• Bulletin of the Korean Chemical Society
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• v.34 no.6
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• pp.1814-1822
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• 2013

By using density functional theory calculations, we have performed a systemic study on the electronic structures and topological properties of interactions between N-butylpyridinium nitrate ($[BPY]^+[NO_3]^-$) and thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), naphthalene (NAP). The most stable structure of $[BPY]^+[NO_3]^-$ ion pair indicates that hydrogen bonding interactions between oxygen atoms on $[NO_3]^-$ anion and C2-H2 on pyridinium ring play a dominating role in the formation of ion pair. The occurrence of hydrogen bonding, ${\pi}{\cdots}$H-C, and ${\pi}{\cdots}{\pi}$ interactions between $[BPY]^+[NO_3]^-$ and TS, BT, DBT, NAP has been corroborated at the molecular level. But hydrogen bonding and ${\pi}{\cdots}{\pi}$ interactions between $[BPY]^+[NO_3]^-$ and NAP are weak in terms of structural properties and NBO, AIM analyses. DBT is prior to adsorption on N-butylpyridinium nitrate ionic liquid.

• Bulletin of the Korean Chemical Society
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• v.32 no.6
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• pp.1851-1858
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• 2011

Details of the double-bond isomerization of 1-hexene over H-ZSM-5 were clarified using density functional theory. It is found that the reaction proceeds by a mechanism which involves the Br${\o}$nsted acid part of the zeolite solely. According to this mechanism, 1-hexene is first physically adsorbed on the acidic site, and then, the acidic proton transfers to one carbon atom of the double bond, while the other carbon atom of the double bond bonds with the Br${\o}$nsted host oxygen, yielding a stable alkoxy intermediate. Thereafter, the Br${\o}$nsted host oxygen abstracts a hydrogen atom from the $C_6H_{13}$ fragment and the C-O bond is broken, restoring the acidic site and yielding trans-2-hexene. The calculated activation barrier is 12.65 kcal/mol, which is in good agreement with the experimental value. These results well explain the energetic aspects during the course of double-bond isomerization and extend the understanding of the nature of the zeolite active sites.

• Interaction and multiscale mechanics
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• v.2 no.3
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• pp.223-233
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• 2009

This paper presents a new nonlocal stress variational principle approach for the transverse free vibration of an Euler-Bernoulli cantilever nanobeam with an initial axial tension at its free end. The effects of a nanoscale at molecular level unavailable in classical mechanics are investigated and discussed. A sixth-order partial differential governing equation for transverse free vibration is derived via variational principle with nonlocal elastic stress field theory. Analytical solutions for natural frequencies and transverse vibration modes are determined by applying a numerical analysis. Examples conclude that nonlocal stress effect tends to significantly increase stiffness and natural frequencies of a nanobeam. The relationship between natural frequency and nanoscale is also presented and its significance on stiffness enhancement with respect to the classical elasticity theory is discussed in detail. The effect of an initial axial tension, which also tends to enhance the nanobeam stiffness, is also concluded. The model and approach show potential extension to studies in carbon nanotube and the new result is useful for future comparison.

• Journal of Industrial Technology
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• v.14
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• pp.127-140
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• 1994

This study is concerned with the accuracy and the patterns when different methods was used in interpolation task. Although 3 methods employed the same modality for input (visual) and for output (manual responding), they differed in central processing, which method 1 is relatively more tendency of verbal processing, method 2 is realtively more tendency of spatial processing and method 3 needed a number of switching code (verbal/spatial) performing task. Split-plot design was adopted, which whole plot consisted of methods (3), orientations (horizon, vertical), base-line sizes (300, 500, 700 pixels) and split plot consisted of target locations (1-99). The results showed the anchor effect and the range effect. Method 2, method 3 and method 1 that order was better accuracy. ANOVA showed that the accuracy was significantly influenced by the method, the location of target, and its interactions ($method{\times}location$, $size{\times}location$). Analysis of error data, response time and frequency of under, just, over estimate indicated that a systematic error pattern was made in task and methods changed not only the performance but also the pattern. The results provided support for the importance of the multiple resources theory in accounting for S-C-R compatibility and task performance. They are discussed in terms of multiple resources theory and guidelines for system design is suggested by the S-C-R compatibility.

• Journal of the Korean Chemical Society
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• v.9 no.4
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• pp.215-221
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• 1965

The significant liquid structure theory is extended to binary mixture, benzene-ethylenechloride system. The partition function, applicable throughout the temperature range in which Raoult's law is satisfied is derived. The thermodynamic quantities such as total and partial pressures, molar volumes and mixing entropies are calculated from the partition function at the temperatures $293.15^{\circ},\;323.14^{\circ}\;and\;357.15^{\circ}K.$ The theoretical values, thus calculated, are found to agree with the experimental data in the literatures.

• Analytical Science and Technology
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• v.26 no.1
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• pp.51-60
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• 2013

The geometrical parameters, vibrational frequencies, and adiabatic electron affinities (AEAs) for c-$C_nF_{2n}$ (n=8, 9) and $C_{10}F_{18}$ (perfluorodecalin) have been investigated using various quantum mechanical techniques. The possible structures for the neutrals and anions of c-PFA are fully optimized and electron affinities are predicted using energy difference between the neutral and anion. The harmonic vibrational frequencies are also determined and zero-point vibrational energies (ZPVEs) are considered for the better prediction of the electron affinities. The electron affinities are predicted to be 1.18 eV for c-$C_8F_{16}$ (ortho), 1.37 eV for c-$C_9F_{18}$, and 1.38 eV for $C_{10}F_{18}$ (perfluorodecalin) at the MP2 level of theory after ZPVE correction.

• Bulletin of the Korean Chemical Society
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• v.27 no.9
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• pp.1433-1438
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• 2006

An AsFlFFF channel was designed and built, and then tested for analysis of pullulans and proteins. Pullulans and proteins having various nominal molecular weights were injected at various conditions of the cross-flow rate ($F_c$) and the channel-out flow rate ($F_{out}$). The retention (measured by the retention ratio R) and the zone broadening (measured by the plate height H) were measured, and then compared with theory. When the incoming flow rate, $f_{in}$ (and thus $F_{out}$) was varied with $F_c$ fixed at 2.5 mL/min, the plate height measured for the pullulan with nominal molecular weight (M) of about 100,000 showed the trend expected by the longitudinal diffusion theory (H decreases with increasing flow rate). In contrast, when $F_{out}$ was varied with the flow rate ratio, $F_c/F_{out}$, fixed constant at 5, the plate height measured for the same sample showed the trend expected from the non-equilibrium theory (H increases with increasing flow rate). Calibration plots (log D vs. log M) obtained with pullulans and proteins were not coincide, probably due to the difference in molecular conformation, suggesting the analysis of pullulans and proteins using AsFlFFF requires independent calibration. It was found that the linearity of the protein-calibration plot was improved by using a buffer solution as the carrier.

• 한국초전도학회:학술대회논문집
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• v.9
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• pp.206-209
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• 1999

Magnetic and superconducting properties in a series of intermetallic compounds Y$_{1-x}Tb_xNi_2B_2C$ were investigated by measuring the temperature dependent magnetization, M (T), and resitivity, ${\rho}$ (T). As Tb concentration, x, is increased, the superconducting transition temperature, T$_c$, decreases and eventually disappears in the vicinity of x = 0.5 while Neel temperature, T$_N$, appears abruptly near x = 0.4 and increases linearly. Of particular interest is the collision of superconductivity and antiferromagnetism around x = 0.4. The linear decrease of T$_c$ for dilute Tb concentration seems to follow the Abrikosov-Gor'kov behavior, while the decay of T$_c$ below T$_c$ is expected to originate from the effective magnetic field on the conduction electrons. The Ginzburg-Landau theory was phenomenologically constructed to explain this competition of superconducting order parameter and antiferromagnetic order parameter with the multi-band model.

• Geophysics and Geophysical Exploration
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• v.9 no.1
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• pp.60-66
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• 2006

Three differing sandstones, two synthetic and one field sample, have been tested ultrasonically under a range of confining pressures and pore pressures representative of in-situ reservoir pressures. These sandstones include: a synthetic sandstone with calcite intergranular cement produced using the CSIRO Calcite In-situ Precipitation Process (CIPS); a synthetic sandstone with silica intergranular cement; and a core sample from the Otway Basin Waarre Formation, Boggy Creek 1 well, from the target lithology for a trial $CO_2$ pilot project. Initial testing was carried on the cores at "room-dried" conditions, with confining pressures up to 65 MPa in steps of 5 MPa. All cores were then flooded with $CO_2$, initially in the gas phase at 6 MPa, $22^{\circ}C$, then with liquid-phase $CO_2$ at a temperature of $22^{\circ}C$ and pressures from 7 MPa to 17 MPa in steps of 5 MPa. Confining pressures varied from 10 MPa to 65 MPa. Ultrasonic waveforms for both P- and S-waves were recorded at each effective pressure increment. Velocity versus effective pressure responses were calculated from the experimental data for both P- and S-waves. Attenuations $(1/Q_p)$ were calculated from the waveform data using spectral ratio methods. Theoretical calculations of velocity as a function of effective pressure for each sandstone were made using the $CO_2$ pressure-density and $CO_2$ bulk modulus-pressure phase diagrams and Gassmann effective medium theory. Flooding the cores with gaseous phase $CO_2$ produced negligible change in velocity-effective stress relationships compared to the dry state (air saturated). Flooding with liquid-phase $CO_2$ at various pore pressures lowered velocities by approximately 8% on average compared to the air-saturated state. Attenuations increased with liquid-phase $CO_2$ flooding compared to the air-saturated case. Experimental data agreed with the Gassmann calculations at high effective pressures. The "critical" effective pressure, at which agreement with theory occurred, varied with sandstone type. Discrepancies are thought to be due to differing micro-crack populations in the microstructure of each sandstone type. The agreement with theory at high effective pressures is significant and gives some confidence in predicting seismic behaviour under field conditions when $CO_2$ is injected.

• Journal of the Chungcheong Mathematical Society
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• v.11 no.1
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• pp.151-161
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• 1998

The odd spherical non-commutative tori $\mathbb{S}_{\omega}$ were defined in [2]. Assume that no non-trivial matrix algebra can be factored out of $\mathbb{S}_{\omega}$, and that the fibres are isomorphic to the tensor product of a completely irrational non-commutative torus with a matrix algebra $M_{km}(\mathbb{C})$. It is shown that the tensor product of $\mathbb{S}_{\omega}$ with the even Cuntz algebra $\mathcal{O}_{2d}$ has the trivial bundle structure if and, only if km and 2d - 1 are relatively prime, and that the tensor product of $\mathbb{S}_{\omega}$ with the generalized Cuntz algebra $\mathcal{O}_{\infty}$ has a non-trivial bundle structure when km > 1.