相关论文: Viscosity in water from first-principles and deep-…

Estimating the correspondences between pixels in sequences of images is a critical first step for a myriad of tasks including vision-aided navigation (e.g., visual odometry (VO), visual-inertial odometry (VIO), and visual simultaneous…

We introduce a novel masked pre-training technique for graph neural networks (GNNs) applied to computational fluid dynamics (CFD) problems. By randomly masking up to 40\% of input mesh nodes during pre-training, we force the model to learn…

Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…

Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…

We introduce Neural Flow Maps, a novel simulation method bridging the emerging paradigm of implicit neural representations with fluid simulation based on the theory of flow maps, to achieve state-of-the-art simulation of inviscid fluid…

The resolution of the Poisson equation is usually one of the most computationally intensive steps for incompressible fluid solvers. Lately, Deep Learning, and especially Convolutional Neural Networks (CNN), has been introduced to solve this…

We propose a new class of Bayesian neural networks (BNNs) that can be trained using noisy data of variable fidelity, and we apply them to learn function approximations as well as to solve inverse problems based on partial differential…

The direct-forcing immersed boundary method (DF-IBM) algorithm previously developed by the authors is extended by coupling the Navier-Stokes equations with the Newton-Euler equations for rigid body dynamics within the DF-IBM framework. This…

The aim of this paper is to propose a new numerical model to simulate 2D vesicles interacting with a newtonian fluid. The inextensible membrane is modeled by a chain of circular rigid particles which are maintained in cohesion by using two…

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…

Second-order phase transitions are characterized by a divergence of the spatial correlation length of the order parameter fluctuations. For confined systems, this is known to lead to remarkable equilibrium physical phenomena, including…

The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…

The paper is devoted to a detailed analysis of the two important transport processes - the kinematic shear viscosity and the self-diffusion - for all states of liquid water from the triple point to the critical point. Our approach to the…

We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the…

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…

The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…

Solving the two-dimensional shallow water equations is a fundamental problem in flood simulation technology. In recent years, physics-informed neural networks (PINNs) have emerged as a novel methodology for addressing this problem. Given…

Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical force fields. Traditionally, neural network potentials rely on a…

We have developed a machine-learning potential that accurately models the behavior of iron under the conditions of Earth's core. By performing numerous nanosecond scale equilibrium molecular dynamics simulations, the viscosities of liquid…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…