相关论文: Estimating Gibbs free energies via isobaric-isothe…

The entropy change that occurs upon mixing two fluids has remained an intriguing topic since the dawn of statistical mechanics. In this work, we generalize the grand-isobaric ensemble to mixtures, and develop a Monte Carlo algorithm for the…

Entropy has become increasingly central to characterize, understand and even guide assembly, self-organization and phase transition processes. In this work, we build on the analogous role of partition functions (or free energies) in…

We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical…

A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…

We present a fully-explicit, iteration-free, weakly-compressible method to simulate immiscible incompressible two-phase flows. To update pressure, we circumvent the computationally expensive Poisson equation and use the general pressure…

This work generalizes the classical metriplectic formalism to model Hamiltonian systems with nonconservative dissipation. Classical metriplectic representations allow for the description of energy conservation and production of entropy via…

We build and analytically calculate the Generalised Gibbs Ensemble partition function of the integrable Soft Neumann Model. This is the model of a classical particle which is constrained to move, on average over the initial conditions, on…

We introduce and study the adiabatic dynamics of free-fermion models subject to a local Lindblad bath and in the presence of a time-dependent Hamiltonian. The merit of these models is that they can be solved exactly, and will help us to…

We present a new approach to analyze homogeneous nucleation based on non-equilibrium thermodynamics. The starting point is the formulation of a Gibbs equation for the variations of the entropy of the system, whose state is characterized by…

Training normalizing flow generative models can be challenging due to the need to calculate computationally expensive determinants of Jacobians. This paper studies the likelihood-free training of flows and proposes the energy objective, an…

Accurate Gibbs free energies of Fe clusters are required for predictive modeling of Fe cluster growth during condensation of a cooling vapor. We present a straightforward method of calculating free energies of cluster formation using the…

Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…

In this work, we propose a non-parametric probabilistic load flow (NP-PLF) technique based on the Gaussian Process (GP) learning to understand the power system behavior under uncertainty for better operational decisions. The technique can…

Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…

In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule methodologies using the Molecular Dynamics programs:…

Unitary integrable models typically relax to a stationary Generalized Gibbs Ensemble (GGE), but in experimental realizations dissipation often breaks integrability. In this work, we use the recently introduced time-dependent GGE (t-GGE)…

Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper we discuss in detail the interface pinning (IP) method for calculation of the Gibbs free energy difference between a…

We consider the statistical mechanics of a classical particle in a one-dimensional box subjected to a random potential which constitutes a Wiener process on the coordinate axis. The distribution of the free energy and all correlation…

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected…

We derive flow equations for cold atomic gases with one macroscopically populated energy level. The generator is chosen such that the ground state decouples from all other states in the system as the renormalization group flow progresses.…