Publications associées à Système isolé

Thermodynamic bounds on time-reversal asymmetry

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 ...

Amer Physical Soc2023

Mimicking Loading-Induced Cartilage Self-Heating in Vitro Promotes Matrix Formation in Chondrocyte-Laden Constructs with Different Mechanical Properties

Dominique Pioletti, Peyman Karami, Naser Nasrollahzadeh Mamaghani, Theofanis Stampoultzis, Yanheng Guo

Articular cartilage presents a mechanically sensitive tissue. Chondrocytes, the sole cell type residing in the tissue, perceive and react to physical cues as signals that significantly modulate their behavior. Hyaline cartilage is a connective tissue with ...

2023

Water vapor transport in snowpacks

Mahdi Jafari

This thesis is an in-depth treatment of water vapor transport in snowpacks and its impacts on snow structure. The aim is to better understand this transport process and to lay the basis for a model representation in physics-based multi-layer snow models. O ...

EPFL2022

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Röthlisberger, Martin Peter Bircher

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

2020

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

Cristian Pezzato

A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...

ROYAL SOC CHEMISTRY2020

Kinematic and metallicity properties of the Aquarius dwarf galaxy from FORS2 MXU spectroscopy

Pascale Jablonka

Context. Dwarf galaxies found in isolation in the Local Group (LG) are unlikely to have interacted with the large LG spirals, and therefore environmental effects such as tidal and ram-pressure stripping should not be the main drivers of their evolution. Ai ...

EDP SCIENCES S A2020

Microfluidic-based linear-optics label-free imager

Demetri Psaltis

Linear optics based nanoscopy previously reached resolution beyond the diffraction limit, illuminating samples in the visible light regime while allowing light to interact with freely moving metallic nanoparticles. However, the hydrodynamics governing the ...

ROYAL SOC CHEMISTRY2020

Hyperaccurate currents in stochastic thermodynamics

Daniel Maria Busiello

Thermodynamic observables of mesoscopic systems can be expressed as integrated empirical currents. Their fluctuations are bound by thermodynamic uncertainty relations. We introduce the hyperaccurate current as the integrated empirical current with the leas ...

AMER PHYSICAL SOC2019

Electrochemical potential window of battery electrolytes: the HOMO-LUMO misconception

Hubert Girault, Pekka Eero Peljo

A widespread misconception in the lithium ion battery literature is the equality of the energy difference of HOMO and LUMO of the solvent with the electrochemical stability window. HOMO and LUMO are concepts derived from approximated electronic structure t ...

2018

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Matrix-product-operator approach to the nonequilibrium steady state of driven-dissipative quantum arrays

Vincenzo Savona, Hugo Pierre Alexandre Flayac, Eduardo Carlo Mascarenhas Moraes

We develop a numerical procedure to efficiently model the nonequilibrium steady state of one-dimensional arrays of open quantum systems based on a matrix-product operator ansatz for the density matrix. The procedure searches for the null eigenvalue of the ...

American Physical Society2015

One-Pot Polyol Synthesis of Pt/CeO2 and Au/CeO2 Nanopowders as Catalysts for CO Oxidation

Christian Ludwig, Andrea Testino, Mohamed Tarik, Frank Pilger

The facile one-pot synthesis of CeO2-based catalysts has been developed to prepare a relatively large amount of nanopowders with relevant catalytic activity towards CO oxidation. The method consists of a two-steps process carried out in ethylene glycol: in ...

Amer Scientific Publishers2015

Electrostatics of solvated systems in periodic boundary conditions

Nicola Marzari, Oliviero Andreussi

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, the ...

Amer Physical Soc2014

Energy-level alignment in organic dye-sensitized TiO2 from GW calculations

Filippo de Angelis, Luigi Giacomazzi

The electronic energy levels of some representative isolated and oxide-supported organic dyes, relevant for photovoltaic applications, are investigated using many-body perturbation theory within the GW approximation. We consider a set of all-organic dyes ( ...

Amer Inst Physics2013

Conductance Switching and Many-Valued Logic in Porphyrin Assemblies

Nicola Marzari

We investigate quantum interference in the transport properties of porphyrin-based molecular devices, and are able to develop a minimal but qualitatively accurate model of conductance based on the maximally localized Wannier functions of just the isolated ...

Amer Chemical Soc2013

Altered DNA Binding and Amplification of Human Breast Cancer Suppressor Gene BRCA1 Induced by a Novel Antitumor Compound, [Ru(eta(6)-p-phenylethacrynate)Cl-2(pta)]

Paul Joseph Dyson

The ruthenium-based complex [Ru(eta(6)-p-phenylethacrynate)Cl-2(pta)] (pta = 1,3,5-triaza-7-phosphatricyclo-[3.3.1.1]decane), termed ethaRAPTA, is an interesting antitumor compound. The elucidation of the molecular mechanism of drug activity is central to ...

2012

Towards Multi-Level Modeling of Self-Assembling Intelligent Micro-Systems

Alcherio Martinoli, Jürgen Brugger, Grégory Mermoud

We investigate and model the dynamics of two-dimensional stochastic self-assembly of intelligent micro-systems with minimal requirements in terms of sensing, actuation, and control. A microscopic agent-based model accounts for spatiality and serves as a ba ...

IFAAMAS2009

A dual representation for targeting process retrofit, application to a pulp and paper process

François Maréchal, David Brown

A method for the analysis of process energy requirements has been used to identify in an early design stage the potential process retrofit measures in an integrated pulp and paper mill. The minimum energy requirements (MER) of the process were computed by ...

Elsevier2005