Publication

Thermochemical properties from ab initio calculations: pi- and sigma-free radicals of importance in soot formation: (C3H3)-C-center dot (propargyl), (C4H3)-C-center dot, (C13H9)-C-center dot (phenalenyl), (C6H5)-C-center dot (phenyl), (C10H7)-C-center dot (naphthyl), (C14H9)-C-center dot (anthryl), (C14H9)-C-center dot (phenanthryl), (C16H9)-C-center dot (pyrenyl), (C12H7)-C-center dot (acenaphthyl), and (C12H9)-C-center dot (biphenylyl)

Publications associées (30)

Decomposition method to evaluate district heating/cooling network potential at urban scale

Luc Girardin, François Maréchal, Raphaël Briguet, Ana Catarina Gouveia Braz, Bingqian Liu

In this work, a tool to design district heating networks (DHN) is presented and applied to the city of Lausanne as a case study. The evaluation of the buildings’ heat/cooling demand is performed using a Geographic Information System (GIS) database, built f ...

Associazione Italiana Di Ingegneria Chimica2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

Novel Alkynylation Methods through the Combination of Hypervalent Iodine Reagents and Alkynyl-trifluoroborate Salts

Julien Aymeric Borrel

The alkyne motif is a versatile functional group often encountered in organic chemistry. It can be involved in various transformations such as the alkyne-azide cycloaddition and has found widespread application in medicinal chemistry, chemical biology and ...

EPFL2024

New Applications of 1,3,2-Diazaphospholenes in Catalysis

Johannes Klett

The constant urge to construct new molecules in an economical and sustainable fashion led to the development of numerous metal-catalyzed transformations. Organocatalysts consisting of abundant and more sustainable elements offer an elegant solution to over ...

EPFL2024

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

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Tomasz Poreba

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Royal Soc Chemistry2023

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

Voltage-driven Reactivity of Liquid Ga and CuGa Nanoparticles for Electrocatalytic CO2 Reduction and Synthesis

Valery Okatenko

The rising atmospheric level of carbon dioxide, CO2, contributes to climate change and poses urgent need to find scalable solutions both to decrease its emissions and to be able to recycle it, if the goals of Paris Agreement to limit the temperature rise a ...

EPFL2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

ROYAL SOC CHEMISTRY2023

Experimental study of the hydrodynamic and thermal performances of ventilated wall structures

Mohammad Rahiminejad, Dolaana Khovalyg

The presence of a ventilated air gap behind the external cladding in a building envelope is known to have a tangible contribution to the overall performance of the wall assembly. In the present study, the hydrodynamic and thermal performances of ventilated ...

2023

Charge multipole correlations and order in Cs2TaCl6

Henrik Moodysson Rønnow, Ivica Zivkovic, Jana Pásztorová, Jian Rui Soh

We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5d1 transition-metal double perovskite Cs2TaCl6 using a combination of computational and experimental techniques. Our heat ca ...

AMER PHYSICAL 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

Multiscale enhancement of refrigerant falling film boiling by combining commercially enhanced tubes with nanostructures

John Richard Thome

Multiscale surface structures offer the opportunity to combine the heat transfer enhancement provided by microscale structures with the dryout benefits provided by some nanostructures, which is particularly attractive for falling film evaporators, who have ...

Pergamon-Elsevier Science Ltd2023

Heat transfer of uncoated and nanostructure coated commercially micro-enhanced refrigeration tubes under pool boiling conditions

John Richard Thome

The heat transfer performance of commercially produced micro-enhanced tubes with and without a nanocoating was investigated under pool boiling of saturated refrigerant. These multiscale enhancements were on the outside of 19 mm horizontal copper tubes heat ...

Pergamon-Elsevier Science Ltd2023

Small-scale turbopumps for waste heat recovery applications based on an organic Rankine cycle: a study from pre-design to experimental validation

Sajjad Zakeralhoseini

The organic Rankine cycle (ORC) system is among the technologies applied to exploit waste heat in vehicles. Since common organic fluids have lower latent heat than water, higher mass flow rates are required to convert the same waste heat, considerably incr ...

EPFL2023

Beam radiation penetration in particle b e ds for heat transfer modeling of a centrifugal solar particle receiver

Serdar Hiçdurmaz, Evan Fair Johnson

This article describes a study of beam radiation striking particle beds of randomly packed, spherical par-ticles. The current study is focused on concentrating solar power receivers which use solid particles as a heat transfer medium, but results are appli ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Tunnel junction sensing of TATP explosive at the single-molecule level

Radomir Zikic, Helena Miljkovic

Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we ...

Royal Soc Chemistry2023