1 citations · 1 across the 3 of their papers we have counts for
3 papers
Solid-liquid interfacial free energy from computer simulations: Challenges and recent advances
Nicodemo Di Pasquale, Jesus Algaba, Pablo Montero de Hijes +12
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly thr…
Mathematical modelling and numerical simulation of reverse-osmosis desalination
Nicodemo Di Pasquale, Mayo Akele, Federico Municchi +2
The reverse osmosis membrane module is an integral element of a desalination system as it determines the overall performance of the desalination plant. The fraction of clean water…
Dynamically polarisable force-fields for surface simulations via multi-output classification Neural Networks
Nicodemo Di Pasquale, Joshua D. Elliott, Panagiotis Hadjidoukas +1
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework t…