• Carbon letters
• /
• v.16 no.3
• /
• pp.183-191
• /
• 2015

Gas transport through graphene-derived membranes has gained much interest recently due to its promising potential in filtration and separation applications. In this work, we explore Kr-85 gas radionuclide sequestration from natural air in nanoporous graphene oxide membranes in which different sizes and geometries of pores were modeled on the graphene oxide sheet. This was done using atomistic simulations considering mean-squared displacement, diffusion coefficient, number of crossed species of gases through nanoporous graphene oxide, and flow through interlayer galleries. The results showed that the gas features have the densest adsorbed zone in nanoporous graphene oxide, compared with a graphene membrane, and that graphene oxide was more favorable than graphene for Kr separation. The aim of this paper is to show that for the well-defined pore size called P-7, it is possible to separate Kr-85 from a gas mixture containing Kr-85, O₂ and N₂. The results would benefit the oil industry among others.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 2001.05c
• /
• pp.174-177
• /
• 2001

The electron transport coefficients, the electron drift velocity W, the longitudinal diffusion coefficient $ND_L$ and $D_L/{\mu}$, in pure Xe were calculated over the wide E/N range from 0.01 to 500 Td at 1 Torr by two-term approximation of the Boltzmann equation for determination of electron collision cross sections set and for quantitative characteristic analysis of Xe molecular gas.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 2001.05c
• /
• pp.182-185
• /
• 2001

The electron transport coefficients, the electron drift velocity W, the longitudinal diffusion coefficient $ND_L$ and $D_L/{\mu}$, in pure Ne were calculated over the wide E/N range from 0.01 to 300 Td at 1 Torr by two-term approximation of the Boltzmann equation for determination of electron collision cross sections set and for quantitative characteristic analysis of Ne molecular gas.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 2001.05c
• /
• pp.164-167
• /
• 2001

The electron transport coefficients, the electron drift velocity W, the longitudinal diffusion coefficient $ND_L$ and $D_L/{\mu}$, in pure $CO_2$ were calculated over the wide E/N range from 0.01 to 500 Td at 1 Torr by two-term approximation of the Boltzmann equation for determination of electron collision cross sections set and for quantitative characteristic analysis of $CO_2$ molecular gas. And for propriety of two-term approximation of Boltzmann equation analysis, the calculated results compared with the electron transport coefficients measured by Nakamura.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.8
• /
• pp.1371-1374
• /
• 2007

The velocity auto-correlation (VAC) function of liquid argon in the Green-Kubo formula decays quickly within 5 ps to give a well-defined diffusion coefficient because the velocity is the property of each individual particle, whereas the stress (SAC) and heat-flux auto-correlation (HFAC) functions for shear viscosity and thermal conductivity have non-decaying, long-time tails because the stress and heat-flux appear as system properties. This problem can be overcome through N (number of particles)-fold improvement in the statistical accuracy, by considering the stress and the heat-flux of the system as properties of each particle and by deriving new Green-Kubo formulas for shear viscosity and thermal conductivity. The results obtained for the transport coefficients of liquid argon obtained are discussed.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.2
• /
• pp.574-578
• /
• 2013

In this work, the friction and diffusion coefficients of a tracer in a mesoscopic solvent are evaluated as a function of the tracer size by a hybrid molecular dynamics simulation where solute molecules evolve by Newton's equations of motion but the solvent evolves through the multi-particle collision dynamics. The friction coefficient is shown to scale linearly with the tracer size for larger tracers in accord with predictions of hydrodynamic theories. The diffusion coefficient of tracer is found to be inversely proportional to tracer size. The behavior of Stokes-Einstein formula is validated as a function of tracer size.

• Korea-Australia Rheology Journal
• /
• v.12 no.1
• /
• pp.69-76
• /
• 2000

We have derived the translation diffusion coefficient and the intrinsic viscosity formula adopting the Kholodenko's theory using 3＋1 dimensional Dirac propagator in the Kirkwood and Riseman scheme. We also performed static light scattering experiments and intrinsic viscosity measurement of dilute solutions of polyimides with different rigidities. In the framework of Kholodenko's theory, we can easily measure the persistence length of polyimide. We prepared five different polyamic acids and polyimides with different degree of imidization by controlling imidization temperatures. From experimental results, we obtained molecular weights and persistence lengths according to the Kholodenko's plot. The molecular weight and the intrinsic viscosity decreased and then increased with the imidization temperature but the persistence length increased monotonically and then leveled off. The persistence lengths calculated from intrinsic viscosities showed very good agreement with those from light scattering experiments.

• Bulletin of the Korean Chemical Society
• /
• v.21 no.6
• /
• pp.577-582
• /
• 2000

Interdiffusion process at interfaces of chemically identical polymers (e.g., deuterated-nondeuterated pairs) with different molecular weights or polymers with similar physical properties, is studied here by varying the diffusion time. Considering the vacancy flux ($J_v$) and adopting the Cahn-Hilliard interracial energy in describing this system, we can see that the variation of the interfacial composition profile with time is asymetric and the interface moves towards the polymer with the lower molecular weight as interdiffusion progresses. Furthermore, interface shift $\Delta\chi$, which characterizes the interdiffusion between polymers, agrees well with the behaviors of the existing experimental data. We can also obtain the interface shift factor C, which can be converted into values of $D_s$ (self-diffusion coefficient of the smaller molecules), from the slopes of the linear fits to the data of the interface shift.

• Nuclear Engineering and Technology
• /
• v.36 no.5
• /
• pp.375-387
• /
• 2004

This paper presents a transient multicomponent mixture analysis tool developed to analyze the molecular diffusion, natural convection, and chemical reactions related to air ingress phenomena that occur during a primary-pipe rupture of a high temperature gas-cooled reactor (HIGR). The present analysis tool solves the one-dimensional basic equations for continuity, momentum, energy of the gas mixture, and the mass of each gas species. In order to obtain numerically stable and fast computations, the implicit continuous Eulerian scheme is adopted to solve the governing equations in a strongly coupled manner. Two types of benchmark calculations were performed with the data of prerious Japanese inverse U-tube experiments. The analysis program, based on the ICE technique, runs about 36 times faster than the FLUENT6 for the simulation of the two experiments. The calculation results are within a 10% deviation from the experimental data regarding the concentrations of the gas species and the onset times of natural convection.

• The Journal of Engineering Geology
• /
• v.3 no.2
• /
• pp.203-214
• /
• 1993

Underground Injection Control regulations for Class I injection wells require that the vertical dufusion be considered as a mechanism for transport of contaninants in evaluating containment Due to the low permeability in the confining aquitard, the movement of contaminants over the long term is controlled by the molecular diffusion. The movement can be predicted, using the Fick' S second law of diffusion. The diffusion coefficient in Fick' s law has been determined experimentally in this study. Instantaneous injection of $^{51}Cr$ was used to trace the distribution of Cr(VI) in soil plugs and an analytical solution was applied to calculate the diffusion coefficients. This study shows the effect of environmental factors, such as temperature, chloride concentration, applied amount of $^{51}Cr$, and bulk density of injection formations on diffusion of Cr(VI)