• Tribology and Lubricants
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• 제39권6호
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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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• 제30권1호
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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.

• 한국공작기계학회:학술대회논문집
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• 한국공작기계학회 1998년도 추계학술대회 논문집
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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

• 대한화학회지
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• 제40권1호
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• pp.1-10
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• 1996

Gibbs' adsorption isotherms을 이용하여, 계면에서 보조계면활성제 분자의 분자 면적과 계면장력거동에 미치는 ethylene oxide(EO)와 propylene oxide(PO)의 영향을 조사하였다. 일반식 $C_4H_9O(EO)m(PO)_nH$를 갖는 alcohol들의 보조계면활성제로서의 특성을 연구하였는데, 이 alcohol들은 일반적으로 사용되는 보조계면활성제에 비해서 분자량이 크며 계면활성 또한 큰 특성을 갖고있다. EO와PO의 몰수와 이들이 첨가된 상대적 순서는 물/기름 계면에서 alcohol 분자의 분자면적과 계면장력 특성에 큰 영향을 미치는 것을 알 수 있었으며, 다음의 결론을 얻었다. 1) PO는 EO에 비해서 계면흡착 효율은 낮으나, 계면장력 저하 능력은 더 크다. 2) 분자량은 같으나 구조가 다른 분자들, 즉 EO와PO의 첨가 순서만 다른 분자들의 경우는, 계면흡착 효율이 큰 (계면에서의 분자면적이 작은) 분자들이 계면장력 저하 능력이 더 크다. 3) 동일한 친유기에 EO나 PO가 많이 첨가될수록, 분자들의 계면에서의 분자면적은 커지나 계면장력 저하능력도 커진다.

• Composites Research
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• 제30권4호
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• pp.247-253
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• 2017

본 연구에서는 분자동역학 전산모사와 이중 입자 모델을 이용하여 질화붕소 나노튜브-폴리메틸메타크릴레이트 나노복합재의 기계적 물성과 계면특성을 규명하였다. 단일 벽 나노튜브가 고분자 기지에 함침된 가로등방성 나노복합재 단위 셀 구조를 모델링한 후, 각 방향으로의 일축인장 및 전단 전산모사를 통해 나노복합재의 강성행렬을 예측하였다. 또한 강성행렬의 방향 평균을 취해 나노튜브가 기지 내에 랜덤 분포하는 경우의 등방성 탄성계수를 도출하였다. 분자동역학 해석 결과를 계면의 완전 결합을 가정한 이중 입자 모델 예측해와 비교한 결과, 질화붕소 나노튜브와 고분자 기지간의 계면이 불완전한 것으로 확인되었다. 나노튜브 주위에 형성되는 흡착계면의 물성을 예측하기 위해 2단계 영역 분할 기법을 도입하였고 계면의 불완전 결합을 선형 스프링으로 묘사하였다. 그 결과 다양한 스프링 컴플라이언스 값에 따른 흡착계면의 물성을 역 해석을 통해 확인할 수 있었다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2012년도 제42회 동계 정기 학술대회 초록집
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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.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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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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• 제22권3호
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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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• 제2권4호
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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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• 제1권2호
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• pp.58-58
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• 2012