52 citations · 211 across the 14 of their papers we have counts for
15 papers
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…
Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer
Aaron R. Finney, Matteo Salvalaglio
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding…
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…
Bridging the gap between mesoscopic and molecular models of solid/liquid interfaces out-of-equilibrium
Aaron R Finney, Matteo Salvalaglio
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link bet…
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…
Time-independent free energies from metadynamics via Mean Force Integration
Veselina Marinova, Matteo Salvalaglio
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Int…
3BrY nucleation: from dimers to needle-like clusters
Federico Giberti, Matteo Salvalaglio, Marco Mazzotti +1
The nucleation of 1,3,5-Tris(4-bromophenyl)- benzene (3BrY) occurs through the formation of amorphous intermediates. However, a detailed experimental characterization of the struct…
Dynamics and thermodynamics of Ibuprofen conformational isomerism at the crystal/solution interface
Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano +1
Conformational flexibility of molecules involved in crystal growth and dissolution is rarely investigated in detail, and usually considered to be negligible in the formulation of m…
Building Maps in Collective Variable Space
Ilaria Gimondi, Gareth A. Tribello, Matteo Salvalaglio
Enhanced sampling techniques such as umbrella sampling and metadynamics are now routinely used to provide information on how the thermodynamic potential, or free energy, depends on…
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…
Overcoming timescale and finite-size limitations to compute nucleation rates from small scale Well Tempered Metadynamics simulations
Matteo Salvalaglio, Pratyush Tiwary, Giovanni Maria Maggioni +2
Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic mo…
Sequent Calculus in the Topos of Trees
Ranald Clouston, Rajeev Goré
Nakano's "later" modality, inspired by Gödel-Löb provability logic, has been applied in type systems and program logics to capture guarded recursion. Birkedal et al modelled this m…