Publications related to Thermodynamics

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

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

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

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

Experimental and theoretical thermodynamic studies in Ba2MgReO6-the ground state in the context of Jahn-Teller effect

Henrik Moodysson Rønnow, Ivica Zivkovic, Jana Pásztorová

We address the degeneracy of the ground state multiplet on the 5d(1) Re6+ ion in double perovskite Ba2MgReO6 using a combination of specific heat measurements and density functional calculations. For Ba2MgReO6, two different ground state multiplets have pr ...

IOP Publishing Ltd2023

Metal-insulator transition in composition-tuned nickel oxide films

Duncan Thomas Lindsay Alexander, Bernat Mundet, Jean-Marc Triscone

Thin films of the solid solution Nd1-xLaxNiO3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, pos ...

IOP Publishing Ltd2023

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Paolo De Los Rios, Daniel Maria Busiello, Stefano Zamuner, Adélaïde Alice Mohr

Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

College Pk2023

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Berend Smit, Susana Garcia Lopez, Elias Moubarak, Seyedmohamad Moosavi

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023

Fluctuations of entropy production of a run-and-tumble particle

Daniel Maria Busiello, Amos Maritan, Deepak Gupta

Out-of-equilibrium systems continuously generate entropy, with its rate of production being a fingerprint of nonequilibrium conditions. In small-scale dissipative systems subject to thermal noise, fluctuations of entropy production are significant. Hithert ...

AMER PHYSICAL SOC2023

Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

Pedro Miguel Nunes Pereira de Almeida Reis, Michael Christopher Gomez

We study elastic ribbons subject to large, tensile pre-stress confined to a central region within the cross-section. These ribbons can buckle spontaneously to form helical shapes, featuring regions of alternating chirality (phases) that are separated by so ...

PERGAMON-ELSEVIER SCIENCE LTD2023

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Thermodynamics

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

Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations

Advances in hydration and thermodynamics of cementitious systems

First-Principles Thermodynamics of CsSnI3

Experimental and theoretical thermodynamic studies in Ba2MgReO6-the ground state in the context of Jahn-Teller effect

Metal-insulator transition in composition-tuned nickel oxide films

Individual and combined benefits of different nonequilibrium proofreading mechanisms

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Fluctuations of entropy production of a run-and-tumble particle

Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

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Chat with Graph Search

Advances in hydration and thermodynamics of cementitious systems

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

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

Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations

First-Principles Thermodynamics of CsSnI3

Metal-insulator transition in composition-tuned nickel oxide films

Experimental and theoretical thermodynamic studies in Ba2MgReO6-the ground state in the context of Jahn-Teller effect

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

Fluctuations of entropy production of a run-and-tumble particle