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

We consider the system of particles on a finite interval with pair-wise nearest neighbours interaction and external force. This model was introduced by Malyshev to study the flow of charged particles on a rigorous mathematical level. It is…

We propose a novel technique for sampling particle physics model parameter space. The main sampling method applied is Nested Sampling (NS), which is boosted by the application of multiple Machine Learning (ML) networks, e.g.,…

We introduce a model for ionic electrodiffusion and osmotic water flow through cells and tissues. The model consists of a system of partial differential equations for ionic concentration and fluid flow with interface conditions at deforming…

This paper presents a novel variational formulation to simulate linear free-surface flow. The variational formulation is suitable for higher-order finite elements and higher-order and higher-continuity shape functions as employed in…

Using molecular simulation, we study the nucleation of liquid droplets from binary mixtures and determine the free energy of nucleation along entropic pathways. To this aim, we develop the $\mu_1 \mu_2 VT-S$ method, based on the…

All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and…

We construct the exact partition function of the Potts model on a complete graph subject to external fields with linear and nematic type couplings. The partition function is obtained as a solution to a linear diffusion equation and the free…

We study the elliptic flow systematically from SIS to RHIC energies in a realistic dynamical cascade model. We compile our results with the recent data from STAR and PHOBOS experiments on elliptic flow of charged particles in Au + Au…

The Pair Approximation method is modified in order to describe the systems with geometrical frustration. The Ising antiferromagnet on triangular lattice with selective dilution (Kaya-Berker model) is considered and a self-consistent…

The details of fluctuation free energy conservation in the gyrofluid model are examined. The polarisation equation relates ExB flow and eddy energy to combinations of the potential and the density and perpendicular temperature. These…

We consider Ising mixed $p$-spin glasses at high-temperature and without external field, and study the problem of sampling from the Gibbs distribution $\mu$ in polynomial time. We develop a new sampling algorithm with complexity of the same…

In this work, we demonstrate how to reliably estimate epistemic uncertainty while maintaining the flexibility needed to capture complicated aleatoric distributions. To this end, we propose an ensemble of Normalizing Flows (NF), which are…

We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated using Bayes identity and information from all the sampled…

Understanding compressible turbulence is critical for modeling atmospheric, astrophysical, and engineering flows. However, compressible turbulence poses a more significant challenge than incompressible turbulence. We present a novel…

In this paper, we establish a connection between the parameterization of flow-based and energy-based generative models, and present a new flow-based modeling approach called energy-based normalizing flow (EBFlow). We demonstrate that by…

We develop an operator splitting method to simulate flows of isothermal compressible natural gas over transmission pipelines. The method solves a system of nonlinear hyperbolic partial differential equations (PDEs) of hydrodynamic type for…

A phase transformation in a metastable phase can be affected when it is subjected to a high intensity ultrasound wave. In this study we determined the effect of oscillation in pressure and temperature on a phase transformation using the…

Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble at the atomic level to reveal the microscopic mechanism. By…

A nonlinear dynamical system model that approximates a microscopic Gibbs field model for the yielding of a viscoplastic material subjected to varying external stress recently reported in [1] is presented. The predictions of the model are in…

The spatiotemporal evolution of pulsating turbulent pipe flow was predicted by deep learning. A convolutional neural network (CNN) and long short-term memory (LSTM) were employed for long-term prediction by recursively predicting the local…