• 한국전산유체공학회:학술대회논문집
• /
• 2008.10a
• /
• pp.204-207
• /
• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• Bulletin of the Korean Chemical Society
• /
• v.23 no.3
• /
• pp.441-446
• /
• 2002

We have presented the results of thermodynamic, structural and dynamic properties of liquid benzene, toluene, and p-xylene in canonical (NVT) ensemble at 293.15 K by molecular dynamics (MD) simulations. The molecular model adopted for these molecules is a combination of the rigid body treatment for the benzene ring and an atomistically detailed model for the methyl hydrogen atoms. The calculated pressures are too low in the NVT ensemble MD simulations. The various thermodynamic properties reflect that the intermolecular interactions become stronger as the number of methyl group attached into the benzene ring increases. The pronounced nearest neighbor peak in the center of mass g(r) of liquid benzene at 293.15 K, provides the interpretation that nearest neighbors tend to be perpendicular. Two self-diffusion coefficients of liquid benzene at 293.15 K calculated from MSD and VAC function are in excellent agreement with the experimental measures. The self-diffusion coefficients of liquid toluene also agree well with the experimental ones for toluene in benzene and for toluene in cyclohexane.

• Macromolecular Research
• /
• v.8 no.2
• /
• pp.59-65
• /
• 2000

We simulated the conformational changes of polymethacrylates which have side chains with different lengths (methyl and butyl) by molecular dynamics simulation technique. Bulk states of atactic amorphous polymers relaxed at a higher temperature were generated. The chain behaviors of polymethacrylates were investigated upon varying temperatures. Molecular structural information was then obtained by characterizing radial distribution function(RDF), mean square displacement, self diffusion constant, and Connolly surfaces, among others. The estimated self diffusion constants and RDF values of PMMA and PBMA were found to be in good agreement with our expectation in view of the chain flexibility.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2010.08a
• /
• pp.54-55
• /
• 2010

Vacancy defects in graphene can be created by electron or ion irradiation and those induce ripples which can change the electronic properties of graphene. Recently, the formation of defect structures such as vacancy defects and non-hexagonal rings has been reported in the high resolution transmission electron microscope (HR-TEM) of reduced graphene oxide [1]. In those HR-TEM images, it is noticed that the dislocations with pentagon-heptagon (5-7) pairs are formed and diffuses. Interestingly, it is also observed that two 5-7 pairs are separated and diffuse far away from each other. The separation of 5-7 pairs has been known to be due to their self-diffusion. However, from our tight-binding molecular dynamics simulation, it is found that the separation of 5-7 pairs is due to the diffusion of single vacancy defects and coalescence with 5-7 pairs. The diffusion and coalescence of single vacancy defects is too fast to be observed even in HR-TEM. We also implemented Van der Waals interaction in our tight-binding carbon model to describe correctly bi-layer and multi-layer graphene. The compressibility of graphite along c-axis in our tight-binding calculation is found to be in excellent agreement with experiment. We also discuss the difference between single layer and bi-layer graphene about vacancy diffusion and reconstruction.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.2
• /
• pp.735-738
• /
• 2012

• Bulletin of the Korean Chemical Society
• /
• v.32 no.11
• /
• pp.3909-3913
• /
• 2011

In this paper we have carried out molecular dynamics simulations (MD) for model systems of liquid n-alkane oligomers ($C_{12}{\sim}C_{80}$) at high temperatures (~2300 K) in a canonical ensemble to calculate viscosity ${\eta}$, self-diffusion constants D, and monomeric friction constant ${\zeta}$. We found that the long chains of these n-alkanes at high temperatures show an abnormality in density and in monomeric friction constant. The behavior of both activation energies, $E_{\eta}$ and $E_D$, and the mass and temperature dependence of ${\eta}$, D, and ${\zeta}$ are discussed.

• Proceedings of the Korean Society of Soil and Groundwater Environment Conference
• /
• 2001.04a
• /
• pp.89-92
• /
• 2001

This study aims at investigating the relationship between dispersion coefficient ratio to molecular diffusion coefficient (D$_{l}$ /D$_{m}$) and Peclet number (Pe) for multi-solute system in non-Darcian flow regime. Existing understanding on solute dispersion is primarily derived from one-solute system in Darcian flow regime. We found that solute dispersion in rock fractures can be characterized by the mechanism of both macrodispersion and Taylor dispersion, even for non-Darcian f]ow domain. For the Darcian flow regime even different solutes lead to the same D$_{l}$ /D$_{m}$ at same Pe. However, as the flow becomes non-Darcian, solute with a higher molecular diffusion coefficient result in higher D$_{l}$ /D$_{m}$ at tile same Pe than that with a lower diffusion coefficient.cient.

• Transactions of the Korean Society of Mechanical Engineers B
• /
• v.32 no.5
• /
• pp.382-391
• /
• 2008

A simple analytical model of rarefied channel flow is developed to predict the compression ratio in a helical drag pump. If the surface velocity is zero, the model reduces to a capillary leaks. Predictions of our model agree well with the Knudsen's data for capillary leaks in transition flow, in addition to giving a good account of the Knudsen minimum. Also, the present results are compared with experimental data, and good agreement is obtained over the entire pressure range from molecular to slip flow.

• Bulletin of the Korean Chemical Society
• /
• v.10 no.5
• /
• pp.430-433
• /
• 1989

Molecular reorientation of oblate symmetric top molecules in the presence of internal rotation is investigated and an analytic expression for the spin-rotational relaxation rate of a nucleus attached to the internal rotor is obtained as a function of the internal angular momentum correlation time. The overall reorientation of the symmetric top is treated by the anisotropic rotational diffusion and the internal rotation is assumed to undergo modified extended rotational diffusion. The result is compared with the previous work for the prolate symmetric top molecule and it is shown that both results reduce to the same expression in the spherical top limit.

• Journal of the Korean Chemical Society
• /
• v.43 no.4
• /
• pp.469-474
• /
• 1999

In this study, the simulation program using the randomwalk model is developed. Generally, students in the chemistry class have some difficulties to understand the motion of atomic particles or molecules. And then, they have many mis-conceptions about the motion of molecules. This program expressed by the computer simulations using the randomwalk theory may help students to understand visually the process of molecular motion. This program can be used easily, because it is based on Web by application of JAVA languages. The program consists of two parts. One is 'Diffusion' program, expressing the process of molecular diffusion as a computer simulation. Another is 'Randomwalk' program, expressing the trajectory of molecular motion to help the students to follow the random motion virtually.