Relation between boundary slip mechanisms and water-like fluid behavior

The slip of a fluid layer in contact with a solid confining surface is investigated for different temperatures and densities using molecular dynamic simulations. We show that for an anomalous water-like fluid the slip goes as follows: for low levels of shear, the defect slip appears and is related with the particle exchange between the fluid layers; at high levels of shear, the global slip occurs and is related to the homogeneous distribution of the fluid in the confining surfaces. The oscillations in the transition velocity from the defect to the global slip is shown to be associated with changes in the layering distribution in the anomalous fluid.Comment: 20 pages, 12 figures, accepted by Physical Review E in 27 february 201

Water diffusion in rough carbon nanotubes

We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant.Comment: 17 pages, 8 figure

Data assimilation and agent-based modelling: towards the incorporation of categorical agent parameters

This paper explores the use of a particle filter—a data assimilation method—to incorporate real-time data into an agent-based model. We apply the method to a simulation of real pedestrians moving through the concourse of Grand Central Terminal in New York City (USA). The results show that the particle filter does not perform well due to (i) the unpredictable behaviour of some pedestrians and (ii) because the filter does not optimise the categorical agent parameters that are characteristic of this type of model. This problem only arises because the experiments use real-world pedestrian movement data, rather than simulated, hypothetical data, as is more common. We point to a potential solution that involves resampling some of the variables in a particle, such as the locations of the agents in space, but keeps other variables such as the agents’ choice of destination. This research illustrates the importance of including real-world data and provides a proof of concept for the application of an improved particle filter to an agent-based model. The obstacles and solutions discussed have important implications for future work that is focused on building large-scale real-time agent-based models

Transition metals on the (0001) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology

In this article, we review basic information about the interaction of transition metal atoms with the (0001) surface of graphite, especially fundamental phenomena related to growth. Those phenomena involve adatom-surface bonding, diffusion, morphology of metal clusters, interactions with steps and sputter-induced defects, condensation, and desorption. General traits emerge which have not been summarized previously. Some of these features are rather surprising when compared with metal-on-metal adsorption and growth. Opportunities for future work are pointed out

Escoamento de um fluido tipo-água nanoconfinado

Nesta tese, estudamos o comportamento de um fluido tipo-água nanoconfinado entre placas paralelas rugosas e termalizadas. Primeiro analisamos o comportamento do diagrama de fases temperatura versus densidade desse sistema. Encontramos que o fluido se estrutura em camadas, sendo o número de camadas relacionado com o grau de confinamento. Mudanças no número de camadas também estão associadas com transições de fases de primeira ordem das camadas de contato. A estrutura, as regiões de transições de fases e os pontos críticos encontrados, são afetados pela estrutura das placas. De posse do diagrama de fases do sistema em equilíbrio, estudamos o comportamento desse fluido fora do equilíbrio. Observamos que para um regime de velocidade de escoamento muito baixa o fluido permanece com a estrutura idêntica a estrutura de equilíbrio. Para velocidades de escoamentos grandes observamos que as camadas centrais são destruídas passando a apresentar um comportamento tipo bulk. As camadas de contato apresentam uma estrutura diferente do observado para baixas velocidades, sendo consideradas em fase líquidas. Esse comportamento foi observado para densidades e temperaturas distintas. Nesse regime de escoamento a condição de não-deslizamento não é cumprida. Determinamos através de uma análise média de movimento que toda a camada adjacente à placa se move em relação à ela.In this thesis we study the behavior of a waterlike fluid nanoconfined between rough and thermalized parallel plates. First, we analyzed the temperature versus density phase diagram of this system. We found that the fluid is structured in layers, and that number of layers is related with the degree of confinement. Changes in the number of layers are also associated with first order phase transitions. The structure, the transitions phase regions and the critical points, are affected by the plates structure. With the phase diagram of the equilibrium system, we studied the behavior of this fluid in a non-equilibrium system. We observed that for a very low velocity regime of flow the fluid structure is identical to the structure in equilibrium state. For high flow velocities we observed that the central layers are destroyed and start to present a bulk-like behavior. The contact layers present a different structure of the observed for low velocities, been considered in liquid phase. This behavior was observed for distinct densities and temperatures. In this flow regime the no-slip condition is not fulfilled. We determined, by an average analyze of the movement, that the contact layer move in relation to plate

Freezing Suppression in Confined Water

We study confined water in cellulose matrix through Monte Carlo simulations. To determine the crystal-fluid transition temperature behavior for confined water, we vary the diameter and length of channel, and the nature of wall-water interaction. Our model presents a transition temperature dependent on the channel diameter and independent from channel length. The transition temperature is higher for hydrophobic walls than hydrophilic walls. In the hydrophilic case one fluid layer in wall-water interface is observed. The transition temperature also depends on water latent heat value. In hydrophobic systems the transition temperatures reaches the bulk water transition temperature, for higher latent heat used. In all situations analyzed the confined water transition temperature is lower than the bulk water transition value