The role of Zn in C-S-H atomic structure, nucleation and growth

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Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Influence of model uncertainty and long term deformations in action effects calculation in reinforced concrete structures

Xhemsi Malja

Most codes of practice adopt a semi probabilistic design approach for the dimensioning and assessment of structures. Accordingly, structural safety is ensured by performing limit state verifications using design values determined with adequately calibrated ...

EPFL2024

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO4

Ellen Fogh, Sofie Janas, Paola Caterina Forino

We investigate the magnetic structure and magnetoelectric(ME) effect in the high -field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 ...

Amer Physical Soc2024

CO2 Capture and Management Strategies for Decarbonizing Secondary Aluminium Production

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

The production of aluminium largely depends on the use of fossil fuels, resulting in the emission of significant amounts of greenhouse gases. As the aluminium industry is working towards decreasing its environmental burdens, the elimination of direct emiss ...

2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

Atomistic modeling of C-S-H: bulk and surface

Ziga Casar

By replacing part of Portland cement with so-called supplementary cementitious materials (SCMs) it is possible to reduce the CO2 footprint of the cement industry. These SCMs are commonly limestone, calcined clay, slag and fly ash. While doing so the early ...

EPFL2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Going Below 50% Clinker Factor in Limestone Calcined Clay Cements (LC3): A Comparison with Pozzolanic Cements from the South American Market

Karen Scrivener, Franco Alberto Zunino Sommariva

Limestone calcined clays are a promising technology as they offer similar performance to OPC from 7 days onwards, while enabling a reduction of the clinker content of 50%. In some regions of the world like South America, pozzolanic cements (i.e., blended c ...

SPRINGER INTERNATIONAL PUBLISHING AG2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Durability Challenges of Low-Grade Calcined Clay Opposed to High-Volume Fly Ash in General Purpose Concrete

Karen Scrivener, Matea Flegar

With the decrease in availability of common supplementary cementitious materials (SCMs) such as fly ash in Europe, the search for appropriate SCMs should be dealt with locally. A com-bination of abundant low-grade calcined clay and limestone powder has pro ...

AMER SOC TESTING MATERIALS2023

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Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

Amer Chemical Soc2024

Influence of model uncertainty and long term deformations in action effects calculation in reinforced concrete structures

Xhemsi Malja

EPFL2024

Going Below 50% Clinker Factor in Limestone Calcined Clay Cements (LC3): A Comparison with Pozzolanic Cements from the South American Market

Karen Scrivener, Franco Alberto Zunino Sommariva

SPRINGER INTERNATIONAL PUBLISHING AG2023