Publications associées à Grand potential

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

Design of a compliant load cell with adjustable stiffness

Charles Baur, Lennart Rubbert, Michal Stanislaw Smreczak

Manipulation at the sub-micron scale often requires force-sensing capabilities of milli-to nanonewton forces. This article presents a novel design of a compliant load cell with mechanically adjustable stiffness. The system enables adapting force sensitivit ...

2021

Energetics and mixing of thermally driven flows in Hele-Shaw cells

Hugo Nicolás Ulloa Sánchez

Thermally driven flows in fractures play a key role in enhancing the heat transfer and fluid mixing across the Earth’s lithosphere. Yet the energy pathways in such confined environments have not been characterised. Building on Letelier et al. (J. Fluid Mec ...

Cambridge University Press2021

Experimental analysis of a thermoactive underground railway station

Lyesse Laloui, Alessio Ferrari, Azad Koliji, Jacopo Zannin, Tohid Kazerani

Little is known about the real energy potential of thermoactive underground infrastructures, such as railway stations, that can act as a heating/cooling provider for the built environment. This study presents the results of thermomechanical full-scale in s ...

2021

Charge fluctuations from molecular simulations in the constant-potential ensemble

Sara Bonella, Alessandro Coretti

We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charges of electrode atoms are treated as additional degrees of freedom which evolve in time so as to satisfy the c ...

2020

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Michele Ceriotti, Michael John Willatt

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

Springer International Publishing2020

Energetics of Radiatively Heated Ice-Covered Lakes

Alfred Johny Wüest, Damien Bouffard, Hugo Nicolás Ulloa Sánchez, Kraig Bates Winters

We derive the mechanical energy budget for shallow, ice-covered lakes energized by penetrative solar radiation. Radiation increases the available and background components of the potential energy at different rates. Available potential energy drives under- ...

2019

A Weak Form Implementation of Nonlinear Axisymmetric Shell Equations With Examples

Pedro Miguel Nunes Pereira de Almeida Reis, Matteo Pezzulla

We present a weak form implementation of the nonlinear axisymmetric shell equations. This implementation is suitable to study the nonlinear deformations of axisymmetric shells, with the capability of considering a general mid-surface shape, non-homogeneous ...

2019

Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression

Markus Schneider

Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...

EPFL2018

Mechanical energy budget and mixing efficiency for a radiatively heated ice-covered waterbody

Alfred Johny Wüest, Damien Bouffard, Hugo Nicolás Ulloa Sánchez

Ice-covered waterbodies are far from being quiescent systems. In this paper, we investigate ice-covered freshwater basins heated by solar radiation that penetrates across waters with temperatures below or near the temperature of maximum density. In this sc ...

Cambridge University Press2018

Methodologies for simultaneous optimization of heat, mass, and power in industrial processes

Maziar Kermani

Efficient consumption of energy and material resources, including water, is the primary focus for process industries to reduce their environmental impact. The Conference of Parties in Paris (COP21) highlighted the prominent role of industrial energy effici ...

EPFL2018

Time reversal and symmetries of time correlation functions

Sara Bonella, Alessandro Coretti

The time reversal invariance of classical dynamics is reconsidered in this paper with specific focus on its consequences for time correlation functions and associated properties such as transport coefficients. We show that, under fairly common assumptions ...

Taylor & Francis2018

Toward a unified scoring function for native state discrimination and drug-binding pocket recognition

Stefano Zamuner

Protein folding and receptor–ligand recognition are fundamental processes for any living organism. Although folding and ligand recognition are based on the same chemistry, the existing empirical scoring functions target just one problem: predicting the cor ...

2018

Can we approach the gas-liquid critical point using slab simulations of two coexisting phases?

Dominic John Tildesley

In this paper, we demonstrate that it is possible to approach the gas-liquid critical point of the Lennard-Jones fluid by performing simulations in a slab geometry using a cut-off potential. In the slab simulation geometry, it is essential to apply an accu ...

Amer Inst Physics2016

Free energies for rare events: Temperature accelerated MD and MC

Simone Meloni

In this article we review a set of methods for exploring the space of a set of collective variables, and to reconstruct the associated Landau free energy in presence of metastabilities: Temperature Accelerated Molecular Dynamics (TAMD), its extension, Temp ...

Springer Heidelberg2015

Diamond overgrown InAlN/GaN HEMT

Nicolas Grandjean, Jean-François Carlin

In this work the technology and characterization of nanocrystalline diamond (NCD) films directly grown on InAlN/GaN HEMTs is presented. Optimization of GaN based HEMT process steps including metallization stacks is discussed. A fully processed InAlN/GaN HE ...

2011

Quasi-steady and steady states in global gyrokinetic particle-in-cell simulations

Laurent Villard, Alberto Bottino, Sébastien Jolliet, Paolo Angelino, Ben McMillan, Thibaut Vernay

Collisionless delta-f gyrokinetic particle-in-cell simulations suffer from the entropy paradox, in which the entropy grows linearly in time while low-order moments are saturated. As a consequence, these simulations do not reach a steady state and are unsui ...

American Institute of Physics (AIP)2009

Multistage hydraulic gas compression/expansion systems and methods

Alfred Rufer

Multistage hydraulic systems and methods for converting the potential energy of a pressurized gas, particularly air, into mechanical work operating in motor, and for producing compressed gas from the mechanical work of the rotating shaft (A1.1 ) when rotat ...

2009

Solute energy based REMD : developments and applications to prion protein misfold predictions

Molecular dynamics (MD) simulations have increasingly contributed to the understanding of biomolecular processes, allowing for predictions of thermodynamic and structural properties. Unfortunately, the holy grail of protein structure prediction was soon fo ...

EPFL2008

Temperature-dependent protein backbone dynamics from auto- and cross-correlated NMR relaxation rates

Geoffrey Bodenhausen

The temp. dependence of NMR relaxation rates was investigated for the backbone of 15N/13C labeled human ubiquitin in the temp. range of 20-50 DegC. The 15N autorelaxation rates give evidence that the potential energy functions for 15N-HN bonds are not quad ...

Springer, Springer-Verlag2005