• Proceedings of the KSME Conference
• /
• 2003.11a
• /
• pp.121-126
• /
• 2003

A study of argon droplet vaporization is conducted using molecular dynamics, instead of using traditional methods such as the Navier-Stokes equation. Molecular dynamics uses Lagrangian frame to describe molecular behavior in a system and uses only momentum and position data of all molecules in the system. So every property is not a hypothetical input but a statistical result calculated from the momentum and position data. This work performed a simulation of the complete vaporization of a three dimensional submicron argon droplet within quiescent environment. Lennard-Jones 12-6 potential function is used as a intermolecular potential function. The molecular configuration is examined while an initially non-spherical droplet is changed into the spherical shape and droplet evaporates. And the droplet radius versus time is calculated with temperature and pressure profile.

• 한국전산유체공학회:학술대회논문집
• /
• 2008.03b
• /
• pp.656-657
• /
• 2008

The droplet dynamics in a hydrophilic/hydrophobic microchannel, which is applicable to a typical proton exchange membrane fuel cell (PEMFC), is studied numerically by solving the equations governing conservation of mass and momentum. The liquid-gas interface or droplet shape is determined by a level set method which is modified to treat contact angles. The matching conditions at the interface are accurately imposed by incorporating the ghost fluid approach based on a sharp-interface representation. The effects of contact angle, inlet flow velocity, droplet size and side wall on the droplet motion are investigated parametrically. Based on the numerical results, the droplet dynamics including the sliding and detachment of droplets is found to depend significantly on the contact angle. Also, a droplet removal process is demonstrated on the combination of hydrophilic and hydrophobic surfaces.

• 한국전산유체공학회:학술대회논문집
• /
• 2003.10a
• /
• pp.19-20
• /
• 2003

Brownian-dynamics simulation on highly charged colloidal suspensions is performed by employing Tokuyama effective force recently proposed. The radial distribution function suggests that there exist three novel phases, a gas phase, a liquid droplet phase, and a face-centered cubic (FCC) crystal droplet phase, depending on the minimum values of that potential. The dynamics of droplet growth is also investigated both in liquid droplet phase and in crystal droplet phase. Thus, different types of characteristic growth stages are found.

• Journal of Environmental Science International
• /
• v.27 no.10
• /
• pp.901-906
• /
• 2018

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.

• Transactions of the Korean Society of Mechanical Engineers B
• /
• v.33 no.8
• /
• pp.559-564
• /
• 2009

The variation in the shape of water droplet moving on atomistically smooth solid surface in the presence of a constant body force is simulated using molecular dynamics simulation. We investigated how the advancing and receding contact angle of the moving water droplet changes on a solid surface having various characteristic energies. From the MD simulation results, we obtained the density profile defined as the number of water molecules at a given position. Then, assuming the water droplet periphery to be a circle, we calculated the contact angles by using a nonlinear fitting of the half-density contour line. The present simulation clearly shows the different profile of the advancing and receding contact angle for these three different interaction potential between the water droplet and the solid surface.

• Journal of Environmental Science International
• /
• v.25 no.7
• /
• pp.927-935
• /
• 2016

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 $0^{\circ}C$ to $100^{\circ}C$. 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.

• 한국연소학회:학술대회논문집
• /
• 2004.11a
• /
• pp.161-166
• /
• 2004

A study of argon droplet vaporization is conducted using molecular dynamics. Instead of using traditional method such as the Navier-Stokes equation. Molecular dynamics uses Lagrangian frame to describe molecular behavior in a system and uses only momentum and position data of all molecules in the system. So every property is not a hypothetical input but a statistical result calculated from the momentum and position data. This work performed a simulation of the first-order stability for phase transition of a three dementional submicron argon droplet within quiescent environment. Lennard-Jones 12-6 potential function is used as a intermolecular potential function. The molecular configuration is examined while an initially non-sperical droplet is changed into the spherical shape and droplet evaporates or condensates.

• Interaction and multiscale mechanics
• /
• v.5 no.4
• /
• pp.399-405
• /
• 2012

A dissipative particle dynamics (DPD) simulation was presented to analyze surface wettability and contact angles of a droplet on a solid platform. The many-body DPD, capable of modeling vapor-liquid coexistence, was used to resolve the vapor-liquid interface of a droplet. We found a constant density inside a droplet with a transition along the droplet boundary where the density decreased rapidly. The contact angle of a droplet was extracted from the isosurfaces of the density generated by the marching cube and a spline interpolation of 2D cutting planes of the isosurfaces. A wide range of contact angles from $55^{\circ}$ to $165^{\circ}$ predicted by the normalized parameter ($|A_{SL}|/B_{SL}$) were reported. Droplet with the parameters $|A_{SL}|>5.84B{_{SL}}^{0.297}$ was found to be hydrophilic. If $|A_{SL}|$ was much smaller than $5.84B{_{SL}}^{0.297}$, the droplet was found to be superhydrophobic.

• Journal of Electrochemical Science and Technology
• /
• v.10 no.4
• /
• pp.345-360
• /
• 2019

Polymer Electrolyte Membrane Fuel Cells (PEMFC) is one of the leading advanced energy conversion technology for the use in transport. It generates water droplets through the catalytic processes and dispenses the water through the gas-flowed microchannels. The droplets in the dispensing microchannel experience g-forces from different directions during the operation in transport. Therefore, this paper reviews the computational modelling topics of droplet dynamics behaviour specifically for three categories, i.e. (i) the droplet sliding down a surface, (ii) the droplet moving in a gas-flowed microchannel, and (iii) the droplet jumping upon coalescence on superhydrophobic surface; in particular for the parameters like hydrophobicity surfaces, droplet sizes, numerical methods, channel sizes, wall conditions, popular references and boundary conditions.

• Journal of the Korean Society for Railway
• /
• v.9 no.6 s.37
• /
• pp.625-629
• /
• 2006

This paper describes the effect of the droplet breakup process on fire suppression using a water-mist system, which is considered as a alternative to sprinkler fire suppression system. In the evolution of the water-mist, the droplet breakup process is an important phenomenon because it may significantly affect the droplet evaporation rate. The Fire Dynamics Simulator (FDS, Ver. 4.0) code, which is widely used for the simulation of fire dynamics, is used for the present simulation, and it is modified to consider the droplet breakup phenomena. The Prediction by the modified code shows good agreement with experimental data for the temperature. The original FDS predicts higher temperature about $30^{\circ}C$ than experimental data. From the results, it is concluded that the droplet breakup phenomena must be considered for more precise simulation of fire suppression process.