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To reduce pollution, decrease the production of carbon dioxide, and to maintain a secure supply of energy, interest continues to grow in the area of renewable energy especially since there is a finite supply of cheap oil. Wind energy is one of the most viable options to consider and supply part of the energy needed to reduce dependence on foreign oil. However, it is difficult to predict the wind speed in an environment with many obstacles such as buildings and trees and getting accurate dimensions of those obstacles is difficult particularly on sloped mountainous terrain. In this study a drone was used to create a 3-D map of the campus of the Catholic University of Pusan. The dimensions and elevations for the 3-D map were used to make a model of the school campus in the CFD program Envi-met. Simulations were run for five different wind directions and 4 different elevations to find the location that would give the highest electrical output for a wind turbine. When considering all of these variables it was found that the optimal location was above the Student Union which had a 40% higher wind speed and could produce 274% more electrical power than the original wind speed.
The flow of sewage has been studied for hundreds of years. Reducing drag in pipes can allow sewer to be removed easily and quickly. Drag reduction is not only a macroscale issue. Physical and chemical properties of the nano-scale can affect flow at the macroscopic scale. In this paper the predictability of hydrophobicity at the nano-scale is studied. Molecular dynamics simulations were used to calculate the range of contact angles of water droplets in equilibrium on a pillared graphite surface. It was found that at a pillar height of two graphite layers there was the largest range of contact angles. It is observed that at this height the droplet begins to transition from the Wenzel state to the Cassie-Baxter state. Surfaces with larger pillar heights have much larger contact angles corresponding to a more hydrophobic surface. Silicon dioxide was also simulated in the water droplet. The contaminant slight decreased the contact angle of the water droplet.
Water and oxygen are two of the most essential molecules for many species on earth. Their unique properties have been studied in many areas of science. In this study, the interaction of water and oxygen molecules was observed at the nano-scale. Using molecular dynamics, a water droplet with 30,968 water molecules was simulated. Then, 501 oxygen molecules were introduced into the domain. A few oxygen molecules were attracted to the surface of the water droplet due to van der Waals forces, and some oxygen molecules actually entered the water droplet. These interactions were visualized and quantified at four temperatures ranging from 280 to 370 K. It was found that at high temperatures, there was a higher possibility of the oxygen molecules penetrating the water droplet than that at lower temperatures. However, at lower temperatures, oxygen molecules were more likely to be found interacting at the surface of the water droplet than at high temperatures.
The ability to control the hydrophobicity of a surface is of importance to many industries. The dynamic behavior of nano-sized water droplets moving from a flat surface to a pillared surface using molecular dynamics simulations was investigated. Simulations were carried out in two steps. In the first computational step, the initial group of water molecules reached equilibrium on a flat graphite surface. In the second computational step, a constant force was applied to the water droplet and the motion of the water droplet was evaluated as it moved from the flat surface to the pillar-type surface. The movement of the water droplet could be grouped into three different categories and depended on the pillar height and the magnitude of the applied force. The results showed the strongest body force with a pillar height of 6 graphite layers allowed most of the water molecules to move along the top of the pillars. In conclusion, a strong force and pillar height approximately half of the droplet height displayed the best transition from a flat surface to a pillared surface.
Na-A zeolite (Z-Cl) was synthesized from coal fly ash, which is a byproduct of coal combustion for the generation of electricity. The adsorption of Cu2+ and Zn2+ions onto Z-C1 was investigated via batch tests over a range of temperatures (303.15 to 323.15 K). The resultant experimental equilibrium data were compared to theoretical values calculated using model equations. With these results, the kinetics and equilibrium parameters of adsorption were calculated using Lagergren and Langmuir-Freundlich models. The adsorption kinetics revealed that the pseudo second-order kinetic mechanism is predominant. The maximum adsorption capacity (qmax) values were 139.0-197.9 mg Zn2+/g and 75.0-105.1 mg Cu2+/g. Calculation of the thermodynamic properties revealed that the absorption reactions for both Cu2+and Zn2+ were spontaneous and endothermic. Collectively, these results suggest that the synthesized zeolite, Z-C1, can potentially be used as an adsorbent for metal ion recovery during the treatment of industrial wastewater at high temperatures
Dissolved oxygen is necessary for many biological processes as well as many industrial practices. Dissolved oxygen released from water in dissolved air flotation (DAF) systems can be have many different applications. However, DAF systems are very costly to operate. To develop more efficient DAF systems, a deeper understanding of the process of oxygen being released from water is required. In this study, molecular dynamics (MD) simulations were used to simulate 100 oxygen molecules surrounded by 31002 water molecules at temperatures ranging from 0℃ to 100℃. Simulations were carried out for 10 ns, during which, in most cases, all the oxygen molecules were released from the water droplet. With MD simulations, visualization of the molecules escaping the water droplet was possible, which aided the understanding of the interactions between molecules at the nano-scale. The results showed that as the oxygen molecules moved near the edge of the water droplet that the oxygen molecules hesitated before escaping the water droplet or returned to the interior of the water droplet. This was because of the attractive forces between the water and oxygen molecules. Moreover, after most of the oxygen molecules were released from the droplet, some were found to return to the droplet's edge or even the interior of the droplet. It was also confirmed that oxygen molecules were released at a faster rate at higher temperatures.
In this study, the static and dynamic behaviors of nano-scale water droplets on heterogeneous surfaces were investigated using moleculardynamics simulations. The surface consisted of a flat plate and pillar structures. The surface was designed with four pillar heights andthree pillar characteristic energies. Simulations were first run so that the water droplet reached the static equilibrium state. Once the staticwater droplets were in Cassie-Baxter state, increasing the pillar height had very little effect on the contact angle. Droplets on the surfacewith the strongest pillar characteristic energy never reached the Cassie-Baxter state and contact angles tended to decrease with increasingpillar height. Then five forces were applied to the water droplets parallel to the surface to observe the dynamic behavior of the droplets. Then, the effect of the pillar characteristic energy on the behavior of the dynamic water droplet was discussed using the contact anglehysteresis ( cosqRe - cosqAd ) as the pillar height and the magnitude of the applied force varied. When compared to the homogeneouscases, it was found that except at the lowest pillar height all of the lower pillar characteristic energy cases were hydrophobic and did notdepend much on pillar height or magnitude of force. Whereas the higher pillar characteristic energy cases were generally hydrophilic andthe hydrophobicity depended greatly on the magnitude of the force.
A numerical study was carried out using a molecular dynamics program to examine the wetting characteristics of nano-sized water droplets on surfaces with various pillar surface fractions under different conditions. Square-shaped pillars had surface fractions that increased from 11.1 % to 69.4 %. The pillars had 4 different heights and 3 different surface energies. When the pillar surface fraction changed, the contact angle of a water droplet also changed due to the attraction between the droplet and the pillar surface or the inner attraction of the water molecules. The pillar height also has different effects on the water droplet depending on the magnitude of surface energy.
We investigated the wetting characteristics of a water droplet on a heterogeneous pillared surface at the nano-scale including contactangle, molecule inflow percentage and density fields and compared them with the wetting characteristics of a water droplet on a homogeneouspillared surface. Molecular dynamics simulations were employed to analyze the wetting behavior of water droplets on surfaceswith pillar structures by considering different potential energies including bond, angle, Lennard-Jones and Coulomb to calculate the interactingforces between water molecules and the surface. The heterogeneous surfaces considered had pillars with a different surfaceenergy than the base surface. It was found that the difference in surface energy between the base surface and pillar had little effect on thehydrophobicity of the surface at low pillar heights. However cases with pillar heights over H = 4.24 Å, the pillar surface energy has alarger effect on the molecule inflow percentage with the maximum differences in the range from 33.8% to 47.2% depending on the basesurface energy. At a pillar height of H = 16.96 Å, the pillar surface energy has a large effect on the contact angle of the water droplet withthe maximum differences in the range from -26.1% to -40.62% depending on the base surface energy. There was a large variation in thecontact angle of the droplet as the pillar height increased when there was a large difference in the surface energies between the base andthe pillars.