Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows
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 …
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 …
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
We present extended applications of an established theoretical and computational
machinery suitable for the study of the dynamics of CO2+ CO2 collisions, focusing on …
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
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 …
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.
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 …
hypersonic flow layer surrounding spacecrafts at planetary entry are discussed. The …
Molecular Simulations of CO/N/HO Gaseous Mixture Separation in Graphtriyne Membrane
Graphynes are porous derivatives of graphene that can be considered as ideal 2D
nanofilters. Here, we investigate by theoretical methods graphtriyne single layer, proposing …
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
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 …
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 …
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
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 …
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 …
large scale calculations is conditioned to the availability of relatively simple expressions for …