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First-principles insights into the structure of the incipient magnesium oxide and its instability to decomposition: Oxygen chemisorption to Mg(0001) and thermodynamic stability

Related publications (42)

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First-principles thermodynamics of precipitation in aluminum-containing refractory alloys

Anirudh Raju Natarajan

Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...

Pergamon-Elsevier Science Ltd2024

First-Principles Thermodynamics of CsSnI3

Nicola Marzari, Lorenzo Monacelli

CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

AMER CHEMICAL SOC2023

Advances in hydration and thermodynamics of cementitious systems

Karen Scrivener, Patrick Juilland, Aslam Kunhi Mohamed, Fabien Jacques Michel Georget, Thomas Matschei

Optimising the hydration of cementitious materials is crucial to leverage their full potential and avoid wasting resources, embodied energy and CO2. Understanding the fundamental mechanisms is key to reach these objectives. In this paper, we review progres ...

Oxford2023

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Eukaryotic organisms play an important role in industrial biotechnology, from the production of fuels and commodity chemicals to therapeutic proteins. To optimize these industrial systems, a mathematical approach can be used to integrate the description of ...

NATURE PORTFOLIO2021

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The exclusive presence of beta -D-ribofuranose in nucleic acids is still a conundrum in prebiotic chemistry, given that pyranose species are substantially more stable at equilibrium. However, a precise characterisation of the relative furanose/pyranose fra ...

NATURE RESEARCH2021

From the Principle of Inertia to the Death Drive: The Influence of the Second Law of Thermodynamics on the Freudian Theory of the Psychical Apparatus

Pierre Magistretti, Jean-Philippe Ansermet

In the Freudian theory of the psychical apparatus, the introduction from the 1920s onward of the second drive dualism appears as a major turning point. The idea of a "death drive," first expressed in Beyond the Pleasure Principle (Freud, 1920), is generall ...

2020

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The nature of the liquid-solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal growth. Most of the established models for crystal growth are based on macroscopic t ...

2020

Ubiquitous aluminium contamination in water and amyloid hybrid membranes as a sustainable possible solution

Francesco Stellacci, Malvina Julia Ida Pauchard, Raffaele Mezzenga

We develop a membrane technology based on amyloid fibrils to remove aluminium from water and minimize its exposure to humans. We study aluminium adsorption by amyloid fibrils by evaluating the binding isotherms, the thermodynamics and the effects of differ ...

2019

Defossilize Switzerland Yes we can

François Maréchal

With the help of thermodynamics and system engineering techniques, we will discuss options to make a country like Switzerland 100% renewable and even negative in carbon dioxide emissions. ...

2019

Non equilibrium thermodynamics of protein organization

Alberto Stefano Sassi

Three quarters of the thesis will be devoted to the discussion of non equilibrium systems. We show how certain biological systems cannot be described by standard thermodynamics. The reason is that the energy consumption due to the hydrolysis of ATP imposes ...

EPFL2018