• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3527-3531
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• 2014

In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases ($H_2$, $N_2$, $O_2$, and $Cl_2$) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux auto-correlation functions overestimate the experimental data except $H_2$.

• Bulletin of the Korean Chemical Society
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• v.18 no.5
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• pp.478-484
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• 1997

In a recent paper[Bull. Kor. Chem. Soc. 17, 735 (1996)] we reported results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the dynamic properties of liquid n-alkanes using the same models. The agreement of two self-diffusion coefficients of liquid n-alkanes calculated from the mean square displacements (MSD) via the Einstein equation and the velocity auto-correlation (VAC) functions via the Green-Kubo relation is excellent. The viscosities of n-butane to n-nonane calculated from the stress auto-correlation (SAC) functions and the thermal conductivities of n-pentane to n-decane calculated from the heat-flux auto-correlation (HFAC) functions via the Green-Kubo relations are smaller than the experimental values by approximately a factor of 2 and 4, respectively.

• 전자공학회논문지 IE
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• v.44 no.4
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• pp.41-47
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• 2007

In this paper, the performance of simulation model in mobile to mobile Rayleigh and Rician fading channel is analyzed and simulation results are compared. The auto-correlation and cross-correlation functions of Rayleigh fading channels not only based on received signals of Clarke's fading model and but also based on received signals of phase shifted Clarke's fading model are derived and their simulation results are found. The two models are also applied to mobile to mobile Rician fading channel models and their numerical results of auto-correlation functions of complex envelop received signals shows the statistical properties match the theoretical values very well and rapidly converge with the small number such as N=8.

• Bulletin of the Korean Chemical Society
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• v.34 no.10
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• pp.2931-2936
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• 2013

This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe) at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones (LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and the heat-flux auto-correlation (HFAC) functions to estimate the viscosities (${\eta}$) and thermal conductivities (${\lambda}$) of noble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results for transport properties (D, ${\eta}$, and ${\lambda}$) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulations are in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radial distribution functions, mean square displacements, and velocity auto-correlation functions of noble gases are remarkably different from those of liquid argon at 94.4 K and 1.374 $g/cm^3$.

• Bulletin of the Korean Chemical Society
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• v.20 no.8
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• pp.897-904
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• 1999

We have presented the thermodynamic, structural and dynamic properties of liquid pentane isomers - normal pentane, isopentane, and neopentane - using an expanded collapsed atomic model. The thermodynamic properties show that the intermolecular interactions become weaker as the molecular shape becomes more nearly spherical and the surface area decreases with branching. The structural properties are well predicted from the site-site radial, the average end-to-end distance, and the root-mean-squared radius of gyration distribution func-tions. The dynamic properties are obtained from the time correlation functions - the mean square displacement (MSD), the velocity auto-correlation (VAC), the cosine (CAC), the stress (SAC), the pressure (PAC), and the heat flux auto-correlation (HFAC) functions - of liquid pentane isomers. Two self-diffusion coefficients of liquid pentane isomers calculated from the MSD's via the Einstein equation and the VAC's via the Green-Kubo relation show the same trend but do not coincide with the branching effect on self-diffusion. The rotational re-laxation time of liquid pentane isomers obtained from the CAC's decreases monotonously as branching increases. Two kinds of viscosities of liquid pentane isomers calculated from the SAC and PAC functions via the Green-Kubo relation have the same trend compared with the experimental results. The thermal conductivity calculated from the HFAC increases as branching increases.

• Proceedings of the Korean Society of Tribologists and Lubrication Engineers Conference
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• 2002.10b
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• pp.259-260
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• 2002

In this paper, electrical discharge machined (EDM) surfaces machined with various machining parameters are characterized and simulated. Three-dimensional surface topography of EDM surfaces are measured by a stylus instrument. Surface topography is characterized with auto-correlation coefficient and height probability density functions. Then, EDM surfaces are modeled and computer-simulated by using the non-causal 2-D auto-regressive model. Simulation results show that EDM surfaces are characterized well by a few parameters.

• Journal of Soil and Groundwater Environment
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• v.16 no.2
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• pp.30-40
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• 2011

In this study, we compared the analysis results before and after the detrending for the data. According to the comparison results, correlation functions were not much changed while autocorrelation and spectral density functions were largely varied. Especially, time series data with a long-term variation trend showed a distinctive difference. This study demonstrated a usefulness of the detrending for a further analysis.

• Bulletin of the Korean Chemical Society
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• v.28 no.8
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• pp.1371-1374
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• 2007

The velocity auto-correlation (VAC) function of liquid argon in the Green-Kubo formula decays quickly within 5 ps to give a well-defined diffusion coefficient because the velocity is the property of each individual particle, whereas the stress (SAC) and heat-flux auto-correlation (HFAC) functions for shear viscosity and thermal conductivity have non-decaying, long-time tails because the stress and heat-flux appear as system properties. This problem can be overcome through N (number of particles)-fold improvement in the statistical accuracy, by considering the stress and the heat-flux of the system as properties of each particle and by deriving new Green-Kubo formulas for shear viscosity and thermal conductivity. The results obtained for the transport coefficients of liquid argon obtained are discussed.

• Structural Monitoring and Maintenance
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• v.9 no.2
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• pp.157-177
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• 2022

In this paper, an innovative finite element updating method is presented based on the variation wavelet transform coefficients of Auto/cross-correlations function (WTCF). The Quasi-linear sensitivity of the wavelet coefficients of the WTCF concerning the structural parameters is evaluated based on incomplete measured structural responses. The proposed algorithm is used to estimate the structural parameters of truss and plate models. By the solution of the sensitivity equation through the least-squares method, the finite element model of the structure is updated for estimation of the location and severity of structural damages simultaneously. Several damage scenarios have been considered for the studied structure. The parameter estimation results prove the high accuracy of the method considering measurement and mass modeling errors.

• Structural Engineering and Mechanics
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• v.20 no.4
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• pp.477-493
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• 2005

In case of Mindlin plate, not only the bending deformation but also the shear behavior is allowed. While the bending and shear stiffness are given in the same order in terms of elastic modulus, they are in different order in case of plate thickness. Accordingly, bending and shear contributions have to be dealt with independently if the stochastic finite element analysis is performed on the Mindlin plate taking into account of the uncertain plate thickness. In this study, a formulation is suggested to give the response variability of Mindlin plate taking into account of the uncertainties in elastic modulus as well as in the thickness of plate, a geometrical parameter, and their correlation. The cubic function of thickness and the correlation between elastic modulus and thickness are incorporated into the formulation by means of the modified auto- and cross-correlation functions, which are constructed based on the general formula for n-th joint moment of random variables. To demonstrate the adequacy of the proposed formulation, a plate with various boundary conditions is taken as an example and the results are compared with those obtained by means of classical Monte Carlo simulation.