相关论文: Phase classification using neural networks: applic…

Solving large complex partial differential equations (PDEs), such as those that arise in computational fluid dynamics (CFD), is a computationally expensive process. This has motivated the use of deep learning approaches to approximate the…

In this report, an analytic model to predict phase transitions of confined fluids in nano systems is presented and it is used to predict the behavior of the confined fluid in nanotubes and nanoslits. In our approach besides including a…

Accurate and efficient climate simulations are crucial for understanding Earth's evolving climate. However, current general circulation models (GCMs) face challenges in capturing unresolved physical processes, such as cloud and convection.…

Simulating abundances of stable water isotopologues, i.e. molecules differing in their isotopic composition, within climate models allows for comparisons with proxy data and, thus, for testing hypotheses about past climate and validating…

Biomolecular condensates are formed via liquid-liquid phase separation of proteins, often together with nucleic acids, typically driven by interactions between low-affinity binding sites. The computational study of such condensates that…

There is growing evidence that electronic and molecular networks present some common universal properties, among which the existence of a self-organized intermediate phase. In glasses, the latter is revealed by the reversibility window…

The Convolutional Neural Networks (CNN) have become very popular recently due to its outstanding performance in various computer vision applications. It is also used over widely studied face recognition problem. However, the existing layers…

Existence and growth of amorphous order in supercooled liquids approaching glass transition is a subject of intense research. Even after decades of work, there is still no clear consensus on the molecular mechanisms that lead to a rapid…

Simulating compositional multiphase flow in porous media is a challenging task, especially when phase transition is taken into account. The main problem with phase transition stems from the inconsistency of the primary variables such as…

Deep convolutional neural network (CNN) based salient object detection methods have achieved state-of-the-art performance and outperform those unsupervised methods with a wide margin. In this paper, we propose to integrate deep and…

We adopt convolutional neural networks (CNN) to predict the basic properties of the porous media. Two different media types are considered: one mimics the sand packings, and the other mimics the systems derived from the extracellular space…

We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic…

The dynamics of supercooled liquids slow down and become increasingly heterogeneous as they are cooled. Recently, local structural variables identified using machine learning, such as "softness", have emerged as predictors of local…

In the present work, 3D convolutional neural networks (CNNs) are trained to link random heterogeneous, two-phase materials of arbitrary phase fractions to their elastic macroscale stiffness thus replacing explicit homogenization…

The ability to recognize the liquid surface and the liquid level in transparent containers is perhaps the most commonly used evaluation method when dealing with fluids. Such recognition is essential in determining the liquid volume, fill…

We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like…

Message passing has evolved as an effective tool for designing Graph Neural Networks (GNNs). However, most existing methods for message passing simply sum or average all the neighboring features to update node representations. They are…

In this study, a recently introduced order parameter called the weighted coordination number (WCN) was used to investigate the liquid-liquid (LL) phase separation, indicating temperature-dependent coarsening of the LL interface as a…

Manufacturing of microstructures using a microfluidic device is a largely empirical effort due to the multi-physical nature of the fabrication process. As such, models are desired that will predict microstructure performance characteristics…

The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…