• Tribology and Lubricants
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• v.39 no.6
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• pp.273-277
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• 2023

This paper presents a molecular dynamics simulation-based numerical investigation of the influence of surface energy on water lubrication. Models composed of a crystalline substrate, half cylindrical tip, and cluster of water molecules are prepared for a tribological-characteristic evaluation. To determine the effect of surface energy on lubrication, the surface energy between the substrate and water molecules as well as that between the tip and water molecules are controlled by changing the interatomic potential parameters. Simulations are conducted to investigate the indentation and sliding processes. Three different normal forces are applied to the system by controlling the indentation depth to examine the influence of normal force on the lubrication of the system. The simulation results reveal that the solid surface's surface energy and normal force significantly affect the behavior of the water molecules and lubrication characteristics. The lubrication characteristics of the water molecules deteriorate with the increasing magnitude of the normal force. At a low surface energy, the water molecules are readily squeezed out of the interface under a load, thus increasing the frictional force. Contrarily, a moderate surface energy prevents expulsion of the water molecules due to squeezing, resulting in a low frictional force. At a high surface energy, although squeezing of the water molecules is restricted, similar to the case of moderate surface energy, dragging occurs at the soil surface-water molecule interface, and the frictional force increases.

• International Journal of Industrial Entomology and Biomaterials
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• v.30 no.1
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• pp.1-5
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• 2015

Understanding the interactions between fibroin and sericin is crucial in solving the mechanism of silk spinning. In this study, various commercially available dyes were used to monitor the interface between fibroin and sericin during the gelation of fibroin. The phase separation between fibroin and sericin could be observed by the addition of azo dyes over a certain molecular weight. Furthermore, the addition of the dyes to the sericin layer showed vivid phase separation over addition to the fibroin layer.

• Proceedings of the Korean Society of Machine Tool Engineers Conference
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• 1998.10a
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• pp.97.1-100
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• 1998

We studied on the ultra thin L- $\alpha$ -DLPC by LB method. The $\pi$ -A isotherm of the L- e -DLPC was measured at the air-water interface varying with the compressing speed and amounts of solutions for spreading. The molecular arrangement of deposited films were evaluated by measuring the absorption with the UV spectrometer. And we made structures of metal(Au)/L- $\alpha$ -DLPC/Metal(Au) and examined electron through L- $\alpha$ -DLPC LB films by means of current-voltage(I- V) measurement

• Journal of the Korean Chemical Society
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• v.40 no.1
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• pp.1-10
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• 1996

Gibbs' adsorption isotherms are studied to assay the structural effects of ethylene oxide (EO) and propylene oxide (PO) moieties on the molecular area and the interfacial tension behavior of molecules at the interface. Several industrial alcohols and isomerically pure alcohols, which have a general stucture of C4H9O(EO)m(PO)nH, are examined for their cosurfactant properties. They are high molecular weight alcohols and more surface active than the cosurfactants usually used. Results show that the number and the sequence of EO and PO units significantly affect the molecular areas and the interfacial tension (IFT) behavior of these molecules at the water/oil interface. The following conclusions are drawn from the result: 1) PO is more efficient in lowering the IFT and less effective in adsorption than EO. 2) For molecules having the same molecular weight but different structures, smaller molecules are more efficient in lowering the IFT. 3) When more EO, PO, or both units are added to the same hydrophobe, the molecule become bigger and more efficient in lowering the IFT.

• Composites Research
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• v.30 no.4
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• pp.247-253
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• 2017

In this study, the mechanical behavior and interface properties of boron nitride nanotube-poly(methyl methacrylate) nanocomposites are predicted using the molecular dynamics simulations and the double inclusion model. After modeling nanocomposite unit cell embedding single-walled nanotube and polymer, the stiffness matrix is determined from uniaxial tension and shear tests. Through the orientation average of the transversely isotropic stiffness matrix, the effective isotropic elastic constants of randomly dispersed microstructure of nanocomposites. Compared with the double inclusion model solution with a perfect interfacial condition, it is found that the interface between boron nitride nanotube and polymer matrix is weak in nature. To characterize the interphase surrounding the nanotube, the two step domain decomposition method incorporating a linear spring model at the interface is adopted. As a result, various combinations of the interfacial compliance and the interphase elastic constants are successfully determined from an inverse analysis.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.553-553
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• 2012

The artificial shells of hard inorganic nanocomposites on individual cells would protect the cells physically and chemically, and control cell division. These emerging properties could be combined with cell-surface functionalizations for applications to cell-based sensors and assays as well as for fundamental studies on single-cell biology. In this work, individual Chlorella cells were encapsulated within a silica/titania nanocomposite shell in a biocompatible fashion that utilized a designed peptide, RKKRKKRKKRKKDDDDDDDD, as a catalytic template for formation of both $SiO_2$ and $TiO_2$ on the cell surface. The cell viability was maintained, and the division of the encapsulated Chlorella cells was controlled. The cell viability was enhanced compared with the $TiO_2$-shell formation. In addition, the incorporation of $TiO_2$ to the shell made it possible to anchor the ligands of interest to the shell via catechol chemistry. All in all, the combination of biological $SiO_2$ and abiolgical $TiO_2$ for the shell formation gave more tunability of the artificial shells compared with the $SiO_2$ or $TiO_2$ shells only.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.202-202
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• 2011

The research of 3-dimensional (3-D) scaffold for tissue engineering has been widely investigated as the importance of the 3-D scaffold increased. 3-D scaffold is needed to support for cells to proliferate and maintain their biological functions. Furthermore, its architecture defines the shape of the new bone and cartilage growth. Polycaprolactone (PCL) has been one of the most promising materials for fabricating 3-D scaffold owing to its excellent mechanical property and biocompatibility. However, there are practical problems for using it, in vitro and in vivo; extracellular matrix components and nutrients cannot penetrate into the inner space of scaffold, due to its hydrophobic property, and thus cell seeding and attachment onto the inner surface remain as a challenge. Thus, the surface modification strategy of 3-D PCL scaffold is prerequisite for successful tissue engineering. Herein, we utilized a mussel-inspired approach for surface modification of 3-D PCL scaffold. Modification of 3-D PCL scaffolds was carried out by simple immersion of scaffolds into the dopamine solution and stimulated body fluid, and as a result, hydroxyapatite-immobilized 3-D PCL scaffolds were obtained. After surface modification, the wettability of 3-D PCL scaffold was considerably changed, and infiltration of the pre-osteoblastic cells into the 3-D scaffold followed by the attachment onto the surface was successfully achieved.

• Geomechanics and Engineering
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• v.22 no.3
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• pp.245-254
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• 2020

The interaction between the frozen soil and building structures deteriorates with the increasing temperature. A nuclear magnetic resonance (NMR) stratification test was conducted with respect to the unfrozen water content on the interface and a shear test was conducted on the frozen soil-structure interface to explore the shear characteristics of the frozen soil-structure interface and its failure mechanism during the thawing process. The test results showed that the unfrozen water at the interface during the thawing process can be clearly distributed in three stages, i.e., freezing, phase transition, and thawing, and that the shear strength of the interface decreases as the unfrozen water content increases. The internal friction angle and cohesive force display a change law of "as one falls, the other rises," and the minimum internal friction angle and maximum cohesive force can be observed at -1℃. In addition, the change characteristics of the interface strength parameters during the freezing process were compared, and the differences between the interface shear characteristics and failure mechanisms during the frozen soil-structure interface freezing-thawing process were discussed. The shear strength parameters of the interface was subjected to different changes during the freezing-thawing process because of the different interaction mechanisms of the molecular structures of ice and water in case of the ice-water phase transition of the test sample during the freezing-thawing process.

• Interaction and multiscale mechanics
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• v.2 no.4
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• pp.353-374
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• 2009

A new seamless multiscale simulation was developed for coupling the continuum model with its molecular dynamics. Kriging-based Finite Element Method (K-FEM) is employed to model the continuum base of the entire domain, while the molecular dynamics (MD) is confined in a localized domain of interest. In the coupling zone, where the MD domain overlaps the continuum model, the overall Hamiltonian is postulated by contributions from the continuum and the molecular overlays, based on a quartic spline scaling parameter. The displacement compatibility in this coupling zone is then enforced by the Lagrange multiplier technique. A multiple-time-step velocity Verlet algorithm is adopted for its time integration. The validation of the present method is reported through numerical tests of one dimensional atomic lattice. The results reveal that at the continuum/MD interface, the commonly reported spurious waves in the literature are effectively eliminated in this study. In addition, the smoothness of the transition from MD to the continuum can be significantly improved by either increasing the size of the coupling zone or expanding the nodal domain of influence associated with K-FEM.

• Rapid Communication in Photoscience
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• v.1 no.2
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• pp.58-58
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• 2012