Publication

2023 Roadmap on molecular modelling of electrochemical energy materials

Related publications (32)

An Advanced Alkaline Al-Air Fuel Cell Using L-Ascorbic Acid Interface Layer upon Al Anode via Gradient Anti-corrosion

Al metal is considered as an excellent anode material for metal-air fuel cells thanks to the advantages in terms of capacity and energy density. However, the anodic parasitic corrosion has brought great obstacles to the performance breakthrough of Al-air f ...

AMER CHEMICAL SOC2023

Using Complex Hydrides for Hydrogen Storage and Direct Borohydride Fuel Cells for Electricity Production

Youngdon Ko

Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...

EPFL2023

Expansion Work Recovery of Hydrogen for a FC-Truck-Tentative Design of an Expansion Machine

Alfred Rufer

Hydrogen powered vehicles use high-pressure reservoirs from which the gas is transferred to the low-pressure fuel-cell via a classical pressure reduction valve. In these systems no expansion work is recovered and the question is addressed of the potential ...

MDPI2023

Landscapes of DNA Mechanics and Genomes

Thomas Antonin Zwahlen

The local physical properties - such as shape and flexibility - of the DNA double-helix is today widely believed to be influenced by nucleic acid sequence in a non-trivial way. Furthermore, there is strong evidence that these properties play a role in many ...

EPFL2023

The design and development of anion exchange membranes for hydrogen fuel cells

Xingyu Wu

Hydrogen fuel cells are an essential component of hydrogen economy, which have been advocated as a major path towards the decarbonization of the energy sector. Within the two main types of low-temperature hydrogen fuel cells, anion-exchange membrane fuel c ...

EPFL2023

Emergence of Classical Magnetic Order from Anderson Towers: Quantum Darwinism in Action

Frédéric Mila

Environment is assumed to play a negative role in quantum mechanics, destroying the coherence in a quantum system and, thus, randomly changing its state. However, for a quantum system that is initially in a degenerate ground state, the situation could be d ...

American Physical Society2023

Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling

Sophia Haussener, Shuo Liu, Etienne Boutin, Evan Fair Johnson

Electrochemical conversion of CO2 to fuels and valuable products is one pathway to reduce CO2 emissions. Electrolyzers using gas diffusion electrodes (GDEs) show much higher current densities than aqueous phase electrolyzers, yet models for multi-physical ...

2023

Three-dimensional nanoimaging of fuel cell catalyst layers

Vasiliki Tileli, Robin Pierre Alain Girod, Timon Lazaridis

Catalyst layers in proton exchange membrane fuel cells consist of platinum-group-metal nanocatalysts supported on carbon aggregates, forming a porous structure through which an ionomer network percolates. The local structural character of these heterogeneo ...

NATURE PORTFOLIO2023

Atomic-level structure determination of amorphous molecular solids by NMR

Manuel Cordova, Arthur César Pinon, David Lyndon Emsley, Pinelopi Moutzouri

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Nature Portfolio2023

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Francesco Aquilante

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...

Washington2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

Electron imaging of gas diffusion electrodes for proton exchange membrane fuel cells

Michele Bozzetti

The current energy crisis demands the development of new sustainable energy sources and devices with low environmental impact, including in the field of electrochemical cells. Mass transport limitations can reduce the overall performance of the device by l ...

EPFL2023