Publications related to Relations between heat capacities

Brokering between tenants for an international materials acceleration platform

Giovanni Pizzi, Ivano Eligio Castelli, Francisco Fernando Ramirez

The efficient utilization of resources in accelerated materials science necessitates flexible, reconfigurable software-defined research workflows. We demonstrate a brokering approach to modular and asynchronous research orchestration to integrate multiple ...

CELL PRESS2023

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

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Fast and Durable Lithium Storage Enabled by Tuning Entropy in Wadsley-Roth Phase Titanium Niobium Oxides

Kangning Zhao, Yuehui Li, Liping Zhong, Rui Xia

Wadsley-Roth phase titanium niobium oxides have received considerable interest as anodes for lithium ion batteries. However, the volume expansion and sluggish ion/electron transport kinetics retard its application in grid scale. Here, fast and durable lith ...

WILEY-V C H VERLAG GMBH2023

A data-science approach to predict the heat capacity of nanoporous materials

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Balázs Álmos Novotny, Seyedmohamad Moosavi, Daniele Ongari, Mehrdad Asgari, Andres Adolfo Ortega Guerrero, Özge Kadioglu

The heat capacity of a material is a fundamental property of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most m ...

NATURE PORTFOLIO2022

Molten globule-like transition state of protein barnase measured with calorimetric force spectroscopy

Sebastian James Davis

Understanding how proteins fold into their native structure is a fundamental problem in biophysics, crucial for protein design. It has been hypothesized that the formation of a molten globule intermediate precedes folding to the native conformation of glob ...

National Academy of Sciences2022

Enhanced rate performance of lithium-ion battery anodes using a cobalt-incorporated carbon conductive agent

Xile Hu, Albert Claude Jean-Pierre Daubry, Ming Yang

Lithium-ion batteries with enhanced rate performance are of crucial importance for practical applications. Extensive studies on the structural design and surface modification of electrode materials with the aim of improving the rate performance have been r ...

ROYAL SOC CHEMISTRY2022

Intrinsically High Capacity of Animal Cells From a Symbiotic Cnidarian to Deal With Pro-Oxidative Conditions

Gaëlle Delphine Toullec

The cnidarian-dinoflagellate symbiosis is a mutualistic intracellular association based on the photosynthetic activity of the endosymbiont. This relationship involves significant constraints and requires co-evolution processes, such as an extensive capacit ...

FRONTIERS MEDIA SA2022

Dissipation-Driven Selection under Finite Diffusion: Hints from Equilibrium and Separation of Time Scales

Paolo De Los Rios, Shiling Liang, Daniel Maria Busiello

When exposed to a thermal gradient, reaction networks can convert thermal energy into the chemical selection of states that would be unfavourable at equilibrium. The kinetics of reaction paths, and thus how fast they dissipate available energy, might be do ...

MDPI2021

Microchannel-based Calorimeter for Rapid and Accurate Loss Measurements on High-efficiency Power Converters

Elison de Nazareth Matioli, Remco Franciscus Peter van Erp, Palliyage Srilak Nirmana Perera

The difficulty in accurately measuring losses in high-frequency power converters hinders accurate breakdown of losses which is essential for device and circuit optimization. Electrical methods are often not adequate and calorimetric approaches found in the ...

IEEE2021

Quantifying the technical geothermal potential from shallow borehole heat exchangers at regional scale

Jean-Louis Scartezzini, Nahid Mohajeri Pour Rayeni, Alina Ursula Rosa Walch

The extraction of shallow geothermal energy using borehole heat exchangers (BHEs) is a promising approach for decarbonisation of the heating sector. However, a dense deployment of BHEs may lead to thermal interference between neighboring boreholes and ther ...

Pergamon-Elsevier Science Ltd2020

Nuclear Quantum Effects: Fast and Accurate

Venkat Kapil

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

EPFL2020

Structure and superconductivity in the binary Re1-xMox alloys

Joël Mesot

The binary Re1-xMox alloys, known to cover the full range of solid solutions, were successfully synthesized and their crystal structures and physical properties investigated via powder x-ray diffraction, electrical resistivity, magnetic susceptibility, and ...

AMER PHYSICAL SOC2019

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

Venkat Kapil

Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles. Hence, a fundam ...

AMER CHEMICAL SOC2019

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Venkat Kapil

Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...

2019

J1−J2 square-lattice Heisenberg antiferromagnets with 4d1 spins: AMoOPO4Cl (A=K,Rb)

Henrik Moodysson Rønnow, Peter Babkevich

Magnetic properties of AMoOPO4Cl (A=K,Rb) with Mo5+ ions in the 4d1 electronic configuration are investigated by magnetization, heat capacity, and nuclear magnetic resonance (NMR) measurements on single crystals, combined with powder neutron diffraction ex ...

2017

Magnetic anisotropy in the frustrated spin-chain compound beta-TeVO4

Helmuth Berger

Isotropic and anisotropic magnetic behavior of the frustrated spin-chain compound beta-TeVO4 is reported. Three magnetic transitions observed in zero magnetic field are tracked in fields applied along different crystallographic directions using magnetizati ...

Amer Physical Soc2016

Heat capacity properties of quasi-one-dimensional magnet beta-TeVO4

Helmuth Berger

We studied the temperature dependence of heat capacity C-P(T) of a quasi-one-dimensional magnetic system beta-TeVO4, in a zero magnetic field and a temperature region of 0.1 K

Amer Inst Physics2015

Combined and Distinct Contributions of Different Carbon Nano-Forms in Polypropylene

Nikolaos Nianias

In the present work a thorough investigation of how small amounts of multiwall carbon nanotubes (CNTs), nanodiamonds (NDs), and combinations between them affect the properties and performance of polypropylene (PP) is presented. An improvement on the mechan ...

Wiley-V C H Verlag Gmbh2015

Sensitive THM coupled analysis of buffer-rock barriers for nuclear waste storage

Lyesse Laloui, Alessio Ferrari, Yafei Qiao

The buffer-rock barriers system is widely proved to be one of the most promising options for isolating high-level radioactive waste from the human environment. To certify the efficiency and provide the additional development regarding design and assessment ...

Crc Press-Taylor & Francis Group2015