• Advances in nano research
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• v.16 no.3
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• pp.289-301
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• 2024

In this work, an analytical model employing a new higher-order shear deformation beam theory is utilized to investigate the bending behavior of axially randomly oriented functionally graded carbon nanotubes reinforced composite nanobeams. A modified continuum nonlocal strain gradient theory is employed to incorporate both microstructural effects and geometric nano-scale length scales. The extended rule of mixture, along with molecular dynamics simulations, is used to assess the equivalent mechanical properties of functionally graded carbon nanotubes reinforced composite (FG-CNTRC) beams. Carbon nanotube reinforcements are randomly distributed axially along the length of the beam. The equilibrium equations, accompanied by nonclassical boundary conditions, are formulated, and Navier's procedure is used to solve the resulting differential equation, yielding the response of the nanobeam under various mechanical loadings, including uniform, linear, and sinusoidal loads. Numerical analysis is conducted to examine the influence of inhomogeneity parameters, geometric parameters, types of loading, as well as nonlocal and length scale parameters on the deflections and stresses of axially functionally graded carbon nanotubes reinforced composite (AFG CNTRC) nanobeams. The results indicate that, in contrast to the nonlocal parameter, the beam stiffness is increased by both the CNTs volume fraction and the length-scale parameter. The presented model is applicable for designing and analyzing microelectromechanical systems (MEMS) and nanoelectromechanical systems (NEMS) constructed from carbon nanotubes reinforced composite nanobeams.

• Korean Chemical Engineering Research
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• v.57 no.4
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• pp.475-483
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• 2019

Special chemical warfare agents are lethal gases that attack the human respiratory system. One of such gases are blood agents that react with the irons present in the electron transfer system of the human body. This reaction stops internal respiration and eventually causes death. The molecular sizes of these agents are smaller than the pores of an activated carbon, making chemical adsorption the only alternative method for removing them. In this study, we carried out a Computational Fluid Dynamics simulation by passing a blood agent: cyanogen chloride gas through an SG-1 gas mask canister developed by SG Safety Corporation. The adsorption bed consisted of a Silver-Zinc-Molybdenum-Triethylenediamine activated carbon impregnated with copper, silver, zinc and molybdenum ions. The kinetic analysis of the chemical adsorption was performed in accordance with the test procedure for the gas mask canister and was validated by the kinetic data obtained from experimental results. We predicted the dynamic behaviors of the main variables such as the pressure drop inside the canister and the amount of gas adsorbed by chemisorption. By using a granular packed bed instead of the Ergun equation that is used to model porous materials in Computational Fluid Dynamics, applicable results of the activated carbon were obtained. Dynamic simulations and flow analyses of the chemical adsorption with varying gas flow rates were also executed.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.25 no.4
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• pp.315-321
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• 2012

In this study, a sequential multiscale homogenization method to characterize the effective thermal conductivity of nano particulate polymer nanocomposites is proposed through a molecular dynamics(MD) simulations and a finite element-based homogenization method. The thermal conductivity of the nanocomposites embedding different-sized nanoparticles at a fixed volume fraction of 5.8% are obtained from MD simulations. Due to the Kapitza thermal resistance, the thermal conductivity of the nanocomposites decreases as the size of the embedded nanoparticle decreases. In order to describe the nanoparticle size effect using the homogenization method with accuracy, the Kapitza interface in which the temperature discontinuity condition appears and the effective interphase zone formed by highly densified matrix polymer are modeled as independent phases that constitutes the nanocomposites microstructure, thus, the overall nanocomposites domain is modeled as a four-phase structure consists of the nanoparticle, Kapitza interface, effective interphase, and polymer matrix. The thermal conductivity of the effective interphase is inversely predicted from the thermal conductivity of the nanocomposites through the multiscale homogenization method, then, exponentially fitted to a function of the particle radius. Using the multiscale homogenization method, the thermal conductivities of the nanocomposites at various particle radii and volume fractions are obtained, and parametric studies are conducted to examine the effect of the effective interphase on the overall thermal conductivity of the nanocomposites.

• Journal of Ginseng Research
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• v.44 no.2
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• pp.258-266
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• 2020

Background: Oxidative stress-induced cardiomyocytes apoptosis is a key pathological process in ischemic heart disease. Glutathione reductase (GR) reduces glutathione disulfide to glutathione (GSH) to alleviate oxidative stress. Ginsenoside Rb1 (GRb1) prevents the apoptosis of cardiomyocytes; however, the role of GR in this process is unclear. Therefore, the effects of GRb1 on GR were investigated in this study. Methods: The antiapoptotic effects of GRb1 were evaluated in H9C2 cells by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide, annexin V/propidium iodide staining, and Western blotting. The antioxidative effects were measured by a reactive oxygen species assay, and GSH levels and GR activity were examined in the presence and absence of the GR inhibitor 1,3-bis-(2-chloroethyl)-1-nitrosourea. Molecular docking and molecular dynamics simulations were used to investigate the binding of GRb1 to GR. The direct influence of GRb1 on GR was confirmed by recombinant human GR protein. Results: GRb1 pretreatment caused dose-dependent inhibition of tert-butyl hydroperoxide-induced cell apoptosis, at a level comparable to that of the positive control N-acetyl-L-cysteine. The binding energy between GRb1 and GR was positive (-6.426 kcal/mol), and the binding was stable. GRb1 significantl reduced reactive oxygen species production and increased GSH level and GR activity without altering GR protein expression in H9C2 cells. Moreover, GRb1 enhanced the recombinant human GR protein activity in vitro, with a half-maximal effective concentration of ≈2.317 μM. Conversely, 1,3-bis-(2-chloroethyl)-1-nitrosourea co-treatment significantly abolished the GRb1's apoptotic and antioxidative effects of GRb1 in H9C2 cells. Conclusion: GRb1 is a potential natural GR agonist that protects against oxidative stress-induced apoptosis of H9C2 cells.

• Membrane Journal
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• v.26 no.4
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• pp.239-252
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• 2016

Two-dimensional materials offer unique characteristics for membrane applications to water technology. With its atomic thickness, availability and stackability, graphene in particular is attracting attention in the research and industrial communities. Here, we present a brief overview of the recent research activities in this rising topic with bringing two membrane architecture into focus. Pristine graphene in single- and polycrystallinity poses a unique diffusion barrier property for most of chemical species at broad ambient conditions. If well designed and controlled, physical and chemical perforation can turn this barrier layer to a thinnest feasible membrane that permits ultimate permeation at given pore sizes. For subcontinuum pores, both molecular dynamics simulations and experiments predict potential salt rejection to envisage a seawater desalination application. Another novel membrane architecture is a stack of individual layers of 2D materials. When graphene-based platelets are chemically modified and stacked, the interplanar spacing forms a narrow transport pathway capable of separation of solvated ions from pure water. Bearing unbeknownst permeance and selectivity, both membrane architecture - ultrathin porous graphene and stacked platelets - offer a promising prospect for new extraordinary membranes for water technology applications.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.27 no.3
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• pp.137-145
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• 2014

We present a design sensitivity analysis(DSA) method for multiscale problems based on bridging scale decomposition. In this paper, we utilize a bridging scale method for the coupled system analysis. Since the analysis of full MD systems requires huge amount of computational costs, a coupled system of MD-level and continuum-level simulation is usually preferred. The information exchange between the MD and continuum levels is taken place at the MD-continuum boundary. In the bridging scale method, a generalized Langevin equation(GLE) is introduced for the reduced MD system and the GLE force using a time history kernel is applied at the boundary atoms in the MD system. Therefore, we can separately analyze the MD and continuum level simulations, which can accelerate the computing process. Once the simulation of coupled problems is successful, the need for the DSA is naturally arising for the optimization of macro-scale design, where the macro scale performance of the system is maximized considering the micro scale effects. The finite difference sensitivity is impractical for the gradient based optimization of large scale problems due to the restriction of computing costs but the analytical sensitivity for the coupled system is always accurate. In this study, we derive the analytical design sensitivity to verify the accuracy and applicability to the design optimization of the coupled system.

• Bulletin of the Korean Chemical Society
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• v.7 no.5
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• pp.367-371
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• 1986

Dynamic and equilibrium properties of n-alkane chains immersed in solvent molecules have been investigated by a molecular dynamics method. The n-alkane chain is assumed to be a chain of elements (CH$_2$) interconnected by bonds having a fixed bond length and bond angle, but each bond of the chain is allowed to execute hindered internal rotation. We studied the effect of the number of the chain elements (N$_c$ = 10, 15 and 20) on the equilibrium properties of the system, e.g., the pair correlation functions between a chain element and solvent molecules, g$_{cs}$(r), and between the chain elements, g$_{cc}$(r), and the configurational properties such as the mean-square end-to-end distance < R$^2$ >, the mean-square radius of gyration < S$^2$ >, and the eigenvalues of the moment-of-inertia tensor < S$_i^2$ > / < S$^2$ > (i = 1, 2 and 3). We also studied the dynamic properties of the system, e.g., the autocorrelation function C(A;t) where A = R$^2$(t), = S$^2$(t), or = ${\vec{V}}(t)({\vec{V}}$ = velocity of the center of mass), and the diffusion coefficient D. The g$_{cs}$(r)'s are almost equal irrespective of the change of Nc while g$_{cc}$(r) becomes larger as N$_c$ increases; The MD computed configurational properties < R$^2$2 > and < S$^2$ > were found to be a little different from the values calculated from the statistical equations of < R$^2$ > and < S$^2$ >, it may be due to the fact that our model for the MD simulations includes a long-range volume effect. From the < S$_i^2$ > / < S$^2$ >, it is found that the chain molecule has a nearly spherical shape irrespective of the variation of N$_c$. For the dynamic properties we found that the C(R$^2$;t) and C(S$^2$;t) of lower N$_c$ decay faster than those of higher N$_c$, while the C($\vec V$;t) of the center of mass in the chain is weakly dependent on the N$_c$. The center of mass diffusion coefficient D$_c$ decreases as N$_c$ increases while the end point diffusion coefficient D$_e$ is nearly equal irrespective of the change of N$_c$.