• Bulletin of the Korean Chemical Society
• /
• v.35 no.2
• /
• pp.531-538
• /
• 2014

The quantum mechanical properties of a series of oligo-para-phenylenes (2-11) were characterized using DFT B3LYP/6-311G(d,p) calculations. The global minimum among the various torsional conformers of an oligo-p-phenylene is calculated to be a twist conformation. A less stable planar conformation, in which all the dihedral angles in oligo-p-phenylene are restricted to be planar, has also been calculated. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of the two different conformations (twisted and planar) of the oligo-p-phenylenes were analyzed. The energy differences between the HOMOs and LUMOs of the substrates are in accord with the maximum absorption peaks of the experimental UV spectra of 2-6. The calculated normal vibrational modes of 2-6 were comparable with their experimental IR spectra.

• Bulletin of the Korean Chemical Society
• /
• v.27 no.12
• /
• pp.1997-2001
• /
• 2006

The photodissociation dynamics of formic acid (HCOOH) at 206 nm have been investigated from rotationally resolved laser induced fluorescence spectra of OH ($^2\Pi$) fragments produced exclusively in the ground state. From the spectra, the rotational energy of the fragments was measured to be $820\;{\pm}\;50\;cm^{-1}$. The translational energy released in the products, which is 87% of the total available energy of the system, was also measured from analyses of the Doppler profiles. Joining these data with quantum chemical molecular orbital calculations, we have concluded that the dissociation should take place along the S1 surface with an exit channel barrier and also that the energy partitioning is determined at the exit channel.

• 한국전기화학회:학술대회논문집
• /
• 2004.06a
• /
• pp.287-292
• /
• 2004

In order to understand the relationship between molecular structure of Metal-Organic Framework(MOF) and capacity of hydrogen absorption, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of MOF-5 having various organic linkers. The calculation results about specific surface area and electron density for various frameworks indicated that the capacity of the hydrogen storage is largely dependent on effective surface area rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculation and the amount of adsorbed hydrogens from grand canonical Monte Carlo calculation, it was also found that the electron localization ground organic linker plays an important role in hydrogen capacity of MOFs.

• Advances in nano research
• /
• v.1 no.3
• /
• pp.125-131
• /
• 2013

This study is aimed to calculate the radiative lifetime of Wannier-Mott excitons in nanoclusters of a narrow-bandgap semiconductor embedded in a wide-bandgap one. The nanocluster linear dimensions are assumed to be much larger than the radius of the exciton so that the latter is not destructed by the confinement potential as it takes place in small quantum dots. The calculations were carried out for an example of InAs nanoclusters put into the GaAs matrix. It is shown that the radiative lifetime of Wannier-Mott excitons in such clusters increases with the decrease of the cluster dimensions, this tendency being more pronounced at low temperatures. So, the creation of excitons in nanoclusters of a narrow-bandgap material embedded in a wide-bandgap one can be used to significantly prolong their radiative lifetime in comparison with that of excitons in a bulk semiconductor.

• Journal of the Korea Academia-Industrial cooperation Society
• /
• v.5 no.4
• /
• pp.354-358
• /
• 2004

In this thesis, an analytical model for Ⅰ-Ⅴ characteristics of an n-AlGaAs/GaAs Delta doped HEMT is proposed. 2-dimensional electron gas density, and conduction band edge profile are calculated from a self-consistent iterative solution of the Poisson equation. Parameters, e.g., the saturation velocity, 2-dimensional electron gas concentration, thickness of the doped and undoped layer(AlGaAs, GaAs, spacer etc.,) are in good agreement with the independent calculations.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2010.02a
• /
• pp.76-76
• /
• 2010

Using ab initio density functional calculations, we investigate the structural and electronic properties of porous schwarzite structures formed by $sp^2$ carbon minimal surfaces with negative Gaussian curvature. We calculate the equilibrium geometries, elastic properties and electronic structure of two systems with cubic unit cells containing 152 and 200 carbon atoms, which are metallic and very rigid. The porous schwarzite structure can be efficiently doped by electron donors as well as accepors, making it a promising candidate for the next generation of alkali ion batteries. Furthermore, the schwarzite structures can be magnetic when doped and thus act as arrays of interconnected quantum spin dots. We also propose that two interpenetrating schwarzite structures be used as a ultimate super-capacitor.

• Bulletin of the Korean Chemical Society
• /
• v.6 no.2
• /
• pp.103-107
• /
• 1985

Quantum chemical calculations were carried out to explain how the electronic states of some series compounds vary with metabolic activation. Compounds studied included aromatic amines and amides, polycyclic hydrocarbons, and a few alkylating agents that do not require metabolic activation. The 1, 2 and 4 positions forming the trans-butadiene frame of a molecule, henceforth referred to as "the trans 1, 2, 4 region", have seen to be important positions for the prediction of carcinogenic activity of these compounds. It is also evident that their electrophilic properties increase with metabolic activation. That is the sum of ${\pi}$-electron densities of the trans 1, 2, 4 region in the lowest unoccupied molecular orbital (LUMO) has been found to increase in the order of precarcinogens < proximate-ones < the carbocation ultimate-ones. This is consistent with the fact that chemical carcinogens become more strongly electrophilic with activating. This region not only provides a unified view of structurally diverse carcinogens, but also predicts uniformity in their reactive sites. Accordingly, we suggest that an understanding of the trans 1, 2, 4 region would be helpful in elucidating the mechanism of carcinogenesis.

• Bulletin of the Korean Chemical Society
• /
• v.22 no.11
• /
• pp.1248-1254
• /
• 2001

The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We hav e determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.

• Nuclear Engineering and Technology
• /
• v.51 no.5
• /
• pp.1261-1271
• /
• 2019

Droplet size and distribution are important parameters determining venturi scrubber performance. In this paper, we proposed physical models for a maximum stable droplet size prediction and upper limit log-normal (ULLN) distribution parameters. For the proposed maximum stable droplet size prediction model, a Eulerian-Lagrangian framework and a Reitz-Diwakar breakup model are solved simultaneously using CFD calculations to reflect the effect of multistage breakup and droplet acceleration. Then, two ULLN distribution parameters are suggested through best fitting the previously published experimental data. Results show that the proposed approach provides better predictions of maximum stable droplet diameter and Sauter mean diameter compared to existing simple empirical correlations including Boll, Nukiyama and Tanasawa. For more practical purpose, we developed the simple, one dimensional (1-D) calculation of Sauter mean diameter.

• Korean Journal of Optics and Photonics
• /
• v.32 no.1
• /
• pp.29-33
• /
• 2021

We have experimentally simulated the violation of the Leggett-Garg inequality (LGI) using a heralded-single-photon source via spontaneous parametric down-conversion (SPDC) in a periodically poled potassium titanyl phosphate (PPKTP) crystal. We measured the polarization fringe as a function of the angle of the linear polarization of the photons, and analyzed the LGI according to n measurement. Simulation results for LGI based on the polarization of the heralded single photon were in good agreement with theoretical calculations.