Concept

Grand potential

Publications associées (43)

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 ...

ELSEVIER SCIENCE INC2021

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 ...

2021

Experimental analysis of a thermoactive underground railway station

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

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

Importance of Nuclear Quantum Effects for NMR Crystallography

Michele Ceriotti, Venkat Kapil, Edgar Albert Engel

The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential ...

AMER CHEMICAL SOC2021

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

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

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