Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows

A Lombardi, N Faginas-Lago, L Pacifici… - The Journal of Chemical …, 2015 - pubs.aip.org
Carbon dioxide molecules can store and release tens of kcal/mol upon collisions, and such
an energy transfer strongly influences the energy disposal and the chemical processes in …

Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water

N Faginas-Lago, A Lombardi, M Albertí… - Journal of Molecular …, 2015 - Elsevier
Structural and dynamical properties of the hydration of K+ and Na+ ions have been
investigated at atomistic level of detail by molecular dynamics simulations of the ion and 253 …

Modeling of Energy Transfer From Vibrationally Excited CO2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas

A Lombardi, N Faginas-Lago, L Pacifici… - The Journal of …, 2013 - ACS Publications
We present extended applications of an established theoretical and computational
machinery suitable for the study of the dynamics of CO2+ CO2 collisions, focusing on …

Energy transfer dynamics and kinetics of elementary processes (promoted) by gas‐phase CO2‐N2 collisions: Selectivity control by the anisotropy of the interaction

A Lombardi, F Pirani, A Lagana… - Journal of …, 2016 - Wiley Online Library
In this work, we exploit a new formulation of the potential energy and of the related
computational procedures, which embodies the coupling between the intra and …

Molecular Physics of Elementary Processes relevant to Hypersonics: atom-molecule, molecule-molecule and atom-surface processes.

A Laganà, A Lombardi, F Pirani… - … , 2014, vol. 7, p. 48-59, 2014 - diposit.ub.edu
In the present chapter some prototype gas and gas-surface processes occurring within the
hypersonic flow layer surrounding spacecrafts at planetary entry are discussed. The …

Molecular Simulations of CO/N/HO Gaseous Mixture Separation in Graphtriyne Membrane

N Faginas-Lago, YB Apriliyanto, A Lombardi - International Conference on …, 2019 - Springer
Graphynes are porous derivatives of graphene that can be considered as ideal 2D
nanofilters. Here, we investigate by theoretical methods graphtriyne single layer, proposing …

Grid calculation tools for massive applications of collision dynamics simulations: carbon dioxide energy transfer

A Lombardi, N Faginas-Lago, A Laganà - … , Portugal, June 30–July 3, 2014 …, 2014 - Springer
The dynamics of CO 2+ CO 2 collisions is a key issue in atmospheric chemistry, combustion,
plasma and gas dynamics applications, one of the most relevant aspects being the energy …

Gas adsorption on graphtriyne membrane: impact of the induction interaction term on the computational cost

EVF de Aragão, N Faginas-Lago, YB Apriliyanto… - … Science and Its …, 2020 - Springer
Graphynes are a family of porous carbon allotropes that are viewed as ideal 2D nanofilters.
In this present work, the authors have modified the Improved Lennard-Jones (ILJ) semi …

Intermolecular Forces for the Interaction of HO–Graphtriyne Membrane: Contribution of Induction Effects

N Faginas-Lago, YB Apriliyanto, A Lombardi - International Conference on …, 2021 - Springer
Among various carbon allotropes, graphynes are a class of two-dimensional nanosheets,
analogous to graphene, that recently have been considered as ideal nanofilters for small …

Effective four-center model for the photodissociation dynamics of methyl formate

A Lombardi, F Palazzetti, KC Lin, PY Tsai - … Portugal, June 30–July 3, 2014 …, 2014 - Springer
In many quantum and classical mechanics applications of molecular dynamics, feasibility of
large scale calculations is conditioned to the availability of relatively simple expressions for …