34 citations · 44 across the 2 of their papers we have counts for
3 papers
physics.comp-ph2018
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…
cond-mat.mtrl-sci2017★ 10 cited
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…
cond-mat.mtrl-sci2017★ 34 cited
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…