• Nuclear Engineering and Technology
• /
• 제54권11호
• /
• pp.4022-4029
• /
• 2022

We investigated the possibility of using graphene for control of hydrogen isotopes by exploring adsorption, reflection, and penetration of hydrogen isotopes on graphene using molecular dynamics. Reflection is the dominant interaction when hydrogen isotopes have low incident energy. Adsorption rates increase with increasing incident energy until 5 eV is reached. After 5 eV, adsorption rates decrease as incident energy increases. At incident energies greater than 5 eV, adsorption rates increase with the number of graphene layers. At low incident energies (<1 eV), no isotopic effects on interactions are observed since the predominant interaction is derived from the force of π electrons. Between 1 eV and 50 eV, heavier isotopes exhibit higher adsorption rates and lower reflection rates than lighter isotopes, due to the greater momentum of heavier isotopes. Adsorption rates are consistently higher when the incident angle of the impacting atoms is smaller between 0.5 eV and 5 eV. At higher energies (>5 eV), larger incident angles lead to higher reflection and lower penetration rates. At high incident energies (>5 eV), crumpled graphene has higher adsorption and lower penetration rates than wrinkled or unwrinkled graphene. The results obtained in this research study will be used to develop novel nanomaterials that can be employed for tritium control.

• Nuclear Engineering and Technology
• /
• 제42권5호
• /
• pp.474-499
• /
• 2010

This paper presents the mostortant developments implemented in the APOLLO2 spectral code since its last general presentation at the 1999 M&C conference in Madrid. APOLLO2 has been provided with new capabilities in the domain of cross section self-shielding, including mixture effects and transfer matrix self-shielding, new or improved flux solvers (CPM for RZ geometry, heterogeneous cells for short MOC and the linear-surface scheme for long MOC), improved acceleration techniques ($DP_1$), that are also applied to thermal and external iterations, and a number of sophisticated modules and tools to help user calculations. The method of characteristics, which took over the collision probability method as the main flux solver of the code, allows for whole core two-dimensional heterogeneous calculations. A flux reconstruction technique leads to fast albeit accurate solutions used for industrial applications. The APOLLO2 code has been integrated (APOLLO2-A) within the $ARCADIA^{(R)}$ reactor code system of AREVA as cross section generator for PWR and BWR fuel assemblies. APOLLO2 is also extensively used by Electricite de France within its reactor calculation chain. A number of numerical examples are presented to illustrate APOLLO2 accuracy by comparison to Monte Carlo reference calculations. Results of the validation program are compared to the measured values on power plants and critical experiments.

• Journal of the Korean Chemical Society
• /
• 제54권4호
• /
• pp.387-394
• /
• 2010

The theoretical calculations for $B_nH_n$, $B_nH_{n+1}$, $B_nH_{n+2}$ (n = 3-6) have been considered at the B3LYP level of theory with the 6-311G$^*$ basis set. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima and the binding energies are corrected using zero-point vibrational energies (ZPVE). The binding energies and average energies due to increasing of BH monomer are predicted.

• Bulletin of the Korean Chemical Society
• /
• 제27권12호
• /
• pp.2011-2018
• /
• 2006

We have investigated the solvent effects on $\Delta log\;K_s $(the difference of stability constant of binding) and the different free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6, i.e., the selectivity of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6 using a Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. The stability constant ($\Delta log\;K_s $) of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6, in $CH_3OH$ was calculated in this study as -1.06 agrees well with the different experimental results of -0.44~-0.6, respectively. We have reported here the quantitative solvent-polarity relationships (QSPR) studied on the solvent effects the relative free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6. From the calculated coefficients of QSPR, we have noted that solvent polarity (ET) and Kamlet -Tafts solvatochromic parameters (b ) dominate the differences in relative solvation Gibbs free energies of $Nd^{3+}$ and $Eu^{3+}$ ions but basicity (Bj) dominates the negative values in differences in the stability constant ($\Delta log\;K_s $) as well as the relative free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6 and acidity (Aj) dominates the positive values in differences in the stability constant ($\Delta log\;K_s $) as well as the relative free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6.

• Bulletin of the Korean Chemical Society
• /
• 제25권9호
• /
• pp.1314-1320
• /
• 2004

The adsorption and configuration of CO molecules adsorbed on W (110) and W (100) surfaces have been calculated by the atomic superposition and electron delocalization molecular orbital (ASED-MO) method. Referred to as the ASED-MO method, it has been used in the present study to calculate the geometries, binding energies, vibrational frequencies, orbital energies, reduced overlap population (ROP), and charges. From these results adsorption properties of ${\alpha}$-state and ${\beta}$-state were deduced. The calculated binding energies are in good agreement with the experimental result. On the W (110), the calculated average binding energies are 2.56 eV for the end-on configuration and 3.20 eV for the lying-down configuration. Calculated vibrational frequency is 1927 $cm^{-1}$ at a 1-fold site and 1161 $cm^{-1}$ at a long-bridge (2) site. These results are in reasonable agreement with experimental values. On the W(100) surface, calculated average binding energies of the end-on and the lying-down are 2.54 eV and 4.02 eV respectively. The differences for binding energy and configuration on the surfaces are explained on the basis of surface-atom coordination and atom-atom spacing. In the favored lyingdown CO configuration on the W(110) and W(100) surfaces, 4 ${\sigma}$ and 1 ${\pi}$ donation interactions, coupled with the familiar 5 ${\sigma}$ donation to the surfaces and back-donations to the CO 2 ${\pi}^{\ast}$ orbital, are responsible for adsorption to the surface.

• Journal of the Korean Institute of Gas
• /
• 제15권3호
• /
• pp.6-10
• /
• 2011

Experimental studies were carried out to investigate the effects on flame propagation of gasoline-air mixtures by different electrostatic discharge energies in a cylindrical chamber. Three different ignition energies were used: 1 mJ, 50 mJ and 98 mJ. In this work, a high-speed particle image velocimetry technique was applied to visualize the flow-field around ignition electrodes. It was found that as the ignition energy increased, the ignition kernel was different. The different ignition kernel caused different flame initiation. During the flame initiation, the higher ignition energy was applied, the higher flame speed was observed. However, with increasing time, the flame speeds were independent of the ignition energies used. Theses observed flame behaviors were similar to computational simulations shown in the literature. It was also found that as the ignition energies increased, the velocities of unburnt mixtures ahead of propagating flame fronts increased.

• Earthquakes and Structures
• /
• 제27권2호
• /
• pp.127-142
• /
• 2024

The amount of wave propagation through a rubber concrete construction is the subject of the current investigation. Rubber tire waste was used to make two different types of cement mixtures. One type contains sand substitute in amounts ranging from 15% to 60% of the total volume, while the other has gravel with diameters of 3/8 and 8/15 and 15% sand in the same mixture. A wide variety of concrete forms and compositions were created, and their viscous and solid state characteristics were assessed, along with their short-, medium-, and long-term strengths. Diffusion, density, mechanical strength resistance to compressive force, and ultrasound wave propagation were also assessed. The water-to-cement ratio and plasticizer were used in this investigation. In the second part of the study, an analytical model is presented that simulates the experimental model in predicting the speed of waves and the frequencies accompanying them for this type of mixture. Higher order shear deformation beam theory for wave propagation in the rubberized concrete beam is developed, considering the bidirectional distribution, which is primarily expressed by the density, the Poisson coefficient, and Young's modulus. Hamilton's concept is used to determine the governing equations of the wave propagation in the rubberized concrete beam structure. When the analytical and experimental results for rubber concrete beams were compared, the outcomes were very comparable. The addition of rubber gravel and sandy rubber to the mixture both resulted in a discernible drop in velocities and frequencies, according to the data.

• Journal of the Korean Chemical Society
• /
• 제12권2호
• /
• pp.38-38
• /
• 1968

The conductivity of polycrystalline NiO is measured in the temperature range of $200^{\circ}C\; to\; 800^{\circ}C$ under oxygen pressures from $1.52{\times}10^2\; mmHg\; to\; 10^{-4}$ mmHg. The plots of the log ${\sigma}$ vs 1/T at constant oxygen pressure are found to be linear and the activation energies obtained from the slopes of these plots show that the energies are greater under high oxygen pressure than under low pressure. The transition points are found from the curves. The dependence of the conductivity on the $O_2$ pressure, in the above temperature range, is to be regular but it does not obey the theoretical expression, i.e.${\sigma}σ = K_{ox}P^{1/6}.$ The activation energies are calculated from the curves at the various condition.

• Journal of the Korean Chemical Society
• /
• 제12권2호
• /
• pp.39-43
• /
• 1968

The conductivity of polycrystalline NiO is measured in the temperature range of $200^{\circ}C\;to\;800^{\circ}C$ under oxygen pressures from $1.52{\times}10^2\;mmHg\;to\;10^{-4}$ mmHg. The plots of the log ${\sigma}$ vs 1/T at constant oxygen pressure are found to be linear and the activation energies obtained from the slopes of these plots show that the energies are greater under high oxygen pressure than under low pressure. The transition points are found from the curves. The dependence of the conductivity on the $O_2$ pressure, in the above temperature range, is to be regular but it does not obey the theoretical expression, i.e. ${\sigma}=K_{ox}P^{1/6}.$ The activation energies are calculated from the curves at the various condition.

• Bulletin of the Korean Chemical Society
• /
• 제23권1호
• /
• pp.48-52
• /
• 2002

Using several molecular modeling programs we have performed computer simulations to investigate the complexation behaviors of an ester derivative of p-tert-butylcalix[5]arene (1e) toward a variety of butylammonium ions. Semi-empirical AM1 method was used for calculating the binding energies and the formation enthalpies. MM and CVFF forcefields for molecular mechanics calculations were adapted to express the complexation energies of the host. Molecular dynamics were performed to the calculated complex systems to simulate the ionophoric behavior of the host-guest complexes. The absolute Gibbs free energies of the host (1e) complexed with four kinds of butylammonium ions have been calculated using the Finite Difference Thermodynamic Integration (FDTI) method in Discover. Calculation results show that the trend in complex formation is n-$BuNH_3^+$ > iso-$BuNH_3^+$ >> sec-$BuNH_3^+$ > tert-$BuNH_3^+$, which is in good agreement with the experimental results.