Concept

Time reversibility

Publications associées (62)

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Recovering Static and Time-Varying Communities Using Persistent Edges

Maximilien Claude Robert Dreveton

This article focuses on spectral methods for recovering communities in temporal networks. In the case of fixed communities, spectral clustering on the simple time-aggregated graph (i.e., the weighted graph formed by the sum of the interactions over all tem ...

Ieee Computer Soc2024

Thermodynamic bounds on time-reversal asymmetry

Shiling Liang

Quantifying irreversibility of a system using finite information constitutes a major challenge in stochastic thermodynamics. We introduce an observable that measures the time-reversal asymmetry between two states after a given time lag. Our central result ...

College Pk2023

Process modeling and integration of hydrogen and synthetic natural gas production in a kraft pulp mill via black liquor gasification

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

The black liquor gasification integrated to chemical plants has shown potential for reducing the process irreversibility and promoting the decarbonization of this industrial sector. In the integrated chemical plants proposed in this work, the purpose is co ...

2023

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Nicola Marzari, Luca Binci

The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...

College Pk2023

Techno-economic and environmental analysis of methanol and dimethyl ether production from syngas in a kraft pulp process

François Maréchal

The conventional configuration of a pulp mill, in which black liquor is concentrated and burnt, is compared to the upgrading gasification routes for methanol (MeOH) or dimethyl ether (DME) co-production. To this end, various exergy-based and environmental ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Integrated production of chemicals and fuels in the pulp industry: techno-economic and environmental analysis of black liquor gasification-based processes

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

The pulp and paper sector is classified as an energy intensive activity and several efforts are being made to mitigate its atmospheric emissions, improve the recovery of residual heat and capitalize on its byproducts. The black liquor (BL) is a byproduct o ...

2022

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Luminescent and electronic properties of perovskite solar cells

Brian Irving Carlsen

Perovskite solar cells show great promise to serve as an alternative for traditional silicon-based solar cells, however several problems present obstacles for their commercialization. Standard perovskite cells contain lead, which is toxic to humans and har ...

EPFL2022

Exergy and environmental analysis of black liquor upgrading gasification in an integrated kraft pulp and ammonia production plant

Daniel Alexander Florez Orrego

The black liquor is a byproduct of the kraft pulping process that contains more than half of the exergy content in the total woody biomass fed to the digester, representing a key supply of renewable energy to the pulping process. In this work, the conventi ...

2021

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