• Korean Journal of Air-Conditioning and Refrigeration Engineering
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• v.19 no.12
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• pp.883-888
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• 2007

As a starting point of investigating what molecular dynamic simulations can reveal about the nature of atomic level of heating and cooling process, argon described by the LJ potential is considered. Stepwise heating and cooling of constant rates are simulated in the NPT (constant number, pressure and temperature) ensemble. Hysteresis is found due to the superheating and supercooling. Drastic change of volume and energy is involved with phase change, but the melting point can not be obtained by simply observing the changes of these quantities. Since liquid and solid phases can co-exist at the same temperature, Gibbs free energy should be calculated to find the temperature where the Gibbs free energy of liquid is equal to that of the solid since the equilibrium state is the state of minimum Gibbs free energy. The obtained melting temperature, $T^*=0.685$, is close to that of the experiment with only 2% error.

• Journal of the Korean Society for Marine Environment & Energy
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• v.16 no.4
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• pp.255-262
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• 2013

The boltzmann equation is based on the particle distribution function while the Navire-Stokes equation based on the continuum theory. In order to simulate free surface flow, this paper used the Lattice Boltzmann Method of which is the discretized form. The detail study on the characteristics of the Lattice Boltzmann Method for the free surface simulation was investigated. The developed code was validated with the traditional dam breaking problem by tracking the front position of the water. A basic roles of density functions in the Lattice Boltzmann Method is discussed. To have an engineering applications, the simulation is also conducted the free surface behavior with an arbitrary wall geometry.

• ETRI Journal
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• v.44 no.6
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• pp.885-902
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• 2022

The mmWave cell-free massive MIMO (CFmMIMO), combining the advantages of wide bandwidth in the mmWave frequency band and the high- and uniform-spectral efficiency of CFmMIMO, has recently emerged as one of the enabling technologies for 6G. In this paper, we propose a novel framework for energy-efficient mmWave CFmMIMO systems that uses low-resolution digital-analog converters (DACs) and phase shifters (PSs) to introduce lowcomplexity hybrid precoding. Additionally, we propose a heuristic pilot allocation scheme that makes the best effort to slash some interference from copilot users. The simulation results show that the proposed hybrid precoding and pilot allocation scheme outperforms the existing schemes. Furthermore, we reveal the relationship between the energy and spectral efficiencies for the proposed mmWave CFmMIMO system by modeling the whole network power consumption and observe that the introduction of low-resolution DACs and PSs is effective in increasing the energy efficiency by compromising the spectral efficiency and the network power consumption.

• Transactions of the Korean hydrogen and new energy society
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• v.26 no.5
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• pp.445-452
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• 2015

A tubular packed bed reactor for the steam-$CO_2$ combined reforming of natural gas to produce the synthesis gas of a target $H_2/CO$ ratio 2.0 was simulated. The effects of the reactor dimension, the feed gas composition, and the gas feeding temperature upon the possibility of coke formation across the catalyst bed were investigated. For this purpose, 2-dimensional heterogeneous reactor model was used to determine the local gas concentrations and temperatures over the catalyst bed. The thermodynamic potential distribution of coke formation was determined by comparing the extent of reaction with the equilibrium constant given by the reaction, $CH_4+2CO{\Leftrightarrow}3C+2H_2O$. The simulation showed that catalysts packed in the central region nearer the entrance of the reactor were more prone to coking because of the regional characteristics of lower temperature, lower concentration of $H_2O$, and higher concentration of CO. With the higher feeding temperature, the feed gas composition of the increased $H_2O$ and correspondingly decreased $CO_2$, or the decrease in the reactor diameter, the volume fraction of the catalyst bed subsequent to coking could be diminished. Throughout the simulation, reactor dimension and reaction condition for coking-free operation were suggested.

• Ocean Systems Engineering
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• v.2 no.2
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• pp.147-158
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• 2012

A time-domain simulation of a land-based Oscillating Water Column (OWC) with various irregular waves as a form of PM spectrum is performed by using a two-dimensional fully nonlinear numerical wave tank (NWT) based on the potential theory, mixed Eulerian-Lagrangian (MEL) approach, and boundary element method. The nonlinear free-surface condition inside the OWC chamber was specially devised to describe both the pneumatic effect of the time-varying pressure and the viscous energy loss due to water column motions. The quadratic models for pneumatic pressure and viscous loss are applied to the air and free surface inside the chamber, and their numerical results are compared with those with equivalent linear ones. Various wave spectra are applied to the OWC system to predict the efficiency of wave-energy take-off for various wave conditions. The cases of regular and irregular waves are also compared.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.32-38
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• 2017

Prion is a group of the proteins known for its infection mechanisms of Creutzfeldt-Jakob disease (CJD) and other diseases. Solved structures and proven biological roles of fungal prions add tremendous potential to conducting computational simulations. Our research focuses on the binding dynamics of HET-s(218-289), one of the heterokaryon fungal prion originated from Podospora anserina, by calculating the binding free energy using umbrella sampling at 300 K. The binding free energy calculated was $-54.5kcal\;mol^{-1}$, relatively similar to the binding energy of other amyloid fibrils. The simulation result suggests the thermodynamic properties of ${\beta}$-solenoid of HET-s prion and its similarity in dissociation pathways compared to amyloids.

• Smart Structures and Systems
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• v.30 no.3
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• pp.221-237
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• 2022

This paper is concerned with nonlinear modeling and efficient numerical simulation of electrostrictive materials and structures. Two types of such materials are considered: relaxor ferroelectric ceramics and electrostrictive polymers. For ceramics, a geometrically linear formulation is developed, whereas polymers are studied in a geometrically nonlinear regime. In the paper, we focus on constitutive modeling first. For the reversible constitutive response under consideration, we introduce the augmented Helmholtz free energy, which is composed of a purely elastic part, a dielectric part and an augmentation term. For the elastic part, we involve an additive decomposition of the strain tensor into an elastic strain and an electrostrictive eigenstrain, which depends on the polarization of the material. In the geometrically nonlinear case, a corresponding multiplicative decomposition of the deformation gradient tensor replaces the additive strain decomposition used in the geometrically linear formulation. For the dielectric part, we first introduce the internal energy, to which a Legendre transformation is applied to compute the free energy. The augmentation term accounts for the contribution from vacuum to the energy. In our formulation, the augmented free energy depends not only on the strain and the electric field, but also on the polarization and an internal polarization; the latter two are internal variables. With the constitutive framework established, a Finite Element implementation is briefly discussed. We use high-order elements for the discretization of the independent variables, which include also the internal variables and, in case the material is assumed incompressible, the hydrostatic pressure, which is introduced as a Lagrange multiplier. The elements are implemented in the open source code Netgen/NGSolve. Finally, example problems are solved for both, relaxor ferroelectric ceramics and electrostrictive polymers. We focus on thin plate-type structures to show the efficiency of the numerical scheme and its applicability to thin electrostrictive structures.

• Bulletin of the Korean Chemical Society
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• v.33 no.12
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• pp.3941-3942
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• 2012

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.848-854
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• 2012

We have studied the oligomerization of a fibril-forming segment of ${\alpha}$-Synulcein using a replica exchange molecular dynamics (REMD) simulation. The simulation was performed with trimers and tetramers of a 12 amino acid residue stretch (residues 71-82) of ${\alpha}$-Synulcein. From extensive REMD simulations, we observed the spontaneous formation of both trimer and tetramer, demonstrating the self-aggregating and fibril-forming properties of the peptides. Secondary structure profile and clustering analysis illustrated that antiparallel ${\beta}$-sheet structures are major species corresponding to the global free energy minimum. As the size of the oligomer increases from a dimer to a tetramer, conformational stability is increased. We examined the evolution of simple order parameters and their free energy profiles to identify the process of aggregation. It was found that the degree of aggregation increased as time passed. Tetramer formation was slower than trimer formation and a transition in order parameters was observed, indicating the full development of tetramer conformation which is more stable than that of the trimer. The shape of free energy surface and change of order parameter distributions indicate that the oligomer formation follows a dock-and-lock process.

• Macromolecular Research
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• v.14 no.2
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• pp.155-165
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• 2006

The present article describes the experimental and theoretical observations on the formation of holographic, polymer-dispersed, liquid crystals and electrically switchable, photonic crystals. A phase diagram of the starting mixture of nematic liquid crystal and photo-reactive triacrylate monomer was established by means of differential scanning calorimetry (DSC) and cloud point measurement. Photolithographic patterns were imprinted on the starting mixture of LC/triacrylate via multi-beam interference. A similar study was extended to a dendrimer/photocurative mixture as well as to a single component system (tetra-acrylate). Theoretical modeling and numerical simulation were carried out based on the combination of Flory-Huggins free energy of mixing and Maier-Saupe free energy of nematic ordering. The combined free energy densities were incorporated into the time-dependent Ginzburg-Landau (Model C) equations coupled with the photopolymerization rate equation to elucidate the spatio-temporal structure growth. The 2-D photonic structures thus simulated were consistent with the experimental observations. Furthermore, 3-D simulation was performed to guide the fabrication of assorted photonic crystals under various beam-geometries. Electro-optical performance such as diffraction efficiency was evaluated during the pattern photopolymerization process and also as a function of driving voltage.