Explanipedia

LLZO Simulation Trajectories Open

Samuel W. Coles · 2025

Simulation trajectories (in xyz/gro/xtc format) at a range of temperatures of LLZO (from 500 K to 800 K), produced using MetalWalls (doi: 10.21105/joss.02373) and converted to gro format.

Nanoconfined superionic water is a molecular superionic Open

Samuel W. Coles, Amir Hajibabaei, Venkat Kapil, Xavier R. Advincula, Christoph Schran , et al. · 2025

Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implications for planetary interiors and energy applications. Recently…

Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation Open

Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan · 2024

Self-diffusion coefficients, D*, are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean squared displacements (MSDs) of mobile species. MSDs derived from simulations exhibit statis…

Nuclear quantum effects induce superionic proton transport in nanoconfined water Open

Pavan Ravindra, Xavier R. Advincula, Benjamin X. Shi, Samuel W. Coles, Angelos Michaelides , et al. · 2024

Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulations, we study the role of nuclear quantum effects in induci…

Phase segregation and nanoconfined fluid O2 in a lithium-rich oxide cathode Open

Kit McColl, Samuel W. Coles, Pezhman Zarabadi–Poor, Benjamin J. Morgan, M. Saiful Islam · 2024

kinisi: Bayesian analysis of mass transport frommolecular dynamics simulations Open

Andrew R. McCluskey, Alexander G. Squires, Josh Dunn, Samuel W. Coles, Benjamin J. Morgan · 2024

kinisi is a Python package for estimating transport coefficients-e.g., self-diffusion coefficients, * -and their corresponding uncertainties from molecular dynamics simulation data.It includes an implementation of the approximate Bayesian …

Phase segregation and nanoconfined fluid O2 in a lithium-rich oxide cathode Open

Kit McColl, Samuel W. Coles, Pezhman Zarabadi–Poor, Benjamin J. Morgan, M. Saïful Islam · 2024

Lithium-rich oxide cathodes lose energy density during cycling due to atomic disordering and nanoscale structural rearrangements, both of which are challenging to characterise. Here, we resolve the kinetics and thermodynamics of these proc…

Molecular dynamics simulations of cubic LLZO at 700 K Open

Samuel W. Coles · 2024

Classical molecular dynamics were run using the metalwalls code [doi:10.21105/joss.02373]. We used the DIPPIM polarisable ion force field, as parameterised by Burbano et al. [doi:10.1103/physrevlett.116.135901], due to its proven accuracy …

Molecular dynamics simulations of cubic LLZO at 700 K Open

Samuel W. Coles · 2024

Classical molecular dynamics were run using the metalwalls code [doi:10.21105/joss.02373]. We used the DIPPIM polarisable ion force field, as parameterised by Burbano et al. [doi:10.1103/physrevlett.116.135901…

Phase segregation and nanoconfined fluid O2 in a lithium-rich oxide cathode Open

Kit McColl, Samuel W. Coles, Pezhman Zarabadi–Poor, Benjamin J. Morgan, M. Saïful Islam · 2023

Lithium-rich oxide cathodes lose energy density during cycling due to atomic disordering and nanoscale structural rearrangements, both of which are challenging to characterise. Here, we resolve the kinetics and thermodynamics of these proc…

Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4 Open

Briséïs Mercadier, Samuel W. Coles, Mathieu Duttine, Christophe Legein, Monique Body , et al. · 2023

Introducing compositional or structural disorder within crystalline solid electrolytes is a common strategy for increasing their ionic conductivity. (M,Sn)F₂ fluorites have previously been proposed to exhibit two forms of disord…

RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics Open

Samuel W. Coles, Benjamin J. Morgan, Benjamin Rotenberg · 2023

RevelsMD is a new open source Python library, which uses reduced variance force sampling based estimators to calculate 3D particle densities and radial distribution functions from molecular dynamics simulations. This short note describes t…

Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4 Open

Briséïs Mercadier, Samuel W. Coles, Mathieu Duttine, Christophe Legein, Monique Body , et al. · 2023

Introducing compositional or structural disorder within crystalline solid electrolytes is a common strategy for increasing their ionic conductivity. (M,Sn)F2 fluorites have previously been proposed to exhibit two forms of disorder within t…

Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF4 Open

Briséïs Mercadier, Samuel W. Coles, Mathieu Duttine, Christophe Legein, Monique Body , et al. · 2023

Introducing compositional or structural disorder within crystalline solid electrolytes is a common strategy for increasing their ionic conductivity. (M,Sn)F2 fluorites have previously been proposed to exhibit two forms of disorder within t…

Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation Open

Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan · 2023

Self-diffusion coefficients, $D^*$, are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobile species. MSDs derived from simulation exhibit statistical…

Phase segregation and nanoconfined fluid O2 in a lithium-rich oxide cathode Open

Kit McColl, Samuel W. Coles, Pezhman Zarabadi–Poor, Benjamin J. Morgan, M. Saïful Islam · 2023

Lithium-rich oxide cathodes lose energy density during cycling due to atomic disordering and nanoscale structural rearrangements, both of which are challenging to characterise. Here we use a combined approach of ab initio molecular dynamic…

Data Set For Revels-MD tutorials Open

Samuel W. Coles · 2023

This small data set contains the trajectory files necessary to run the tutorials for the revelsmd (https://github.com/user200000/revelsmd) the trajectories were generated using lammps (https://www.lammps.org/#gsc.tab=0) and gromacs (https:…

Data Set For Revels-MD tutorials Open

Samuel W. Coles · 2023

This small data set contains the trajectory files necessary to run the tutorials for the revelsmd (https://github.com/user200000/revelsmd) the trajectories were generated using lammps (https://www.lammps.org/#gsc.tab=0) and gromacs (https:…

Anion-polarisation-directed short-range-order in antiperovskite Li2FeSO Open

Samuel W. Coles, Viktoria Falkowski, Harry S. Geddes, Gabriel E. Pérez, Samuel G. Booth , et al. · 2023

Anion polarisation in heterocationic Li 2 FeSO stabilises polar anion coordination in opposition to the predictions from simple point-charge electrostatics. This behaviour gives local configurational under-constraint and causes long-range …

Anion-polarisation-directed short-range-order in antiperovskite Li$_2$FeSO Open

Samuel W. Coles, Viktoria Falkowski, Harry S. Geddes, Gabriel E. Pérez, Samuel G. Booth , et al. · 2022

Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the antiperovskite cathode material Li$_2$FeSO, using density funct…

Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes Open

Kit McColl, Robert A. House, Gregory J. Rees, Alexander G. Squires, Samuel W. Coles , et al. · 2022

LLZO Simulation Trajectories Open

Samuel W. Coles · 2022

Simulation trajectories (in xyz format) at a range of temperatures of LLZO (from 500 K to 800 K), produced using MetalWalls (doi: 10.21105/joss.02373).

LLZO Simulation Trajectories Open

Samuel W. Coles · 2022

Simulation trajectories (in xyz/gro/xtc format) at a range of temperatures of LLZO (from 500 K to 800 K), produced using MetalWalls (doi: 10.21105/joss.02373) and converted to gro format.

LLZO Simulation Trajectories Open

Samuel W. Coles · 2022

Simulation trajectories (in xyz/gro/xtc format) at a range of temperatures of LLZO (from 500 K to 800 K and 1000 K), produced using MetalWalls (doi: 10.21105/joss.02373) and converted to gro format.

Pushing the boundaries of lithium battery research with atomistic modelling on different scales Open

Lucy M. Morgan, Michael P. Mercer, Arihant Bhandari, Chao Peng, Mazharul M. Islam , et al. · 2021

Computational modelling is a vital tool in the research of batteries and their component materials. Atomistic models are key to building truly physics-based models of batteries and form the foundation of the multiscale modelling chain, lea…

Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes Open

Kit McColl, Robert A. House, Gregory J. Rees, Alexander G. Squires, Samuel W. Coles , et al. · 2021

Lithium-rich disordered rocksalt cathodes display high capacities arising from redox chemistry on both transition-metal and oxygen ions and are potential candidates for next-generation lithium-ion batteries. The atomic-scale mechanisms gov…

Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes Open

Kit McColl, Robert A. House, Gregory J. Rees, Alexander G. Squires, Samuel W. Coles , et al. · 2021

Lithium-rich disordered rocksalt cathodes display high capacities arising from redox chemistry on both transition-metal and oxygen ions and are potential candidates for next-generation lithium-ion batteries. The atomic-scale mechanisms gov…

Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers Open

Jacob M. Dean, Samuel W. Coles, William R. Saunders, Andrew R. McCluskey, Matthew J. Wolf , et al. · 2021

Polycrystalline solids can exhibit material properties that differ significantly from those of equivalent single-crystal samples, in part, because of a spontaneous redistribution of mobile point defects into so-called space-charge regions …

Reduced variance analysis of molecular dynamics simulations by linear combination of estimators Open

Samuel W. Coles, Étienne Mangaud, Daan Frenkel, Benjamin Rotenberg · 2021

Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions, or local transport properties from molecular simulations, we show that the variance can be…

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations Open

Samuel W. Coles, Chanbum Park, Rohit Nikam, Matej Kanduč, Joachim Dzubiella , et al. · 2020

We study the correlation length of the charge-charge pair correlations in concentrated electrolyte solutions by means of all-atom, explicit-solvent molecular dynamics simulations. We investigate LiCl and NaI in water, which constitute high…

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