Concept

Potentiel chimique

Publications associées (280)

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

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

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

Thermodynamics and kinetics of protonated merocyanine photoacids in water

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Daniel Maria Busiello, Euro Solari, Cristian Pezzato, Stefano Zamuner, Cesare Berton

Metastable-state photoacids (mPAHs) are chemical species whose photo-activated state is long-lived enough to allow for proton diffusion. Liao's photoacid (1) represents the archetype of mPAHs, and is being widely used on account of its unique capability to ...

2020

Comparative assessment of advanced power generation and carbon sequestration plants on offshore petroleum platforms

On conventional offshore petroleum platforms, the combined heat and power production (CHP) currently depends on simple cycle gas turbine systems (SCGT) that operate at lower efficiency and increased environmental impact compared to modern onshore thermoele ...

2020

Influence of Bovine Serum Albumin (BSA) on the Tribocorrosion Behaviour of a Low Carbon CoCrMo Alloy in Simulated Body Fluids

Stefano Mischler, Shoufan Cao, Choshun Yoneyama

Tribocorrosion, as the interaction between mechanical wear and electrochemical corrosion, has been found to be the main problem causing the failure and limiting the lifetime of metal-on-metal artificial hip joints. Better understanding of the tribocorrosio ...

2020

Energy transition challenges in under-occupied homes: Assessment of two peri-urban neighbourhoods of single-family houses

Judith Elisa Drouilles

Current planning policies aim at putting a stop to urban sprawl by favouring densification processes. In this context, future developments are more likely to happen in strategic urban areas than in existing peri-urban neighbourhoods of single-family houses ...

2020

Active Force Generation in Cardiac Muscle Cells: Mathematical Modeling and Numerical Simulation of the Actin-Myosin Interaction

Alfio Quarteroni, Francesco Regazzoni

Cardiac in silico numerical simulations are based on mathematical models describing the physical processes involved in the heart function. In this review paper, we critically survey biophysically-detailed mathematical models describing the subcellular mech ...

SPRINGER SINGAPORE PTE LTD2020

Meso-scale modelling of ASR in concrete: effect of viscoelasticity

Jean-François Molinari, Emil Gallyamov, Mauro Corrado, Roozbeh Rezakhani

A meso-scale numerical model for simulating damage in concrete due to ASR is presented. It accounts for the internal structure of concrete including aggregates and mortar. ASR sites are explicitly represented. This model is extended to account for viscoela ...

2020

Aerosol pH and liquid water content determine when particulate matter is sensitive to ammonia and nitrate availability

Athanasios Nenes, Spyros Pandis

Nitrogen oxides (NOx) and ammonia (NH3) from anthropogenic and biogenic emissions are central contributors to particulate matter (PM) concentrations worldwide. The response of PM to changes in the emissions of both compounds is typically studied on a case- ...

2020

Machine learning for metallurgy II. A neural-network potential for magnesium

William Curtin, Binglun Yin, Eleanor Yi Kei Mak

Interatomic potentials are essential for studying fundamental mechanisms of deformation and failure in metals and alloys because the relevant defects (dislocations, cracks, etc.) are far above the scales accessible to first-principles studies. Existing pot ...

2020

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