Publication

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Publications associées (31)

Dynamism in the context of views out: A literature review

Marilyne Andersen, Caroline Karmann, Yunjoung Cho

Previous studies have shown that access to a satisfactory view to the outside with sufficient daylight is essential for building occupants' health and well-being. It has also been suggested that certain features of visual content improve view-out quality, ...

2023

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

Kyriakos Stylianou, Arunraj Chidambaram

The removal of organophosphorus (OP) herbicides fromwater hasbeen studied using adsorptive removal, chemical oxidation, electrooxidation,enzymatic degradation, and photodegradation. The OP herbicide glyphosate(GP) is one of the most used herbicides worldwi ...

AMER CHEMICAL SOC2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Role of Minimum Adhesive Wear Particle Size in Third-Body Layer Properties

Jean-François Molinari, Son-Jonathan Pham-Ba

We employ a novel discrete element method (DEM) force formulation to simulate adhesive wear and assess the effects of material and loading parameters on the properties of the third-body layer (TBL) formed during sliding motion. The study emphasizes the rol ...

2023

Electrically tunable dipolar interactions between layer-hybridized excitons

Andras Kis, Fedele Tagarelli, Edoardo Lopriore

Transition-metal dichalcogenide bilayers exhibit a rich exciton landscape including layer-hybridized excitons, i.e. excitons which are of partly intra- and interlayer nature. In this work, we study hybrid exciton-exciton interactions in naturally stacked W ...

ROYAL SOC CHEMISTRY2023

incentive Mechanism Design for Responsible Data Governance: A Large-Scale Field Experiment

Boi Faltings, Naman Goel

A crucial building block of responsible artificial intelligence is responsible data governance, including data collection. Its importance is also underlined in the latest EU regulations. The data should be of high quality, foremost correct and representati ...

2023

Correlated insulator collapse due to quantum avalanche via in-gap ladder states

Xi Chen, Camille Didier Georges Aron

The significant discrepancy observed between the predicted and experimental switching fields in correlated insulators under a DC electric field far-from-equilibrium necessitates a reevaluation of current microscopic understanding. Here we show that an elec ...

Nature Portfolio2023

Beam homogeneity of caesium seeded SPIDER using a direct beamlet current measurement

The ITER Heating Neutral Beam (HNB) source prototype SPIDER (Source for the Production of Ions of Deuterium Extracted from a Radio frequency plasma), hosted at the Neutral Beam Test Facility (NBTF) in Padova, Italy, has recently started operating with evap ...

ELSEVIER SCIENCE SA2023

TCAD modelling of a-Si:H devices for particle detection applications

Sylvain Dunand, Nicolas Würsch, Luca Massimiliano Antognini, Giulia Rossi, Matthew James Large

Hydrogenated amorphous silicon (a-Si:H) has been proposed as a suitable material for particle detection applications thanks to its property to be deposited over a large area and above a variety of different substrates, including flexible materials. Moreove ...

Elsevier Sci Ltd2023

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

Seyedmohamad Moosavi, Berend Smit, Elias Moubarak, Susana Garcia Lopez

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 ...

AMER CHEMICAL SOC2023

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

Yaolong Zhang

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 ...

Nature Portfolio2023