相关论文: Estimating Gibbs free energies via isobaric-isothe…
In this paper we consider the problem of obtaining a general port-Hamiltonian formulation of Newtonian fluids. We propose the port-Hamiltonian models to describe the energy flux of rotational three-dimensional isentropic and non-isentropic…
We develop a consistent stochastic thermodynamics for environments composed of thermodynamic reservoirs in an external conservative force field, that is environments described by the Generalized or Gibbs canonical ensemble. We demonstrate…
We study equilibrium droplets in two-phase systems at parameter values corresponding to phase coexistence. Specifically, we give a self-contained microscopic derivation of the Gibbs-Thomson formula for the deviation of the pressure and the…
This work presents a novel, dimensionless model that results in a dimensionless algebraic equation that can be used to quantify the pressure drop associated with the steady state, isothermal flow through a straight, horizontal pipeline, of…
Coarse-grained (CG) molecular simulations have become a standard tool to study molecular processes on time- and length-scales inaccessible to all-atom simulations. Parameterizing CG force fields to match all-atom simulations has mainly…
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach -- based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a…
Normalizing flows are generative models that provide tractable density estimation via an invertible transformation from a simple base distribution to a complex target distribution. However, this technique cannot directly model data…
We calculate thermal fluctuation properties: volume-averaged order parameter, Helmholtz free and internal energies, and their variances of a supersaturated disordered phase in the Gibbs canonical ensemble for an asymmetric (third-order…
Analytical expressions correlating the volumetric flow rate to the inlet and outlet pressures are derived for the time-independent flow of Newtonian fluids in cylindrically-shaped elastic tubes using a one-dimensional Navier-Stokes flow…
We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a non-equilibrium umbrella sampling method, in this case the recently developed…
We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect,…
Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework that bridges this gap by distilling…
The generalized Gibbs free energy and enthalpy is derived in the framework of nonextensive thermodynamics by using the so-called physical temperature and the physical pressure. Some thermodynamical relations are studied by considering the…
In this talk some of the latest data on directed sideward, elliptic, radial, and longitudinal flow at AGS energies will be reviewed. A method to identify the reaction plane event by event and the measurement of its resolution will be…
This paper studies a training method to jointly estimate an energy-based model and a flow-based model, in which the two models are iteratively updated based on a shared adversarial value function. This joint training method has the…
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
The Gibbs sampler (a.k.a. Glauber dynamics and heat-bath algorithm) is a popular Markov Chain Monte Carlo algorithm which iteratively samples from the conditional distributions of a probability measure $\pi$ of interest. Under the…
We introduce a simple model of the time evolution of a binary mixture of compressible fluids including the thermal effects. Despite its apparent simplicity, the model is thermodynamically consistent admitting an entropy balance equation. We…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…