50 citations · 212 across the 14 of their papers we have counts for
14 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,…
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…
Diffusion Enhancement in Core-softened fluid confined in nanotubes
José R. Bordin, Alan B. de Oliveira, Alexandre Diehl +1
We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces…
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…
Core-softened Fluids, Water-like Anomalies and the Liquid-Liquid Critical Points
Evy Salcedo, Alan B. de Oliveira, Ney M. Barraz +2
Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussia…
Effects of attractive interactions in the thermodynamic, dynamic and structural anomalies of a two length scale potential
Jonathas Nunes da Silva, Evy Salcedo, Alan Barros de Oliveira +1
Using molecular dynamic simulations we study a system of particles interacting through a continuous core-softened potentials consisting of a hard core, a shoulder at closest distan…
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…
Dynamics of the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface: Molecular dynamics simulations
Alan Barros de Oliveira, Andrea Fortini, Sergey V. Buldyrev +1
We study the dynamics of the contact between a pair of surfaces (with properties designed to mimic ruthenium) via molecular dynamics simulations. In particular, we study the contac…
Entropy, diffusivity and the energy landscape of a water-like fluid
Alan Barros de Oliveira, Evy A. Salcedo Torres, Charusita Chakravarty +1
Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and water-like liquid-state anomalies are performed to o…
Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
Alan Barros de Oliveira, Eduardo B. Neves, Cristina Gavazzoni +3
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermody…
Density anomaly in a competing interactions lattice gas model
Alan B. de Oliveira, Marcia C. Barbosa
We study a very simple model of a short-range attraction and an outer shell repulsion as a test system for demixing phase transition and density anomaly. The phase-diagram is obtai…