Publications related to Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

Related publications (34)

Environmental implications of solid oxide fuel cell system for hydrogen sustainability

François Maréchal, Jan Van Herle, Shivom Sharma, Xinyi Wei, Du Wen, Arthur Waeber

Hydrogen, known for its high energy content and clean combustion, is promising in the energy transition. This study explores the environmental impact of a solid oxide fuel cell (SOFC) system. 1 kg of hydrogen production at 1 bar serves as the functional un ...

2025

Solubilizing and stabilizing C60 with n-type polymer enables efficient inverted perovskite solar cells

Mohammad Khaja Nazeeruddin, Hiroyuki Kanda, Jianxing Xia

Pristine fullerene C60 is currently the best-performing electron transport layer (ETL) for perovskite solar cells (PSCs) but suffers from significant aggregation in solution. Consequently, the high-cost and complex thermal evaporation method is typically u ...

2025

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Design and assessment of an evaporating water-cooled methanation reactor for a SOE-based power-to-methane system

Philippe Aubin

The transition towards clean renewable energy sources, where wind and solar are prone to variation, requires adequate energy storage. Power-to-methane (PtM) systems can be part of the solution. Specifically, solid-oxide-electrolyser (SOE) based PtM systems ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Oleg Boyarkine, Andrei Zviagin

Protein ubiquitin in its +7 charge state microhydrated by 5 and 10 water molecules has been interrogated in the gas phase by cold ion UV/IR spectroscopy. The complexes were formed either by condensing water onto the unfolded bare proteins in a temperature- ...

Amer Chemical Soc2024

Technical note: Two-component electrical-conductivity-based hydrograph separation employing an exponential mixing model (EXPECT) provides reliable high-temporal-resolution young water fraction estimates in three small Swiss catchments

Jana Freiin von Freyberg

The young water fraction represents the portion of water molecules in a stream that have entered the catchment relatively recently, typically within 2-3 months. It can be reliably estimated in spatially heterogeneous and nonstationary catchments from the a ...

Copernicus Gesellschaft Mbh2024

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

The Structural Dispersity of Oligoethylene Glycol-Containing Polymer Brushes Determines Their Interfacial Properties

Harm-Anton Klok

Ought to their bioinert properties and facile synthesis, poly[(oligoethylene glycol)methacrylate]s (POEGMAs) have been raised as attractive alternatives to poly(ethylene glycols) (PEGs) in an array of (bio)material applications, especially when they are ap ...

Amer Chemical Soc2024

Deep learning-based recommendation system for metal-organic frameworks (MOFs)

Berend Smit, Kevin Maik Jablonka, Xiaoqi Zhang

This work presents a recommendation system for metal-organic frameworks (MOFs) inspired by online content platforms. By leveraging the unsupervised Doc2Vec model trained on document-structured intrinsic MOF characteristics, the model embeds MOFs into a hig ...

Royal Soc Chemistry2024

Predictive power-sharing scaling law in double-null L-mode plasmas

Paolo Ricci, Christian Gabriel Theiler, Olivier Claude Martin Février, Garance Hélène Salomé Durr-Legoupil-Nicoud, Louis Nicolas Stenger, Brenno Jason Sanzio Peter De Lucca, Kyungtak Lim

The physical mechanisms regulating the power sharing at the outer targets of L-mode double-null (DN) configurations are investigated using nonlinear, flux-driven, three-dimensional two-fluid simulations. Scans of parameters that regulate the turbulent leve ...

IOP Publishing Ltd2024

Probing proton diffusion as a guide to environmental stability in powder-engineered FAPbI3 and CsFAPbI3 perovskites

Mohammad Khaja Nazeeruddin, Jianxing Xia

Formamidinium lead iodide-based solar cells show promising device reliability. The grain imperfection can be further suppressed by developing powder methodology. The water uptake capability is critical for the stability of a-formamidinium lead triiodide (F ...

ELSEVIER2023

Atmospheric water harvesting in semi-arid regions by membranes: A techno-economic assessment

Kumar Varoon Agrawal, Marina Micari, Xuekui Duan

The availability of a reliable and sufficient amount of water constitutes one of the Sustainable Development Goals set by the United Nations. The provision of water is still challenging in many regions of the world, especially in arid and semi-arid regions ...

ELSEVIER2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Graphene nanoplatelets promoted CoO-based catalyst for low temperature CO2 methanation reaction

Andreas Züttel, Liping Zhong, Thi Ha My Pham, Youngdon Ko

Methanation of CO2 is an important reaction for reducing CO2 emissions in a power-to-gas system. Compared to cobalt supported on gamma-Al2O3, cobalt supported on graphene nanoplatelets (GNPs) showed significantly better performance for CO2 methanation. Cob ...

FRONTIERS MEDIA SA2023

Sunshine and a pinch of tropical soils: A natural, low-cost photo-Fenton variation for safer water, assisted by H2O2 or percabonate

César Pulgarin, Michaël Bensimon, Stefanos Giannakis, Thomas Guillaume

Clean water is essential for human survival, but access to safe drinking water remains a challenge in resource -limited regions. Herein, we explored a low-cost but effective solution for water potabilization using natural iron sources from soils along with ...

ELSEVIER2023

Deposition freezing, pore condensation freezing and adsorption: three processes, one description?

Athanasios Nenes, Mária Lbadaoui-Darvas

Heterogeneous ice nucleation impacts the hydrological cycle and climate through affecting cloud microphysical state and radiative properties. Despite decades of research, a quantitative description and understanding of heterogeneous ice nucleation remains ...

Copernicus GmbH2023

The influence of water-saturation on the strength of volcanic rocks and the stability of lava domes

Marie Estelle Solange Violay, Michael Heap

The rocks forming a volcanic edifice or dome are typically saturated or partially-saturated with water. However, most experiments aimed at better understanding the mechanical behaviour of volcanic rocks have been performed on dry samples, and therefore mos ...

2023

Oxidative Water Treatment: The Track Ahead

Urs von Gunten

Chemical oxidation has been applied in municipal water treatment for more than a century, initially for disinfection. In the early decades, chlorine disinfection was adopted in the fight against waterborne disease. However, the oxidative properties of chlo ...

2023

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023