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Concept

Configuration entropy

Publications associées (18)

Enhanced Room-Temperature Ionic Conductivity of NaCB11H12 via High-Energy Mechanical Milling

Laura Piveteau, Claudia Esther Avalos

The body-centered cubic (bcc) polymorph of NaCB11H12 has been stabilized at room temperature by highenergy mechanical milling. Temperature-dependent electrochemical impedance spectroscopy shows an optimum at 45-min milling time, leading to an rt conductivi ...

AMER CHEMICAL SOC2021

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat, Daniel Hollas

This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular envir ...

AMER CHEMICAL SOC2020

First principles study of the effect of hydrogen in austenitic stainless steels and high entropy alloys

William Curtin, Xiao Zhou

Hydrogen (H) embrittlement in multicomponent austenitic alloys is a serious limitation to their application in many environments. Recent experiments show that the High-Entropy Alloy (HEA) CoCrFeMnNi absorbs more H than 304 Stainless Steel but is less prone ...

2020

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Michele Ceriotti, Mariana Rossi Carvalho

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of t ...

2018

Polarization of the Renyi Information Dimension With Applications to Compressed Sensing

Emmanuel Abbé, Saeid Haghighatshoar

In this paper, we show that the Hadamard matrix acts as an extractor over the reals of the Renyi Information Dimension (RID), in an analogous way to how it acts as an extractor of the discrete entropy over finite fields. More precisely, we prove that the R ...

Ieee-Inst Electrical Electronics Engineers Inc2017

Statistical-thermodynamics modelling of the built environment in relation to urban ecology

Jean-Louis Scartezzini, Nahid Mohajeri Pour Rayeni

Various aspects of the built environment have important effects on ecology. Providing suitable metrics for the built forms so as to quantify and model their internal relations and external ecological footprints, however, remains a challenge. Here we provid ...

Elsevier2015

Toward Knowledge-Based Grain-Boundary Engineering of Transparent Alumina Combining Advanced TEM and Atomistic Modeling

Cécile Hébert, Paul Bowen, Marco Cantoni, Farhang Nabiei, Michael Stuer, Abhishek Tewari

Transition element dopants (e.g., Y, La) are commonly used as sintering aids in polycrystalline alumina ceramics, which segregate to the grain boundaries and control the grain-boundary mobility. However, due to the extremely thin (

Wiley-Blackwell2015

Neighbourhood morphology and solar irradiance in relation to urban climate

Jean-Louis Scartezzini, Nahid Mohajeri Pour Rayeni, Dan Assouline, Govinda Upadhyay

Assessing the relationship between neighbourhood morphology and urban climate is becoming increasingly important as cities continue to grow and the climate continues to change. Here we focus on the impact of (1) shapes and sizes of buildings, (2) street la ...

2015

Multi Terminal Probabilistic Compressed Sensing

Saeid Haghighatshoar

In this paper, the 'Approximate Message Passing' (AMP) algorithm, initially developed for compressed sensing of signals under i.i.d. Gaussian measurement matrices, has been extended to a multi-terminal setting (MAMP algorithm). It has been shown that simil ...

Ieee2014

Multi Terminal Probabilistic Compressed Sensing

Saeid Haghighatshoar

In this paper, the ‘Approximate Message Passing’ (AMP) algorithm, initially developed for compressed sensing of signals under i.i.d. Gaussian measurement matrices, has been extended to a multi-terminal setting (MAMP algorithm). It has been shown that simil ...

2014

A New Entropy Power Inequality for Integer-Valued Random Variables

Emmanuel Abbé, Saeid Haghighatshoar

The entropy power inequality (EPI) yields lower bounds on the differential entropy of the sum of two independent real-valued random variables in terms of the individual entropies. Versions of the EPI for discrete random variables have been obtained for spe ...

Institute of Electrical and Electronics Engineers2014

First-order coil-globule transition driven by vibrational entropy

Paolo De Los Rios, Francesco Piazza, Carlo Maffi

By shifting the balance between conformational entropy and internal energy, polymers modify their shape under external stimuli, such as changes in temperature. Prominent among such transformations is the coil-globule transition, whereby a polymer can switc ...

Nature Publishing Group2012

Unified cluster expansion method applied to the configurational thermodynamics of cubic Ti1-xAlxN

Alireza Karimi

We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration- and volume-dependent effective cluster interact ...

2011

Short range attractive colloids: Dynamics and energy landscape properties

Giuseppe Foffi

We discuss the static and dynamical properties of a model of short range attractive colloidal systems. Our model is a binary mixture of particles interacting with a modified Lennard-Jones potential that we simulated by molecular dynamics. As previously fou ...

2008

Predicting conformational entropy of bond vectors in proteins by networks of coupled rotators

Geoffrey Bodenhausen

In this article, a formal expression for the conformational entropy of a bond vector in a protein is derived using the networks of coupled rotators model for the description of internal dynamics. Analytical relationships between NMR order parameters and co ...

American Institute of Physics2008

Configurational entropy of hard spheres

Giuseppe Foffi

We numerically calculate the configurational entropy Sconf of a binary mixture of hard spheres, by using a perturbed Hamiltonian method trapping the system inside a given state, which requires fewer assumptions than the previous methods (Speedy 1998 Mol.Ph ...

2007

Diffusivity and configurational entropy maxima in short range attractive colloids

Giuseppe Foffi

We study tagged particle diffusion at large packing fractions, for a model of particles interacting with a generalized Lennard-Jones 2n-n potential, with large n. The resulting short range potential mimics interactions in colloidal systems. In agreement wi ...

2005

Near-field spectroscopy and theoretical modeling of disordered semiconductor quantum wires

Andrea Feltrin

In this thesis work, we report scanning near-field optical photoluminescence spectroscopy measurements with at best 200 nm spatial resolution performed on disordered semiconductor V-groove AlGaAs/GaAs quantum wires. In order to interpret the results of the ...

EPFL2004