Concept

Helmholtz free energy

Related publications (232)

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Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

WILEY2022

Failure mechanism of fine-grained soil-structure interface for energy piles

Lyesse Laloui, Elena Ravera

The response of the soil-structure interface can significantly affect the performance of any geotechnical structure. Thermal cycles are a new factor that influence the response to all structures that have an energy function in addition to the structural on ...

2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

AMER PHYSICAL SOC2022

A comprehensive framework for hard-magnetic beams: Reduced-order theory, 3D simulations, and experiments

Pedro Miguel Nunes Pereira de Almeida Reis, Dong Yan, Arefeh Abbasi

Thin beams made of magnetorheological elastomers embedded with hard-magnetic particles (hard-MREs) are capable of large deflections under an applied magnetic field. We propose a comprehensive framework, comprising a beam model and 3D finite element modelin ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Adsorption Behavior of the Coenzyme NADH at the Carbon/ Electrolyte Interface Determined by Neutron Reflectometry

The adsorption behavior of beta-nicotinamide adenine dinucleotide (NADH) at the carbon/electrolyte interface has been studied using a combination of neutron reflectometry (NR) and solution depletion isotherms. Coupling the NR technique with an electrochemi ...

2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Xiao Zhou, Cheng Chen, Pengfei Ou

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

Physics-informed neural networks for diffraction tomography

Demetri Psaltis, Carlo Gigli, Amirhossein Saba Shirvan, Ahmed Ayoub

We propose a physics-informed neural network (PINN) as the forward model for tomographic reconstructions of biological samples. We demonstrate that by training this network with the Helmholtz equation as a physical loss, we can predict the scattered field ...

SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS2022

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

2021

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Federico Grasselli, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar Albert Engel, Giulio Imbalzano

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

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