Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

The hydroxyl radical (OH) fuels atmospheric chemical cycling as the main sink for methane and a driver of the formation and loss of many air pollutants, but direct OH observations are sparse. We develop and evaluate an observation -based proxy for short -t ...

In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transpo ...

The diffusion limit of kinetic systems has been subject of numerous studies since prominent works of Lebowitz et al. [1] and van Kampen [2]. More recently, the topic has seen a fresh interest from the rarefied gas simulation perspective. In particular, Fok ...

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

The one-dimensional transient numerical code of JJ Cooling Innovation has been significantly improved to simulate the thermal/hydraulic performance of pulsating heat pipes (PHPs). Using a mechanistic approach, the liquid slug and vapor plug flows and their ...

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

The design and construction of compact and lightweight gantries for hadron therapy are essential steps toward wider accessibility to this cancer treatment. The use of a high-field steady-state toroidal gantry, i.e., GaToroid, represents an attractive alter ...

Two-dimensional MXenes with their outstanding physical and chemical properties have been extensively used in numerous fields such as electrochemical energy storage, catalysis, and sensing. In these applications, high active surface area and facilitated dif ...

Predicting when phase changes occur in nanoparticles is fundamental for designing the next generation of devices suitable for catalysis, biomedicine, optics, chemical sensing and electronic circuits. The estimate of the temperature at which metallic nanopa ...

The demand for metal alloys with superior structural performance in industrial applications continues to increase, as does the need for more-energy efficient materials and methods. Many materials that are otherwise attractive for structural applications ar ...

Synchrotron radiation observed in a quiescent Tokamak a Configuration Variable (TCV) runaway discharge is studied using filtered camera images targeting three distinct wavelength intervals. Through the tomographic simultaneous algebraic reconstruction tech ...

A porous medium-based representation of nuclear reactors and complex engineering systems more in general can significantly reduce simulation and modelling costs, while preserving a reasonable degree of accuracy via regime map-based correlations for modelli ...

Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

Chattez avec Graph Search

Uncertainty estimation for molecular dynamics and sampling

An observation-based, reduced-form model for oxidation in the remote marine troposphere

Invariance principles in the theory and computation of transport coefficients

Entropic Fokker-Planck kinetic model

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Simulation and experimental validation of pulsating heat pipes

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Universal machine learning for the response of atomistic systems to external fields

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Design of the First HTS Single-Coil Demonstrator of GaToroid Toroidal Gantry for Hadron Therapy

Coating Porous MXene Films with Tunable Porosity for High-Performance Solid-State Supercapacitors

A universal signature in the melting of metallic nanoparticles

Atomic scale investigations of fracture in metal alloys

Tomographic reconstruction of the runaway distribution function in TCV using multispectral synchrotron images

Development of a novel two-phase flow solver for nuclear reactor analysis: algorithms, verification and implementation in OpenFOAM