vol.29 (2015)

Bulletin of Research Center for Computing and Multimedia Studies
Vol.29, 2015 ISSN 1882-7694

Molecular Dynamics by Excel VBA
Yosuke Kataoka, Yuri Yamada
Received: January 26, 2015    PDF   Abstract
Molecular dynamics program is developed by Excel VBA for Lennard-Jones system. Microcanonical and canonical ensemble is available. Thermodynamic properties, pair correlationfunction, mean square displacement and auto correlation function of velocity are calculated.
Substituent Effects on Gas-Phase Stabilities of Phenide Anions
Kazuhide Nakata, Mizue Fujio, (the late) Yuho Tsuno
Received: February 18, 2015    PDF   Abstract
Relative gas-phase stabilities of ring-substituted phenide anions were theoretically determined utilizing proton transfer equilibria. The energies of respective species involved in the equilibria were calculated by DFT method. Obtained substituent effects were accurately analyzed by an extended Yukawa-Tsuno equation: –DEX =r(s 0 +r-Ds R- +sDs S ), which includes three terms of electronic effects. The r– value of 0.0 and the s value of 1.1 were obtained, showing the absence of the through-resonance and the significance of the saturation effect, respectively. This can be interpreted by the structure of phenide anion in which the anionic p-orbital is attached directly to the ipso position of the benzene ring but is orthogonal to the benzene -electron system. The independent relation between the r– and s values in carbanionic systems revealed that two kinds of electronic effects quantified by the r– and s values are independent with each other showing adequacy of the extended Yukawa-Tsuno Eq..
Substituent Effects on Gas-Phase Stabilities of N'-Phenylguanidinium Ions
Kazuhide Nakata, Hans-Ullrich Siehl, Mizue Fujio, (the late) Yuho Tsuno
Received: February 18, 2015    PDF   Abstract
Relative gas-phase stabilities of ring-substituted N’-phenylguanidinium ions were theoretically determined using isodesmic reactions, and the substituent effects were analyzed by the Yukawa-Tsuno equation: -DEX =r(s 0 +r+Ds R+ ) . The r+ value was –0.15 for planarly fixed N’-phenylguanidinium ions.
A slightly larger r+ value (–0.04) was found for fully optimized N’-phenylguanidinium ions in which the guanidinium moiety is orthogonal to the benzene ring. This increase was attributed to the through-resonance between cationic center and para –R groups which operates through the
hyperconjugation between the benzene -electron system and the side chain. This mechanism was supported by NBO analyses.
Molecular Dynamics by Mathematica
Yuri Yamada, Yosuke Kataoka
Received: February 23, 2015    PDF   Abstract
Molecular dynamics (MD) program for Lennard-Jones system is developed using Mathematica. Periodic boundary conditions and minimum image convention are adopted on cubic cell. Microcanonical or canonical ensemble MD simulation is available. Thermodynamic properties, particle trajectory, system configuration, velocity autocorrelation function, mean square displacement, and self-diffusion coefficient are calculated.

Truss Structural Analysis by using Hybrid-type Penalty Method
Kota Abe, Norio Takeuchi
Received: March 5, 2015    PDF   Abstract
In this paper, the truss element of hybrid-type penalty method is developed.As displacement field, it is assumed that an independent linear displacement field in each element.This model hasa two degree of freedom calledstrain and rigid displacement in element center of gravity.The incidental conditions on the continuity of displacement areconsidered using a penalty function.The solution obtained by this method is consistent with the exact solution.This element is useful when used in combination with the plane or solid element.In addition, the way to eliminate an inner point is shown using a pin element only with the degree of freedom of therigid displacements.According to this method, it becomes the data structure that is equal to normal displacement method.

Earthquake Resistance Analysis of RC Structures byThree Dimensional Frame Model
Yohei Hodoshima, YousukeKomeichi, Kizuku Kimura, NagayukiYoshida
Received: March 6, 2015    PDF   Abstract
This study proposes a simple elasto-plastic analysis for the dynamic earthquake resistance diagnosis. The reduced layer model is very effective to get the total judgment quickly. The basic data for a building is obtained by microtremor observation together withits plan and measurement. The numerical results are certificated by the analysis based on the three dimensional frame model and the observationdata.
Tomotaka Yanagawa, Syuhei Matsushita, Nagayuki Yoshida
Received: March 6, 2015    PDF   Abstract
When we calculate the earthquake response of the building, the effect of Dynamic Soil-Structure Interaction is considered. Generally the finite element method (FEM) is used to analyze the dynamic behavior of the soil. This method is well-known to be effective in dealing with the nonlinear behavior. The analytical domain of the FEM has to be closed with the boundaries. But the dissipated wave is propagated over the boundaries and not reflected. Therefore some numerical technique is required to realize the open boundary. The advection equation can decompose the wave of the field into the incoming wave and the out-going one. This property enablesus to make the open boundary processing for the FEM analysis. The CIP(Constrained Interpolation Profile Scheme) method is a typical procedure with high precision for the advection equation. This paper investigates the basic characteristics of the CIP method for the transmission of the out-going wave against the three dimensional elastic field.
Dynamic Seismic Diagnosis Based on the Microtremor Observation
Taiju Hamasaki, Masahito Koinuma, Nagayuki Yoshida
Received: March 8, 2015    PDF   Abstract
In recent years, concern about seismic performance of buildings has beenincreasing in Japan. However, it is animportantsocial problem that there area lot of buildingswithoutsufficient earthquake resistance which were designed by old seismic standards. To solve this problem, somelow-priced and simple technique that can estimate the structural characteristicsof the building and obtain the basic data of seismic diagnosis has to beestablished. This researchpresents the new method to obtainthe basicinformation of seismic diagnosis by measuringthe dynamic behavior of buildingswithmicrotremor observational devices. Genetic algorism is used to identifythe structural property asan optimized method.
Open Boundary Processing for the Two Dimensional FEM Domain by CIP Method
Yutaka Sasaki, Tomotaka Yanagawa, Syuhei Matsushita, Nagayuki Yoshida
Received: March 9, 2015    PDF   Abstract
When we analyze wave propagation, we have to model the ground as if it is extended infinitely in the limited analyticalregion. Now we try to make an infinite ground model by FEM and CIP combinedmethod. CIP method is usually used to analyze sound, noise and electromagnetic field.In this research, we proposethe wave transmitting boundary by CIP method attached tothe 2-dimensional FEM domain.
On the Frictional Contact in Shear Simulation of Particles by DEM
Tomo hiro Itadani, Yasushi Onishi, Nagayuki Yoshida
Received: March 9, 2015    PDF   Abstract
In the Distinct Element Method (DEM), Friction is introduced in the tangential direction between the two particles. The way of its modeling could greatly influence on the analytical result. Therefore the ordinal calculation scheme have to be reconsidered in the tangential direction of the contact surface. In this paper, the numerical procedure taking account of the stick-slip phenomenon is introduced to deal with the friction among particles more precisely. The analytical result shows that smoothness of force and displacement relation can be improved. Furthermore it is confirmed that the random size on particles is relatively more stable than the uniform size.
Phase Equilibriaof a Lennard-Jones System Obtained through Constant-Pressure Molecular Dynamics Simulations
Yuri Yamada, Yosuke Kataoka
Received: March 9, 2015    PDF   Abstract
Constant-pressure molecular dynamics simulations (NpH-MD) are performed to obtain phase equilibriaofaLennard-Jones (LJ) system.As we have already reported, an elongated cuboidunit cell containing a fcc crystal and a vacuum/liquid domainprovidestwo-phase equilibria by NpH-MD. In this paper, we report the present situation of investigation about the relaxation process in the low pressure and the orientation of the crystal phase in the initial configuration.
max+: A Learning Tool for IT educationusing LTI

Soichiro Fujii
Received: March 10, 2015    PDF   Abstract
I have developed a learning tool for programming named “max+”. It has been developed as a Web Application and can connect to various LMSs using IMS Learning Tools Interoperability (LTI). It provides two kinds of quiz for learning programming. One of those is multiple-choice questions to check basic topics. The other is questions which require to submit source codes. max+ verifies those automatically and returns results immediately.In this paperI showfunctions of max+, its architecture, and how to set up awhole system onour servers.