Publications related to Molecular simulation on two-dimensional nanoporous material for energy-efficient separation

Related publications (52)

Exploiting Representation Similarities in Self-Supervised Learning for Vision Tasks

Recent progress in computer vision has been driven by a simple yet transformative observation: the potential of 30-year-old neural networks can be unlocked by massively scaling their parameters and the amount of human-labeled training data. This breakthrou ...

EPFL2025

Crystal, defect, and morphology engineering of porous two-dimensional materials for ionic separation

Heng-Yu Chi

Ordered two-dimensional (2D) materials hosting Å-scale pores are highly promising for enabling challenging separation, thanks to well-defined pore geometry resulting in tight confinement of ions when hosted inside the pore. In addition, the 2D nature of th ...

EPFL2024

Modelleyen: Continual Learning and Planning via Structured Modelling of Environment Dynamics

Boi Faltings, Zeki Doruk Erden

The current machine learning paradigm relies on continuous representations and fixed neural network architectures to approximate environmental structures, leading to challenges with continual learning, internal structure design, and goal-directed behavior ...

Springer Science and Business Media Deutschland GmbH2025

Modulation of Graphene Oxidation Using Substrate-Induced Electron-Hole Puddles for Advancing Molecular Separation

Kumar Varoon Agrawal, Shiqi Huang, Heng-Yu Chi, Kuang-Jung Hsu, Yueqing Shen, Ranadip Goswami

Tuning the reactivity of graphene enables molecular-level engineering of the lattice, achieving desired chemical and structural properties through functionalization, doping, and etching. Atom-thin graphene film hosting Å-scale pores, with capability to dif ...

2025

Explainable modeling for wind power forecasting: A Glass-Box model with high accuracy

Jiannong Fang, Fernando Porté Agel, Wenlong Liao

Machine learning models (e.g., neural networks) achieve high accuracy in wind power forecasting, but they are usually regarded as black boxes that lack interpretability. To address this issue, the paper proposes a glass-box model that combines high accurac ...

2025

Renewable energy integration and waste heat valorization in aluminum remelting for co-producing kerosene and methanol

François Maréchal, Daniel Alexander Florez Orrego, Meire Ellen Gorete Ribeiro Domingos

The aluminium sector relies on natural gas for the conversion of recycled scrap into new feedstock, which results in substantial atmospheric emissions. Hydric resources are also impacted, as they serve as heat sinks for the waste heat generated during the ...

Associazione Italiana Di Ingegneria Chimica2024

LIONHEART: A Layer-based Mapping Framework for Heterogeneous Systems with Analog In-Memory Computing Tiles

David Atienza Alonso, Giovanni Ansaloni, Irem Boybat Kara, Marina Zapater Sancho, Abu Sebastian, Flavio Ponzina, Joshua Alexander Harrison Klein, Yuxuan Wang

When arranged in a crossbar configuration, resistive memory devices can be used to execute Matrix-Vector Multiplications (MVMs), the most dominant operation of many Machine Learning (ML) algorithms, in constant time complexity. Nonetheless, when performing ...

Institute of Electrical and Electronics Engineers (IEEE)2025

An explorative method to support design decisions based on carbon constraints and daylight sufficiency needs

Nazanin Rezaei Oghazi

The global construction industry contributes to 37% of carbon emissions associated to both building operations and construction. To help achieve the net-zero targets set by 2050, it is mandated to achieve a 50% reduction in carbon emissions by 2030. As we ...

EPFL2024

Computational design of complex protein folds and soluble analogs of membrane proteins

Casper Alexander Goverde

Proteins are the molecular machines of life, driving essential biological processes such as enzymatic catalysis, cellular signaling, and immune responses. The ability to design entirely new proteins with desired structures and functions has immense implica ...

EPFL2025

Decarbonizing the fertilizers sector: an alternative pathway for urea and nitric acid production

François Maréchal, Daniel Alexander Florez Orrego, Meire Ellen Gorete Ribeiro Domingos

In order to alleviate the environmental impact that nitrogen fertilizers production is responsible for, several efforts have been addressed to incentivize the partial or total decarbonization of the supply chains of ammonia and its derivatives. The decarbo ...

2024

Bulk measurement of membrane permeability for random cyclic peptides in living cells to guide drug development

Christian Heinis, Alexander Lund Nielsen, Anne Sofie Luise Zarda, Rebecca Manuela Neeser, Nathan Moïse De Sadeleer

Cyclic peptides are attractive for drug discovery due to their excellent binding properties and the potential to cross cell membranes. However, by far not all cyclic peptides are cell permeable, and measuring or predicting their membrane permeability is no ...

Wiley2025

Functionalized Å-scale Pores in Graphene for Carbon Capture

Kuang-Jung Hsu

Single-layer graphene, hosting a high density of functionalized molecular-sieving atom-thick pores, is considered to be an excellent material for gas separation membranes. These functionalized atom-thick pores enable the shortest transport pathway across t ...

EPFL2024

Large Area Monolayer Graphene Transfer in Ultra-High Vacuum

Harald Brune, Stefano Rusponi, Darius Constantin Merk

Graphene transfer methods either employ support layers that have to be removed after transfer, giving rise to impurities, or are based on delamination from bulk crystals, yielding only small flakes with various thicknesses. We present a graphene transfer m ...

American Chemical Society (ACS)2025

Polycondensation as a Universal Method for Preparing High-density Single-atom Catalyst Libraries

Mounir Driss Mensi, Paul Joseph Dyson, Daniel Ortiz Trujillo, Pascal Miéville, Miyeon Chang, Xinbang Wu, Lindsey Eirika Kaelene Frederiksen, Xunhui Wang, Niccolò Martinolli, Laura Piveteau, Ariana Serban, Jaques-Christopher Schmidt, Timo Markus Oskar Felder, David Fernando Reyes Vasquez, Stefano Di Leone

Single-atom catalysts (SACs) present a promising subclass of classic heterogeneous catalysts by maximizing metal dispersion and enhancing efficiency. Although high-density SACs (HD-SACs) are reported, their synthesis is typically constrained to specific me ...

WILEY-V C H VERLAG GMBH2025

Spatio-temporal patterns and drivers of CH4 and CO2 fluxes from rivers and lakes in highly urbanized areas

Alexandre Buttler

Gaseous carbon exchange at the water-air interface of rivers and lakes is an essential process for regional and global carbon cycle assessments. Many studies have shown that rivers surrounding urban landscapes can be hotspots for greenhouse gas (GHG) emiss ...

Elsevier2024

Overcoming Distribution Shifts and Imbalance Challenges in Representation Learning for Deep Regression Models

Ismail Nejjar

Deep learning has shown remarkable potential for industrial applications, particularly in predictive maintenance and condition monitoring. A key challenge in this domain is prognostics, specifically predicting the Remaining Useful Life (RUL) of assets - a ...

EPFL2025

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Homochiral versus Racemic 2D Covalent Organic Frameworks

Sascha Feldmann, Tejas Deshpande

The synthesis of homochiral two-dimensional covalent organic frameworks (2D COFs) from chiral π-conjugated building blocks is challenging, as chiral units often lead to misaligned stacking interactions. In this work, we introduce helical chirality into 2D ...

American Chemical Society (ACS)2025

Tailoring nanocatalysts and reaction interfaces for water- and CO2-electrolysis

Thi Ha My Pham

Renewable energy sources offer a promising solution for mitigating sustainability and CO2 emissions-related issues due to their vast energy generation capacity. They enable hydrogen production via water electrolysis, as well as carbon capture and utilizati ...

EPFL2024

Pinpointing the thermal history of lunar basaltic meteorites in a nutshell

Cyril Cayron, Arthur Brian Aebersold, Philippe Gillet, Rongrong Cai

Native metals of igneous origin are recognized as one of the distinctive features of basalts from the Moon. Our study demonstrates that the tiny Fe-Ni metal blebs nucleated from lunar magma exhibit unanticipated, nutshell-like, crystallographic microstruct ...

Springer Science and Business Media LLC2025