Related papers: Equilibrium sampling by re-weighting non-equilibri…
Viscoelastic properties of polymer melts are particularly challenging to compute due to the intrinsic stress fluctuations in molecular dynamics (MD). We compared equilibrium and non-equilibrium MD approaches for extracting the storage (G')…
Non-equilibrium states of a thermodynamic statistical system are investigated using the thermodynamic parameter of the system lifetime, first-passage time, the time before degeneration of the system under influence of fluctuations.…
We study thermodynamic operations which bring a nonequilibrium steady state (NESS) to another NESS in physical systems under nonequilibrium conditions. We model the system by a suitable Markov jump process, and treat thermodynamic…
Consider a system of N identical hard spherical particles moving in a d-dimensional box and undergoing elastic, possibly multi-particle, collisions. We develop a new algorithm that recovers the pre-collision state from the post-collision…
A collisional-radiative non-equilibrium impurity treatment for JOREK 3D nonlinear magneto-hydrodynamic (MHD) simulations has been developed. The impurities are represented by super-particles flowing along the fluid velocity field lines,…
We present three algorithms for calculating rate constants and sampling transition paths for rare events in simulations with stochastic dynamics. The methods do not require a priori knowledge of the phase space density and are suitable for…
The efficient calculation of rare-event kinetics in complex dynamical systems, such as the rate and pathways of ligand dissociation from a protein, is a generally unsolved problem. Markov state models can systematically integrate ensembles…
This work proposes a hybrid modeling framework based on recurrent neural networks (RNNs) and the finite element (FE) method to approximate model discrepancies in time dependent, multi-fidelity problems, and use the trained hybrid models to…
Systems governed by partial differential equations (PDEs) require computationally intensive numerical solvers to predict spatiotemporal field evolution. While machine learning (ML) surrogates offer faster solutions, autoregressive inference…
Equilibrium propagation (EP) is a compelling alternative to the backpropagation of error algorithm (BP) for computing gradients of neural networks on biological or analog neuromorphic substrates. Still, the algorithm requires weight…
Modeling and simulation of complex fluid flows with dynamics that span multiple spatio-temporal scales is a fundamental challenge in many scientific and engineering domains. Full-scale resolving simulations for systems such as highly…
Given nonstationary data from molecular dynamics simulations, a Markovian Langevin model is constructed that aims to reproduce the time evolution of the underlying process. While at equilibrium the free energy landscape is sampled,…
We present an explicit method for simulating stochastic differential equations (SDEs) that have variable diffusion coefficients and satisfy the detailed balance condition with respect to a known equilibrium density. In Tupper and Yang…
In the absence of impurities and boundary effects, first order phase transitions are initiated by the nucleation of critical bubbles. In thermally driven transitions many systems can remain metastable for an extended time, possibly tens of…
This work presents an efficient algorithm for generating statistically representative microstructures of particulate composites in periodic representative volume elements. The Swelling and Random Migration (SRM) algorithm combines…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
The numerical renormalization group (NRG) is tailored to describe interacting impurity models in equilibrium, but faces limitations for steady-state nonequilibrium, arising, e.g., due to an applied bias voltage. We show that these…
The non-equilibrium steady states emerging from stochastic resetting to a distribution is studied. We show that for a range of processes, the steady-state moments can be expressed as a linear combination of the moments of the distribution…
We develop a nonequilibrium mode-coupling theory for uniformly sheared systems starting from microscopic, thermostatted SLLOD equations of motion. Our theory aims at describing stationary-state properties including rheological ones of…
When studying high-dimensional dynamical systems such as macromolecules, quantum systems and polymers, a prime concern is the identification of the most probable states and their stationary probabilities or free energies. Often, these…