• Bulletin of the Korean Chemical Society
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• v.7 no.5
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• pp.367-371
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• 1986

Dynamic and equilibrium properties of n-alkane chains immersed in solvent molecules have been investigated by a molecular dynamics method. The n-alkane chain is assumed to be a chain of elements (CH$_2$) interconnected by bonds having a fixed bond length and bond angle, but each bond of the chain is allowed to execute hindered internal rotation. We studied the effect of the number of the chain elements (N$_c$ = 10, 15 and 20) on the equilibrium properties of the system, e.g., the pair correlation functions between a chain element and solvent molecules, g$_{cs}$(r), and between the chain elements, g$_{cc}$(r), and the configurational properties such as the mean-square end-to-end distance < R$^2$ >, the mean-square radius of gyration < S$^2$ >, and the eigenvalues of the moment-of-inertia tensor < S$_i^2$ > / < S$^2$ > (i = 1, 2 and 3). We also studied the dynamic properties of the system, e.g., the autocorrelation function C(A;t) where A = R$^2$(t), = S$^2$(t), or = ${\vec{V}}(t)({\vec{V}}$ = velocity of the center of mass), and the diffusion coefficient D. The g$_{cs}$(r)'s are almost equal irrespective of the change of Nc while g$_{cc}$(r) becomes larger as N$_c$ increases; The MD computed configurational properties < R$^2$2 > and < S$^2$ > were found to be a little different from the values calculated from the statistical equations of < R$^2$ > and < S$^2$ >, it may be due to the fact that our model for the MD simulations includes a long-range volume effect. From the < S$_i^2$ > / < S$^2$ >, it is found that the chain molecule has a nearly spherical shape irrespective of the variation of N$_c$. For the dynamic properties we found that the C(R$^2$;t) and C(S$^2$;t) of lower N$_c$ decay faster than those of higher N$_c$, while the C($\vec V$;t) of the center of mass in the chain is weakly dependent on the N$_c$. The center of mass diffusion coefficient D$_c$ decreases as N$_c$ increases while the end point diffusion coefficient D$_e$ is nearly equal irrespective of the change of N$_c$.

• Korean Journal of Food Science and Technology
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• v.15 no.3
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• pp.220-224
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• 1983

The hydration of water, at $20^{\circ}\;30^{\circ}$ and $40^{\circ}C$ for 10-360 minutes, by the two varieties of husked barley and of naked barley which were polished to 40 and 30%, respectively, was investigated. The absorption was directly proportional to the square root of the hydration time and accounted for by the diffusion equation: 1-M = $(2/{\sqrt\pi})\;(S/V){\sqrt{Dt}}$, where 1-M is the relative moisture gain and S/V is the surface-to-volume ratio. The average diffusion coefficient (D) was given by the Arrhenius relation: D = $D_{0}\;exp\;(-Ea/RT)$, where the activation energy for both husked and naked barley was about 7.2 Kcal/mole. The average value of D for naked barley was slightly higher than that for husked barley.

• Journal of the Korea Concrete Institute
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• v.16 no.4 s.82
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• pp.549-555
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• 2004

Cement of three alkalinities (equivalent alkalinities of 0.36,0.52 and 0.97) was employed in fabricating a set of classical G109 type specimens. To-date, these have been subjected to a one week wet-one week dry cyclic pending using 15 w/o NaCl solution. At the end of the dry period, potential and macro-cell current were measured to indicate whether the top reinforcing steel was in the passive or active state. Once this bar became active, the specimen was autopsied and the extent of corrosion was documented. Subsequent to visual inspection, concrete powder samples were collected from the upper region of the top rebar trace; and at a certain times concrete cores were taken from non-reinforced specimens. Using these, determinations were made of (1) critical chloride concentration for corrosion initiation ($Cl_{th}^-$), (2) effective chloride diffusion coefficient ($D_e$), and (3) pore water alkalinity ($[OH^-]$). The pore water alkalinity was strongly related to the alkali content of cement that was used in the mix. The chloride concentration, ($Cl^-$), was greater at active than at passive sites, presumably as a consequence of electro migration and accumulation of these species at active site subsequent to corrosion initiation. Accordingly, ($Cl^-$) at passive sites was considered indicative of the threshold concentration fur corrosion initiation. The $Cl_{th}^-$ was increased with increasing Time-to-corrosion ($T_i$). Consequently, the HA(High Alkalinity) specimens exhibited the highest $Cl_{th}^-$ and the NA(Normal Alkalinity) was the least. This range exceeds what has previously been reported in North America. In addition, the effective diffusion coefficient, $D_e$, was about 40 percent lower for concrete prepared with the HA cement compared to the NA and LA(Low Alkalinity) ones.

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

• Proceedings of the KIEE Conference
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• 1992.07b
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• pp.816-819
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• 1992

Binary compound semiconductor InSb crystal which has direct-transition energy gap (0.17 ev) grown by vertical Bridgman method, then the electric-magnetic and optical properties of InSb crystal were surveyed. The growth rate of the crystals was 1mm/hr and the lattice constant $a_\circ$ of the grown crystal was 6.4863$\AA$. The electrical properties were examined by the Hall effect measurement with the van der Pauw method in the temperature range of 70$\sim$300K, magnetic field range of 500$\sim$10000 gauss. The undoped InSb crystal was n-type, the concentration and the electron mobility were 2$\sim$6 ${\times}$ $10^{16}$$\textrm{cm}^{-3}$ and carrier mobility was 6$\sim$2${\times}$$10^{4}$$cm^{2}$/v.sec at 300K, respectively. The carrier mobility was decreased with $T^{-1/2}$ due to the lattice scattering above 100K, and decreased by impurity scattering below100K. The magnetoresistance was increased 190% at 9000 gauss as compared with non-appliced magnetic field and the magnetoresistance was increased with increasing the magnetic field. Also, the Hall voltage was increased with increasing the magnetic field and decreasing the thickness of sample. The optical energy band gap of InSb at room temperature determined using the IR spectrometer was 0.167eV. The diffusion depth of Zn into InSb proportionally increased with the square root of diffusion time and the activation energy for Zn diffusion was 0.67eV. The temperature dependence of diffusion coefficient was $D=4.25{\times}10^{-3}$exp (-0.67/$K_BT$).

• Journal of Electrochemical Science and Technology
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• v.8 no.2
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• pp.96-100
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• 2017

Iridium(III) bis(2-phenylpyridinato-$N,C^{2^{\prime}}$)acetylacetonate ($(ppy)_2Ir(acac)$), a green dopant used in organic light-emitting devices (OLEDs), was subjected to electrochemical characterization to estimate its formal oxidation potential ($E^{o^{\prime}}$), HOMO energy level ($E_{HOMO}$), electron transfer rate constant ($k^{o^{\prime}}$), and diffusion coefficient ($D_o$). The employed combination of voltammetric methods, i.e., cyclic voltammetry (CV), chronocoulometry (CC), and the Nicholson method, provided meaningful insights into the electron transfer kinetics of $(ppy)_2Ir(acac)$, allowing the determination of $k^{o^{\prime}}$ and $D_o$. The quasi-reversible oxidation of $(ppy)_2Ir(acac)$ furnished information on $E^{o^{\prime}}$ and $E_{HOMO}$, allowing the latter parameter to be easily estimated by electrochemical methods without relying on expensive and complex ultraviolet photoemission spectroscopic (UPS) measurements.

• Korean Journal of Materials Research
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• v.12 no.9
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• pp.718-723
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• 2002

$Ti_{1-x}$ $Al_{ x}$N thin films as barrier layer for memory devices application were deposited by reactive magnetron sputtering. The crystallinity, micro-structure, oxidation resistance and oxidation mechanism of films were investigated as a function of Al content. Lattice parameter and grain size of thin films were decreased with increasing the Al content Oxidation of the film with higher Al content is slow and then, total oxide thickness is thinner than that of lower Al content film. Oxide layer formed on the surface is AlTiNO layer. Oxidation of $Ti_{1-x}$ /$Al_{x}$ N barrier layer is diffusion limited process and thickness of oxide layer with oxidation time increased with a parabolic law. The activation energy of oxygen diffusion, Ea and diffusion coefficient, D of $Ti_{0.74}$ /X$0.74_{0.26}$N film is 2.1eV and $10^{-16}$ ~$10^{-15}$ $\textrm{cm}^2$/s, respectively. $_Ti{1-x}$ /$Al_{x}$ XN barrier layer showed good oxidation resistance.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.975-979
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• 2012

Structure and Dynamics of dilute two-dimensional (2D) ring polymer solutions are investigated by using discontinuous molecular dynamics simulations. A ring polymer and solvent molecules are modeled as a tangent-hard disc chain and hard discs, respectively. Some of solvent molecules are confined inside the 2D ring polymer unlike in 2D linear polymer solutions or three-dimensional polymer solutions. The structure and the dynamics of the 2D ring polymers change significantly with the number ($N_{in}$) of such solvent molecules inside the 2D ring polymers. The mean-squared radius of gyration ($R^2$) increases with $N_{in}$ and scales as $R{\sim}N^{\nu}$ with the scaling exponent $\nu$ that depends on $N_{in}$. When $N_{in}$ is large enough, ${\nu}{\approx}1$, which is consistent with experiments. Meanwhile, for a small $N_{in}{\approx}0.66$ and the 2D ring polymers show unexpected structure. The diffusion coefficient (D) and the rotational relaxation time ($\tau_{rot}$) are also sensitive to $N_{in}$: D decreases and $\tau$ increases sharply with $N_{in}$. D of 2D ring polymers shows a strong size-dependency, i.e., D ~ ln(L), where L is the simulation cell dimension. But the rotational diffusion and its relaxation time ($\tau_{rot}$) are not-size dependent. More interestingly, the scaling behavior of $\tau_{rot}$ also changes with $N_{in}$; for a large $N_{in}$ $\tau_{rot}{\sim}N^{2.46}$ but for a small $N_{in}$ $\tau_{rot}{\sim}N^{1.43}$.

• Bulletin of the Korean Chemical Society
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• v.32 no.11
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• pp.4035-4040
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• 2011

Long $TiO_2$ nanotube (NT) arrays, prepared by electrochemical anodization of Ti foils, have been utilized as dye-adsorbing electrodes in dye-sensitized solar cells (DSCs). By anodizing for 1-24 hr and subsequent annealing, highly crystallized and tightly-adhered NT arrays were tailored to 11-150 ${\mu}m$ lengths, ~90 nm innerpore diameter and ~30 nm wall thickness. I-V curves revealed that the photovoltaic conversion efficiency (${\eta}$) was proportional to the NT length up to 36 ${\mu}m$. Beyond this length, the ) was proportional to the NT length up to ${\eta}$ was still steadily increased, though at a much lower rate. For example, an ${\eta}$ of 5.05% at 36 ${\mu}m$ was increased to 6.18% at 150 ${\mu}m$. Transient photoelectron spectroscopic analyses indicated that NT array-based DSCs revealed considerably higher electron diffusion coefficient ($D_e$) and life time (${\tau}_e$) than those with $TiO_2$ nanoparticles (NP). Moreover, the electron diffusion lengths ($L_e$) of the photo-injected electrons were considerably larger than the corresponding NT lengths in all the cases, suggesting that electron transport in NT arrays is highly efficient, regardless of tube length.

• Korean Journal of Materials Research
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• v.3 no.2
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• pp.121-130
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• 1993

The GaP crystals were grown by synthesis solute diffusion method and its properties were investigated. High quality single crystals were obtained by pull-down the crystal growing ampoule with velocity of 1.75mm/day. Etch pits density along vertical direction of ingot was increased from 3.8 ${\times}{10^4}$c$m^{-2}$ of the first freeze to 2.3 ${\times}{10^5}$c$m^2$ of the last freeze part. The carrier concentration and mobilities at room temperature were measured to 197.49cc$m^2$/V.sec and 6.75 ${\times}{10^{15}}$c$m^{-3]$, respectively. The temperature dependence of optical energy gap was empirically fitted to $E_g$(T)=[2.3383-(6.082${\times}{10^{-4}}$)$T^2$/(373. 096+TJeV. Photoluminescence spectra measured at low temperature were consist with sharp line-spectra near band-gap energy due to bound-exciton and phonon participation in band edge recombination process. Zn-diffusion depth in GaP was increased with square root of diffusion time and temperature dependence of diffusion coefficient was D(Tl = 3.2 ${\times}{10^3}$exp( - 3.486/$k_{\theta}$T)c$m^2$/sec. Electroluminescence spectra of p-n GaP homojunction diode are consisted with emission at 630nm due to recombination of donor in Zn-O complex center with shallow acceptors and near band edge emission at 550nm. Photon emission at current injection level of lower than 100m A was due to the band-filling mechanism.