• Interaction and multiscale mechanics
• /
• v.1 no.2
• /
• pp.303-315
• /
• 2008

In this paper, thermodynamical properties of crystalline silicon under strain are calculated using classical molecular dynamics (MD) simulations based on the Tersoff interatomic potential. The Helmholtz free energy of the silicon crystal under strain is calculated by using the ensemble method developed by Frenkel and Ladd (1984). To account for quantum corrections under strain in the classical MD simulations, we propose an approach where the quantum corrections to the internal energy and the Helmholtz free energy are obtained by using the corresponding energy deviation between the classical and quantum harmonic oscillators. We calculate the variation of thermodynamic properties with temperature and strain and compare them with results obtained by using the quasi-harmonic model in the reciprocal space.

• Journal of the Korean Chemical Society
• /
• v.15 no.6
• /
• pp.285-293
• /
• 1971

The statistical thermodynamical properties of heavy water are calculated according to the transient state theory of significant liquid structure. The calculated values are shown to be in good agreement with the observed ones. The grand canonical ensemble partition function for the adsorbed phase of heavy water on graphite surface is derived using the theory. The adsorption isotherm, the surface pressure, the molar entropy and the molar internal energy for the adsorbed phase and then the molar heat of adsorption are calculated according to the derived partition function. The thermodynamic properties of the adsorbed water are also calculated and the results are compared with those of heavy water and discussed in view of the experimentally observed phenomena.

• Applied Science and Convergence Technology
• /
• v.25 no.6
• /
• pp.158-161
• /
• 2016

Debye temperature is an important thermodynamical factor in quantum dots (QDs); it can be used to determine the degree of homogeneity of a QD structure as well as to study the interdiffusion mechanism during growth. Direct estimation of the Debye temperature can be obtained using the Varshni relation. The Varshni relation is an empirical formula that can interpret the change of emission energy with temperature as a result of phonon interaction. On the other hand, phonons energy can be calculated using the Fan Expression. The Fan expression and Varshni relation are considered equivalent at a temperature higher than Debye temperature for InAs quantum dot. We investigated InAs quantum dot optically, the photoluminescence spectra and peak position dependency on temperature has been discussed. We applied a mathematical treatment using Fan expression, and the Varshni relation to obtain the Debye temperature and the phonon energy for InAs quantum dots sample. Debye temperature increase about double compared to bulk crystal. We concluded that the In/Ga interdiffusion during growth played a major role in altering the quantum dot thermodynamical parameters.

• Journal of the Korean Society for Precision Engineering
• /
• v.15 no.7
• /
• pp.129-138
• /
• 1998

The objective of this study is to demonstrate the ability of a computer simulation of microstructural evolution in hot forging of C-Mn steels. The development of microstructure is strongly dependent on process variables and metallurgical factors that affect time history of thermodynamical variables such as temperature, strain. and strain rate during deformation. Then finite element method is applied for the prediction of microstructural evolution, and it should be coupled with heat transfer analysis to consider the change of thermodynamical properties during forming process. In this study, Yada's recrystallization model and rigid-thermoviscoplastic finite element method are employed in order to analyze microstructural evolution during hot forging process. To show the validity and effectiveness of the proposed method, experiments are accomplished and the results of experiments are compared with those of simulations.

• Journal of the Korea Society for Simulation
• /
• v.4 no.1
• /
• pp.121-130
• /
• 1995

This paper deals with modeling and simulation of an industrial benzene-toluene-xylene plant. Because the fractionation unit of benzene-toluene-xylene plant has a narrow range of boiling point and doesn't have any sidecut and side reboiler, we employed boiling point estimation method in the modeling and simulation of the plant. Soave-Redlich-Kwong equation was used in the computation of thermodynamical properties. We solved resulting nonlinear equations by using Newton-Raphson method which is known to show fast convergence. Results of simulation showed good agreement with actual plant operation data.

• Journal of Mechanical Science and Technology
• /
• v.14 no.8
• /
• pp.830-835
• /
• 2000

The thermodynamical estimation of the interfacial reaction and the impact properties of $Nb/MoSi_2$ laminate composites containing SiC, $NbSi_2$ or $ZrO_2$ particles are investigated. Laminate composites, which comprise alternating layers of $MoSi_2$ with the particle and Nb foil, were fabricated by the hot press process. It is clearly found out that the interfacial reaction of $Nb/MoSi_2$ can be controlled by the addition of $ZrO_2$ particle to the $MoSi_2$ phase. The addition of $ZrO_2$ particle increases both the impact value and the sintered density of Nb/McSij, The suppression of the interfacial reaction is caused by the formation of $ZrSiO_2$ in $MoSi_2-ZrO_2$ matrix mixture.

• Proceedings of the Computational Structural Engineering Institute Conference
• /
• 2003.10a
• /
• pp.375-382
• /
• 2003

Porous media consist of physically and chemically different materials and have an extremely complicated behavior due to the different material properties of each of its constituents. In addition, the internal structure of porous media has generally a complex geometry that makes the description of its mechanical behavior quite complex. Thus, in order to describe and clarify the deformation behavior of porous media, constitutive models for deformation of porous media coupling several effects such as flow of fluids of thermodynamical change need to be developed in frame of Arbitrary Lagrangian Eulerian (ALE) description. The aim of ALE formulations is to maximize the advantages of Lagrangian and Eulerian methods, and to minimize the disadvantages. Therefore, this method is appropriate for the analysis of porous media that are considered for the behavior of solids and fluids. First of all, governing equations for saturated porous media based on ALE description are derived. Then, weak forms of these equations are obtained in order to implement numerical method using finite element method. Finally, Petrov-Galerkin method Is applied to develop finite element formulation.

• YAKHAK HOEJI
• /
• v.27 no.1
• /
• pp.11-19
• /
• 1983

Rifampicin-arginine complex was prepared to increase the solubility and dissolution rate of rifampicin. Solvation method was applied to make the complex and its formation was identified by the solubility method, powder x-ray diffractometry, differential thermal analysis and spectroscopic determination. The complex was formed in the molar ratio of 1 : 1 which was proved by the slope ratio method and continuous variation method. The complex was a non-crystalline form determined by the x-ray powder diffractometric analysis. The solubility of complex in water was significantly higher than that of rifampicin itself. The stability constant and thermodynamical properties of the complex were determined to investigate the solubilization phenomena. The thermodynamic data showed that the complexation between rifampicin and arginine was an exothermic and spontaneous reaction. Simulated absorption studies carried out through the artificial lipid barrier in artificial gastric and intestinal juices. The results showed that the complex had an enhanced absorption rate of rifampicin nearly twice compared with that of rifampicin itself.

• Bulletin of the Korean Chemical Society
• /
• v.16 no.9
• /
• pp.873-885
• /
• 1995

The local structural and thermodynamical properties of blends A-B/H of a diblock copolymer A-B and a homopolymer H are studied using the polymer reference interaction site model (RISM) integral equation theory with the mean-spherical approximation closure. The random phase approximation (RPA)-like static scattering function is derived and the interaction parameter is obtained to investigate the phase transition behaviors in A-B/H blends effectively. The dependences of the microscopic interaction parameter and the macrophase-microphase separation on temperature, molecular weight, block composition and segment size ratio of the diblock copolymer, density, and concentration of the added homopolymer, are investigated numerically within the framework of Gaussian chain statistics. The numerical calculations of site-site interchain pair correlation functions are performed to see the local structures for the model blends. The calculated phase diagrams for A-B/H blends from the polymer RISM theory are compared with results by the RPA model and transmission electron microscopy (TEM). Our extended formal version shows the different feature from RPA in the microscopic phase separation behavior, but shows the consistency with TEM qualitatively. Scaling relationships of scattering peak, interaction parameter, and temperature at the microphase separation are obtained for the molecular weight of diblock copolymer. They are compared with the recent data by small-angle neutron scattering measurements.