• Bulletin of the Korean Chemical Society
• /
• v.5 no.1
• /
• pp.37-41
• /
• 1984

The pseudolattice calculations in the CNDO/2 level of approximation are carried out for polymeric beryllium hydride, polyethylene and polymeric boron hydride. Since there is no evidence on the geometry for polymeric boron hydride, the two possible geometries are assumed. One is a polyethylene-type geometry and the other is a polymeric beryllium hydride-type geometry. In order to compare their relative stability, we calculate polyethylene and polymeric beryllium hydride and then compare with polymeric boron hydride having the assumed structures. The total energy calculation indicates that a polymeric beryllium bydride-type geometry is more stable than a polyethylene-type geometry. Our results obtained for polyethylene are in good agreement with those given by CNDO/2 crystal orbital. From the convergence problem with respect to the number of unit cells (M), the calculation with value of 4 for M can be considered to give the convergence limit results.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.9
• /
• pp.2738-2742
• /
• 2014

Geometry relaxation effects on the formation of benzene excimer were investigated by means of ab initio calculation at SOS-CIS($D_0$)/aug-cc-pVDZ level. In the case of T-shaped dimer configuration, intermolecular interactions in the excited states are found to be nearly the same as those in the ground state and structural deformations are limited within a single molecule; the geometry relaxation effects are then negligible and singlet-triplet energy gap remains constant. As for face-to-face eclipsed dimer, on the other hand, both molecules undergo structural change. As a result, intermolecular interactions in the excited states are significantly different than those in the ground state. Although the intermolecular distances obtained from potential energy curve calculation with frozen molecular structures are in qualitative agreement, the excited-state binding energies are notably overestimated with respect to those at optimized structures. In particular, the effects are calculated to be larger in $T_1$ state and hence singlet-triplet energy gap, which reduces markedly in this configuration, is underestimated without relaxation.

• Transactions of the Korean Society of Machine Tool Engineers
• /
• v.13 no.5
• /
• pp.38-48
• /
• 2004

Recently the use of high-speed equipment in machine-tool industry has greatly increased, which requires the development of prognostics and prediction methods on the design stage. Conversion of the test/experiments stage from real to virtual reality will not only significantly reduce the design and manufacturing cost, but will also increase design quality. This paper shows how it is possible to develop the automated system for the design calculations of the air-bearing spindles. First, the general calculation method is introduced. It contains several steps, namely, geometry identification, pressure calculation, stiffiness calculation, dynamics characteristics calculation. For geometry identification reducing spindle shaft to rings was proposed, which helps to automate the calculation process. For pressure calculation the Peshti method was implemented. For stiffiness calculation the analysis was made, which shown the necessity of correct calculation step selection. Then the system of ordinary differential equations containing influence coefficients was evolved, which is used for trjectories calculation. The graphical representation of the calculation results shows the dynamic behavior of the spindle unit concerning various working conditions. Finally, this automated system is illustrated by an example of the air-bearing spindle calculation.

• Proceedings of the Korean Institute of Building Construction Conference
• /
• 2013.05a
• /
• pp.210-212
• /
• 2013

The construction cost estimates during the design phase becomes the standard to judge profitability and validity, and is very important in various decision-makings by project owner. However, since approximate costs are quoted when many parts are undecided in the early stage of project, differences are bound to occur between the construction cost calculated through approximate quotation and that put into construction actually. Also, since in existing quotation works, quantity calculations have been dependent on the staff's manual work, involving error potential, and thus differences are likely in quantity calculation depending on the quotation staff's method of calculation. In this study, the process of creating space model to deduce 3D geometry information for approximate quotation in association with knowledge information and the expression for calculation of finishing area were proposed.

• Journal of KIISE:Computer Systems and Theory
• /
• v.31 no.1_2
• /
• pp.135-143
• /
• 2004

3D Graphics accelerator is usually composed of two parts, geometry engine and rasterizer. In this paper, VGE(Vector Geometry Engine) which exploits vertex-level parallelism is proposed. In VGE, Common Floating-Point Unit by adding four-FADD, four-FMUL unit and 128-vector register accelerates geometry calculation. In comparison with SH4, Performance result show that the VGE can achieve performance gain over 4.7 times. To evaluate VGE performance, we make simulator to rebuild Simple-Scalar, general purpose processor simulator. In simulator model, we use Viewperf-benchmark.

• Journal of Mechanical Science and Technology
• /
• v.18 no.1
• /
• pp.92-105
• /
• 2004

A new algorithm for planning a collision-free path based on algebraic curve is developed and the concept of collision-free Path Space (PS) is introduced. This paper presents a Geometry Mapping (GM) based on two straight curves in which the intermediate connection point is organized in elliptic locus ($\delta$, $\theta$). The GM produces two-dimensional PS that is used to create the shortest collision-free path. The elliptic locus of intermediate connection point has a special property in that the total distance between the focus points through a point on ellipse is the same regardless of the location of the intermediate connection point on the ellipse. Since the radial distance, a, represents the total length of the path, the collision-free path can be found as the GM proceeds from $\delta$=0 (the direct path) to $\delta$=$\delta$$\_$max/(the longest path) resulting in the minimum time search. The GM of elliptic workspace (EWS) requires calculation of interference in circumferential direction only. The procedure for GM includes categorization of obstacles to .educe necessary calculation. A GM based on rectangular workspace (RWS) using Cartesian coordinate is also considered to show yet another possible GM. The transformations of PS among Circular Workspace Geometry Mapping (CWS GM) , Elliptic Workspace Geometry Mapping (EWS GM) , and Rectangular Workspace Geometry Mapping (RWS GM), are also considered. The simulations for the EWS GM on various computer systems are carried out to measure performance of algorithm and the results are presented.

• Proceedings of the KSME Conference
• /
• 2003.11a
• /
• pp.747-752
• /
• 2003

Many clinical studies have suggested that the blood flow in ideal geometry is involved in the development of atherosclerosis. This study simulated blood flow in the abdominal artery with real geometry to investigate MWSS(mean wall shear stress), AWSS(amplitude of wall shear stress) and OSI(oscillator shear index). The calculation grid for the real geometry was constructed by extracting the surface of arterial wall from CT(Computed Tomography) or MRI(Magnetic Resonance Imaging) sheets called as DICOM (Digital Imaging and Communications in Medicines). The calculated MWSS, AWSS and OSI are much different from those of ideal geometry calculation. The MWSS increased while the AWSS decreased. Many shear forces are related to shapes of gradient. This paper will give clinical datum where the MWSS, AWSS and OSI are strong or weak. The hemodynamic analysis based on real geometry can provide surgeons with more reliable information about the effect of blood flow.

• Proceedings of the Korean Nuclear Society Conference
• /
• 1995.10a
• /
• pp.429-436
• /
• 1995

This paper describes a methodology for determination of representative CANDU feeder geometry and the pressure drops between inlet/outlet header and fuel channel in the primary loop. A code, MEDOC, was developed based on this methodology and helps perform a calculation of equivalent feeder geometry for a selected channel group on the basis of feeder geometry data (fluid volume, mass flow rate, loss factor) and given property data pressure, quality, density) at inlet/outlet header. The equivalent feeder geometry calculated based on this methodology will be useful fur the transient thermohydraulic analysis of the primary heat transport system for the CANDU heavy water-cooled pressure tube reactor.

• 대한방사선방어학회:학술대회논문집
• /
• 2011.11a
• /
• pp.174-175
• /
• 2011

• Nuclear Engineering and Technology
• /
• v.42 no.5
• /
• pp.500-519
• /
• 2010

AEGIS is a lattice physics code incorporating the latest advances in lattice physics computation, innovative calculation models and efficient numerical algorithms and is mainly used for light water reactor analyses. Though the primary objective of the AEGIS code is the preparation of a cross section set for SCOPE2 that is a three-dimensional pin-by-pin core analysis code, the AEGIS code can handle not only a fuel assembly but also multi-assemblies and a whole core geometry in two-dimensional geometry. The present paper summarizes the major calculation models and part of the verification/validation efforts related to the AEGIS code.