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6 papers · 1 filter
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation
Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan
Self-diffusion coefficients, , are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobil…
Learning Optimal Forms of Constitutive Relations Characterizing Ion Intercalation from Data in Mathematical Models of Lithium-ion Batteries
Lindsey Daniels, Smita Sahu, Kevin J. Sanders +3
Most mathematical models of the transport of charged species in battery electrodes require a constitutive relation describing intercalation of Lithium, which is a reversible proces…
Learning battery model parameter dynamics from data with recursive Gaussian process regression
Antti Aitio, Dominik Jöst, Dirk Uwe Sauer +1
Estimating state of health is a critical function of a battery management system but remains challenging due to the variability of operating conditions and usage requirements of re…
Electrochemical impedance spectroscopy beyond linearity and stationarity - a critical review
Noël Hallemans, David Howey, Alberto Battistel +7
Electrochemical impedance spectroscopy (EIS) is a widely used experimental technique for characterising materials and electrode reactions by observing their frequency-dependent imp…
Learning robotic milling strategies based on passive variable operational space interaction control
Jamie Hathaway, Alireza Rastegarpanah, Rustam Stolkin
This paper addresses the problem of robotic cutting during disassembly of products for materials separation and recycling. Waste handling applications differ from milling in manufa…