33 citations · 113 across the 11 of their papers we have counts for
11 papers
Flow through deformed carbon nanotubes predicted by rigid and flexible water models
Bruno H. S. Mendonça, Elizane E. de Moraes, Alexsandro Kirch +4
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The result…
Water diffusion in carbon nanotubes for rigid and flexible models
Bruno H. S. Mendonça, Elizane E. de Moraes, Ronaldo J. C. Batista +3
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models,…
Evidence for a pressure-induced phase transition of few-layer graphene to 2D diamond
Luiz G. Pimenta Martins, Diego L. Silva, Jesse S. Smith +16
We unveil the diamondization mechanism of few-layer graphene compressed in the presence of water, providing robust evidence for the pressure-induced formation of 2D diamond. High-p…
Water diffusion in carbon nanotubes under directional electric fields: Coupling between mobility and hydrogen bonding
Débora N. de Freitas, Bruno H. S. Mendonça, Mateus H. Köhler +4
We have investigated the diffusion and structure of TIP4P/2005 water confined in carbon nanotubes subjected to external electric fields. A wide range of diameters has been used to…
Diffusion behavior of water confined in deformed carbon nanotubes
Bruno H. S. Mendonça, Débora N. de Freitas, Mateus H. Köhler +3
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural…
Insights into the flux of water in a water desalination through nanopores process
Cláudia K. B. de Vasconcelos, Ronaldo J. C. Batista, McGlennon da Rocha Régis +2
Water desalination through nanopores has been shown to be a promising alternative to the currently water purification processes. In spite the results in this direction obtained by…
Soliton instability and fold formation in laterally compressed few-layer graphene
Amauri Libério de Lima, Lucas A. M. Müssnich, Taíse M. Manhabosco +3
We investigate -- through simulations and analytical calculations -- the consequences of uniaxial lateral compression applied to the upper layer of few-layer graphene. The simulati…
Tunable Band Gap of Boron Nitride Interfaces under Uniaxial Pressure
Elizane E. Moraes, Taíse M. Manhabosco, Alan B. de Oliveira +1
In this work we show, by means of a density functional theory formalism, that the simple physical contact between hydrogen terminated boron nitride surfaces gives rise to a metalli…
Boron Nitride Nanotubes as Templates for Half-Metal Nanowires
Ronaldo J. C. Batista, Alan B. de Oliveira, Natália R. Pereira +2
We investigate by means of DFT/GGA+U calculations the electronic and structural properties of magnetic nanotubes composed of an iron oxide monolayer and (n,0) Boron Nitride (BN) na…
Iron oxide doped boron nitride nanotubes: structural and magnetic properties
Ronaldo J. C. Batista, Alan B. de Oliveira, Daniel L. Rocco
A first-principles formalism is employed to investigate the interaction of iron oxide (FeO) with a boron nitride (BN) nanotube. The stable structure of the FeO-nanotube has Fe atom…
Resistive and rectifying effects of pulling gold atoms at thiol-gold nano-contacts
Ronaldo J. C. Batista, Pablo Ordejón, Hélio Chacham +1
We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As…