Related papers: A Benchmark Dataset for Machine Learning Surrogate…
Quantitative and realistic computer simulations of mass transfer associated with CO2 disposal in subsurface aquifers is a challenging endeavor. This article has proposed a novel and efficient multiscale modeling framework, and has examined…
Characterizing microstructure-material-property relations calls for software tools which extract point-cloud- and continuum-scale-based representations of microstructural objects. Application examples include atom probe, electron, and…
The dissolution and microfluidic mass transfer of carbon dioxide in water at high-pressure conditions are crucial for a myriad of technological applications, including microreactors, extractions, and carbon capture, utilization, and…
Water (H2O) ice is an important solid constituent of many astrophysical environments. To comprehend the role of such ices in the chemistry and evolution of dense molecular clouds and comets, it is necessary to understand the freeze-out,…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling…
Fast prediction of permeability directly from images enabled by image recognition neural networks is a novel pore-scale modeling method that has a great potential. This article presents a framework that includes (1) generation of porous…
We demonstrate how deep convolutional neural networks can be trained to predict 2+1 D hydrodynamic simulation results for flow coefficients, mean-transverse-momentum and charged particle multiplicity from the initial energy density profile.…
Due to the complex interplay between surface adsorption and hydrodynamic interactions, representative microscopic mechanisms of colloidal membrane fouling are still not well understood. Numerical simulations overcome experimental…
Accurate characterization of subsurface heterogeneity is important for the safe and effective implementation of geological carbon storage (GCS) projects. This paper explores how machine learning methods can enhance data assimilation for GCS…
A new three-dimensional (3D) multiphase computational fluid dynamics (CFD) model for adsorption physics in packed beds of spherical beads is developed and validated. The model is constituted at a macroscopic scale that integrates new…
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these processes can involve the collective reorganization of…
The relative desorption energies of CO and N$_2$ are key to interpretations of observed interstellar CO and N$_2$ abundance patterns, including the well-documented CO and N$_2$H$^+$ anti-correlations in disks, protostars and molecular cloud…
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately…
The goal of co-salient object detection (CoSOD) is to discover salient objects that commonly appear in a query group containing two or more relevant images. Therefore, how to effectively extract inter-image correspondence is crucial for the…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed…
We present the technical details of an experimental method to realize a model system for 2D phase transitions and the glass transition. The system consists of several hundred thousand colloidal super-paramagnetic particles confined by…
Carbon capture and storage (CCS) technology has been applied successfully in recent decades to reduce carbon emissions and alleviate global warming. In this regard, shale reservoirs present tremendous potential for carbon dioxide (CO2)…
Interfaces involving coexisting phases in condensed matter are essential in various examples of soft matter phenomena such as wetting, nucleation, morphology, phase separation kinetics, membranes, phase coexistence in nanomaterials, etc.…