52 citations · 211 across the 14 of their papers we have counts for
7 papers · 1 filter
Unveiling the Face-Dependent Ice Growth Kinetics: Insights from Molecular Dynamics on the Basal and Prism Surfaces
Jihong Shi, Maxwell Fulford, Matteo Salvalaglio +1
Ice nucleation and growth are critical in many fields, including atmospheric science, cryobiology, and aviation. However, understanding the detailed mechanisms of ice crystal growt…
Constant Chemical Potential-Quantum Mechanical-Molecular Dynamics simulations of the Graphene-electrolyte double layer
Nicodemo Di Pasquale, Aaron R. Finney, Joshua Elliott +2
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (CMD), combined with QMMD calc…
A Variational Approach to Assess Reaction Coordinates for Two-Step Crystallisation
Aaron R. Finney, Matteo Salvalaglio
Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation me…
Multiple Pathways in NaCl Homogeneous Crystal Nucleation
Aaron R. Finney, Matteo Salvalaglio
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystal…
Electrochemistry, Ion Adsorption and Dynamics in the Double Layer: A Study of NaCl(aq) on Graphite
Aaron R. Finney, Ian J. McPherson, Patrick R. Unwin +1
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the g…
CO2 packing polymorphism under confinement in cylindrical nanopores
Ilaria Gimondi, Matteo Salvalaglio
We investigate the effect of cylindrical nano-confinement on the phase behaviour of a rigid model of carbon dioxide using both molecular dynamics and well tempered metadynamics. To…
CO2 packing polymorphism under pressure: mechanism and thermodynamics of the I-III polymorphic transition
Ilaria Gimondi, Matteo Salvalaglio
In this work we describe the thermodynamics and mechanism of CO polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempe…