Related papers: Equilibrium Equality for Free Energy Difference
Brownian dynamics simulations are used to study the detachment of a particle from a substrate. Although the model is simple and generic, we attempt to map its energy, length and time scales onto a specific experimental system, namely a bead…
Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubility of amorphous solids. As an illustration, we compute the…
In open systems with strong coupling, the interaction energy between the system and the environment is significant, so thermodynamic quantities cannot be reliably obtained by traditional statistical mechanics methods. The Hamiltonian of…
We present a novel method for the calculation of the energy density of states D(E) for systems described by classical statistical mechanics. The method builds on an extension of a recently proposed strategy that allows the free energy…
This study examines a new formulation of non-equilibrium thermodynamics, which gives a conditional derivation of the ``maximum entropy production'' (MEP) principle for flow and/or chemical reaction systems at steady state. The analysis uses…
Recent progress on micro- and nanometer scale manipulation has opened the possibility to probe systems small enough that thermal fluctuations of energy and coordinate variables can be significant compared with their mean behavior. We…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…
Bayesian models have many desirable properties, most notable is their ability to generalize from limited data and to properly estimate the uncertainty in their predictions. However, these benefits come at a steep computational cost as…
The Free-Energy-Principle (FEP) is an influential and controversial theory which postulates a deep and powerful connection between the stochastic thermodynamics of self-organization and learning through variational inference. Specifically,…
We present some aspects of the fidelity approach to phase transitions based on lower and upper bounds on the fidelity susceptibility that are expressed in terms of thermodynamic quantities. Both commutative and non commutative cases are…
Work is a process-based quantity, and its measurement typically requires interaction with a measuring device multiple times. While classical systems allow for non-invasive and accurate measurements, quantum systems present unique challenges…
We show that the recently discovered thermodynamic equivalence between noninteracting Bose and Fermi gases in two dimensions, and between one-dimensional Bose and Fermi systems with linear dispersion, both in the grand-canonical ensemble,…
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees…
We study the nature of and approach to thermal equilibrium in isolated quantum systems. An individual isolated macroscopic quantum system in a pure or mixed state is regarded as being in thermal equilibrium if all macroscopic observables…
Buildings rarely perform as designed/simulated and and there are numerous tangible benefits if this gap is reconciled. A new scientific yet pragmatic methodology - called Enhanced Parameter Estimation (EPE) - is proposed that allows…
We propose an edge averaged finite element(EAFE) discretization to solve the Heat-PNP (Poisson-Nernst-Planck) equations approximately. Our method enforces positivity of the computed charged density functions and temperature function. Also…
We use a combination of perturbation theory and numerical techniques to study the equilibration of two interacting fields which are initially at thermal equilibrium at different temperatures. Using standard rules of quantum field theory, we…
One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…
We discuss and qualify a previously unnoticed connection between two different phenomena in the physics of nanoscale friction, general in nature and also met in experiments including sliding emu- lations in optical lattices, and protein…
Quantum work fluctuation theorem (FT) commonly requires the system initially prepared in an equilibrium state. Whether there exists universal exact quantum work FT for initial state beyond equilibrium needs further discussions. Here, I…