• Advances in concrete construction
• /
• v.4 no.4
• /
• pp.305-317
• /
• 2016

Porous materials such as concrete could be subjected to aggressive ions transport. Durability of cement paste is extremely depended on water and ions penetration into its interior sections. These ions transport could lead different damages depending on reactivity of ions, their concentrations and diffusion coefficients. In this paper, chloride diffusion process in cement hydrates is simulated at atomistic scale using molecular dynamics. Most important phase of cement hydrates is calcium silicate hydrate (C-S-H). Tobermorite, one of the most famous crystal analogues of C-S-H, is used as substrate in the simulation model. To conduct simulation, a nanopore is considered in the middle of simulation cell to place water molecules and aggressive ions. Different chloride salts are considered in models to find out which one is better for calculation of the transport properties. Diffusion coefficients of water molecules and chloride ions are calculated and validated with existing analytical and experimental works. There are relatively good agreements among simulation outputs and experimental results.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.3
• /
• pp.753-758
• /
• 2013

Molecular dynamics (MD) simulations have been used to study the diffusion behavior of small gas molecules ($CO_2$) in polyethylene terephthalate (PET)/polylactide (PLA) blends. The Flory-Huggins interaction parameters (${\chi}$) determined from the cohesive energy densities are smaller than the critical value of Flory-Huggins interaction parameters (${\chi}_{critical}$), and that indicates the good compatibility of PET/PLA blends. The diffusion coefficients of $CO_2$ are determined via MD simulations at 298 K. That the order of diffusion coefficients is correlated with the availably fractional free volume (FFV) of $CO_2$ in the PET/PLA blends means that the FFV plays a vital role in the diffusion behavior of $CO_2$ molecules in PET/PLA blends. The slopes of the log (MSD) as a function of log (t) are close to unity over the entire composition range of PET/PLA blends, which confirmes the feasibility of MD approach reaches the normal diffusion regime of $CO_2$ in PET/PLA blends.

• Korean Journal of Metals and Materials
• /
• v.47 no.8
• /
• pp.461-465
• /
• 2009

We study the diffusion of Ag based bimetallic nanoclusters supported on graphite. Using a molecular dynamics simulation, we reveal that the Ag clusters show rapid diffusion because of their hexagonal bottom layer. In order to decrease the rate of diffusion, we added Pt and Ni to distort the structure of the alloy cluster (i.e., the alloying method). We expected Pt to provide a stronger force on Ag atoms, and Ni to shorten the bond length and thereby change the structure of Ag cluster. However, the attempt was unsuccessful, because Pt and Ni atoms formed cores inside the Ag clusters. We therefore designed a collision system where large Ag clusters collide with small Pt or Ni clusters. Upon collision with Pt clusters, the diffusion showed little change, because Pt atoms are substituted at the Ag atomic site and form a perfectly ordered structure. The collision with Ni, however, deforms the bottom layer as well as the overall cluster structure and decreases diffusion. This outcome appoints toward the possibility of further application to the manufacture of durable nanocatalysts.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.12
• /
• pp.3800-3804
• /
• 2013

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.

• Journal of The Korean Association For Science Education
• /
• v.14 no.3
• /
• pp.293-303
• /
• 1994

The purpose of this study was to find the effect of molecular movement model based instruction on high school students' conceptions of diffusion and osmosis. The study was composed of two groups, the traditional instruction group in which the so-called traditional instruction was performed, and the other group in which interventions by researchers were made. The subjects of the traditional instruction group consisted of a total of 242 high school students from Seoul, Gwangju and Mokpo. The subjects of the model based instruction group consisted of 177 first-year high school students in Mokpo. The study was focused on the use of the term of 'molecular movement' in their explanation of diffusion and osmosis in the correct contexts. In general, students who got the molecular movement model based instruction showed more frequent use of the terms of 'molecular movement' in the correct contexts than the control group students did. It was found that misconceptions including teleological explanations changed into scientific explanations by the intervention. It seemed that the molecular movement model led students to make scientific explanations on natural phenomena. A further research is recommended to assess the improvement of teleological explanation and scientific attitude by the molecular movement model.

• Bulletin of the Korean Chemical Society
• /
• v.4 no.5
• /
• pp.228-230
• /
• 1983

Molecular reorientation of oblate symmetric top molecules with internal rotation is investigated theoretically and an analytic expression for the overall reorientational correlation time in terms of the internal angular momentum correlation time is derived. This expression is quite different from the expression for prolate symmetric top molecules but reduces to the same expression in the spherical top limit. Fast internal rotation is treated by a modified version of the extended rotational diffusion while the bulky symmetric top mainbody is treated by the rotational diffusion model.

• Bulletin of the Korean Chemical Society
• /
• v.29 no.5
• /
• pp.1059-1062
• /
• 2008

• Proceedings of the Korean Vacuum Society Conference
• /
• 2013.08a
• /
• pp.65.1-65.1
• /
• 2013

Icy dust particles in interstellar clouds are considered to play a catalytic role in molecular evolution in space. Atoms and simple molecules constituting the ice mantles of dust particles may be transformed into more complex molecules under the irradiation of UV and cosmic rays. This seminar will present our recent study results for chemistry of ice surfaces, with the emphases on the mechanistic features of elementary reactions and the implications for interstellar molecular evolution. The types of reactions studied include molecule diffusion in ice, proton and hydroxide transfers, and some UV-induced reactions wih astrobiological relevance.

• Bulletin of the Korean Chemical Society
• /
• v.25 no.5
• /
• pp.737-741
• /
• 2004

We presents new results for transport properties of dumbbell fluids by equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. It is evident that the interaction between dumbbell molecules is less attractive than that between spherical molecules which leads to higher diffusion and to lower friction. The calculated viscosity, however, is almost independent on the molecular elongation within statistical error bar, which is contradicted to the Stokes' law. The calculated thermal conductivity increases and then decreases as molecular elongation increases. These results of viscosity and thermal conductivity for dumbbell molecules by EMD simulations are inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations. The possible limitation of the Green-Kubo and Einstein formulas with regard to the calculations of viscosity and thermal conductivity for molecular fluids such as the missing rotational degree of freedom is pointed out.

• Journal of Korea Technical Association of The Pulp and Paper Industry
• /
• v.30 no.3
• /
• pp.46-56
• /
• 1998

The objective of this study was to investigate the relationship between water vapor diffusion properties and the pore structure of paper. Gas-phase molecular diffusivity of water vapor through pores was determined based on the kinetic theory of gas. A mathematical model was derived to characterize the dimensional changes of the pore caused by the fiber-swelling mechanism. A modified-Fickean diffusion model was designed to simulate the water-vapor diffusion phenomena in porous paper web. Structural characterisocs of paper pores including the tortuosity and the shape factor was studied on a theoretical basis of Knudsen flow diffusion. Results are summarized as follows: 1. The theoretical water vapor diffusivity in gas-phase was 0.092$cm^2$ /min, 2. Porosity was inversely proportional to the degree of wet-swelling of paper, 3. Solid-phase water-diffusivity of fiber was 1.2 $ \times 10^{-5}cm^2/min$, 4. Modified diffusion model was fairly consistent to the experimental data (from part I), and 5. The Fickean pore tortuosity, ranging from 1,000 to 2,500, was in inverse proportion to the porosity of paper, and the Knudsen shape factor and length-angle factor for micro-pores in paper were 0.5~3.5 and about 340, respectively.