thermodynamic limit. The interaction between the spins is Heisenberg XY type and the bath is considered to be a…
The Langevin equation is ubiquitously employed to numerically simulate plasmas, colloids and electrolytes. However, the usual assumption of white noise becomes untenable when the system is subject to an external AC electric field. This is…
We study the heat transfer between two nanoparticles held at different temperatures that interact through nonreciprocal forces, by combining molecular dynamics simulations with stochastic thermodynamics. Our simulations reveal that it is…
In this work we compare and characterize the behavior of Langevin and Dissipative Particle Dynamics (DPD) thermostats in a broad range of non-equilibrium simulations of polymeric systems. Polymer brushes in relative sliding motion,…
The physical significance of the stochastic processes associated to the generalized Gibbs ensembles is scrutinized here with special attention to the thermodynamic fluctuations of small systems. The contact with the environment produces an…
A general nonequilibrium thermodynamic theory is developed for time-dependent Langevin dynamics, starting from the common definition of nonequilibrium Gibbs entropy. It is shown that the notations appearing in the First and the Second Law…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
Stochastic thermodynamics provides a useful set of tools to analyze and constrain the behavior of far from equilibrium systems. In this paper, we report an application of ideas from stochastic thermodynamics to the problem of membrane…
Thermostats are dynamic equations used to model thermodynamic variables in molecular dynamics. The applicability of thermostats is based on the ergodic hypothesis. The most commonly used thermostats are designed according to the…
Single molecular motor kinesin harnesses thermal and non-thermal fluctuations to transport various cargoes along microtubules, converting chemical energy to directed movements. To describe the non-thermal fluctuations generated by the…
We present an in-depth investigation of heavy-ion fusion dynamics using a six-dimensional Langevin framework that enables unrestricted motion of the asymmetry parameter. The stochastic formalism naturally incorporates friction effects and…
We investigate a novel type of Langevin model that describes the nonequilibrium dynamics of a classical particle interacting with a spatially extended environment. In this model, a particle, which interacts with the environment through the…
We construct a quantum-circuit framework for finite-temperature molecular dynamics in the canonical ensemble (NVT) with a Langevin thermostat, connecting canonical state preparation to subsequent physical-property readouts. The classical…
The discerning behavior of living systems relies on accurate interactions selected from the lot of molecular collisions occurring in the cell. To ensure the reliability of interactions, binding partners are classically envisioned as finely…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
The present study is based on a recent success of the second-order stochastic fluctuation theory in describing time autocorrelations of equilibrium and nonequilibrium physical systems. In particular, it was shown to yield values of the…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…