Ab initio pair potentials at metal-ceramic interfaces

A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and Mg2+. The interfacial potentials, obtained from this method, demonstrate general features of bondings between metal atoms and ceramic ions.

Molecular Dynamics Simulation of Peeling a DNA Molecule on Substrate

Molecular dynamics (MD) simulations are performed to study adhesion and peeling of a short fragment of single strand DNA (ssDNA) molecule from a graphite surface. The critical peel-off force is found to depend on both the peeling angle and the elasticity of ssDNA. For the short ssDNA strand under investigation, we show that the simulation results can be explained by a continuum model of an adhesive elastic band on substrate. The analysis suggests that it is often the peak value, rather than the mean value, of adhesion energy which determines the peeling of a nanoscale material.

Preparation and Tribological Studies of Stearic Acid Self-Assembled Monolayers on Polymer-Coated Silicon Surface

We present a good alternative method to improve the tribological properties of polymer films by chemisorbing a long-chain monolayer on the functional polymer surface. Thus, a novel self-assembled monolayer is successfully prepared on a silicon substrate coated with amino-group-containing polyethyleneimine (PEI) by the chemical adsorption of stearic acid (STA) molecules. The formation and structure of the STA-PEI film are characterized by means of contact-angle measurement and ellipsometric thickness measurement, and of Fourier transformation infrared spectrometric and atomic force microscopic analyses. The micro- and macro-tribological properties of the STA-PEI film are investigated on an atomic force microscope (AFM) and a unidirectional tribometer, respectively. It has been found that the STA monolayer about 2.1-nm thick is produced on the PEI coating by the chemical reaction between the amino groups in the PEI and the carboxyl group in the STA molecules to form a covalent amide bond in the presence of N,N'-dicyclohexylcarbodiimide (DCCD) as a dehydrating regent. By introducing the STA monolayer, the hydrophilic PEI polymer surface becomes hydrophobic with a water contact angle to be about 105degrees. Study of the time dependence of the film formation shows that the adsorption of PEI is fast, whereas at least 24 h is needed to generate the saturated STA monolayer. Whereas the PEI coating has relatively high adhesion, friction, and poor anti-wear ability, the STA-PEI film possesses good adhesive resistance and high load-carrying capacity and anti-wear ability, which could be attributed to the chemical structure of the STA-PEI thin film. It is assumed that the hydrogen bonds between the molecules of the STA-PEI film act to stabilize the film and can be restored after breaking during sliding. Thus, the self-assembled STA-PEI thin film might find promising application in the lubrication of micro-electromechanical systems (MEMS).

Nano-Tribological Study on a Super-Hydrophobic Film Formed on Rough Aluminum

A novel super-hydrophobic stearic acid (STA) film with a water contact angle of 166° was prepared by chemical adsorption on aluminum wafer coated with polyethyleneimine (PEI) film. The micro-tribological behavior of the super-hydrophobic STA monolayer was compared with that of the polished and PEI-coated Al surfaces. The effect of relative humidity on the adhesion and friction was investigated as well. It was found that the STA monolayer showed decreased friction, while the adhesive force was greatly decreased by increasing the surface roughness of the Al wafer to reduce the contact area between the atomic force microscope (AFM) tip and the sample surface to be tested. Thus the friction and adhesion of the Al wafer was effectively decreased by generating the STA monolayer, which indicated that it could be feasible and rational to prepare a surface with good adhesion resistance and lubricity by properly controlling the surface morphology and the chemical composition. Both the adhesion and friction decreased as the relative humidity was lowered from 65% to 10%, though the decrease extent became insignificant for the STA monolayer.

Preliminary Investigations on Low-Pressure Laminar Plasma Spray Processing

The usual plasma spraying methods often involve entrainment of the surrounding air into the turbulent plasma core and result in coated materials having relatively high porosity and low adhesive strength. Therefore, exploration of new plasma spraying methods for fabricating high quality coatings to meet the requirement of special applications will be quite important. In this study, an alternative plasma spraying method, i.e. the low-pressure laminar plasma spraying process, is investigated and used in an attempt for spraying thermal barrier coatings (TBCs). Investigations on the characteristics of the laminar plasma jets, feeding methods for the ceramic powder and the formation process of the individual quenched splats have been carried out. The properties of the TBCs sprayed by laminar plasma jet process, such as the adhesive strength at the interface of the ceramic coating/bond coat, the surface roughness and microstructure, are examined by tensile tests and scanning electron microscope (SEM) observations.

Micro- and macro-tribological study on a self-assembled dual-layer film

A novel self-assembled dual-layer film as apotential excellent lubricant for micromachines was successfully prepared on single-crystal silicon substrate by chemical adsorption of stearic acid (STA) molecules on self-assembled monolayer of 3-aminopropyltri

Effects of Surface Microtopology and Membrane Stiffness on Kinetics of Selectin/Ligand interactions by a Modified BFP

More and more evidences come out to support that the functionality of adhesion molecules are influenced by the surface microtopology of cell carrier or substrate. Adhesive molecules usually express on the microvilli of a cell, providing a well-defined spatial configuration to mediate the adhesions to the counterpart molecules on the apposed surface.

Forced Dissociation of Selectin-ligand Complexes Using Steered Molecular Dynamics Simulation

Selectin-ligand interactions are crucial to such biological processes as inflammatory cascade or tumor metastasis. How transient formation and dissociation of selectin-ligand bonds in blood flow are coupled to molecular conformation at atomic level, however, has not been well understood. In this study, steered molecular dynamics (SMD) simulations were used to elucidate the intramolecular and intermolecular conformational evolutions involved in forced dissociation of three selectin-ligand systems: the construct consisting of P-selectin lectin (Lec) and epidermal growth factor (EGF)-like domains (P-LE) interacting with synthesized sulfoglycopeptide or SGP-3, P-LE with sialyl Lewis X (sLeX), and E-LE with sLeX. SMD simulations were based on newly built-up force field parameters including carbohydrate units and sulfated tyrosine(s) using an analogy approach. The simulations demonstrated that the complex dissociation was coupled to the molecular extension. While the intramolecular unraveling in P-LESGP-3 system mainly resulted from the destroy of the two anti-parallel sheets of EGF domain and the breakage of hydrogen-bond cluster at the Lec-EGF interface, the intermolecular dissociation was mainly determined by separation of fucose (FUC) from Ca2+ ion in all three systems. Conformational changes during forced dissociations depended on pulling velocities and forces, as well as on how the force was applied. This work provides an insight into better understanding of conformational changes and adhesive functionality of selectin-ligand interactions under external forces.

Experimental Investigation of the Velocity Effect on Adhesion Forces with an Atomic Force Microscope Atomic Force Microscope

Capillary forces are significantly dominant in adhesive forces measured with an atomic force microscope (AFM) in ambient air, which are always thought to be dependent on water film thickness, relative humidity, and the free energy of water film. We study the nature of the pull-off force on a variety of surfaces as a function of tip velocity. It is found that the capillary forces are of relatively strong dependence on tip velocity. The present experiment is expected to provide a better understanding of the work mechanism of AFM in ambient air.

Molecular Dynamics Simulation of Barnacle Cement

Barnacle cement is an underwater adhesive that is used for permanent settlement. Its main components are insoluble protein complexes that have not been fully studied. In present article, we chose two proteins of barnacle cement for study, 36-KD protein and Mrcp-100K protein. In order to investigate the characteristic of above two proteins, we introduced the method of molecular modeling. And the simulation package GROMACS was used to simulate the behavior of these proteins. In this article, before the simulations, we introduce some theories to predict the time scale for polymer relaxation. During the simulation, we mainly focus on two properties of these two proteins: structural stability and adhesive force to substrate. First, we simulate the structural stability of two proteins in water, and then the stability of 36-KD protein in seawater environment is investigated.We find that the stability varies in the different environments. Next, to study adhesive ability of two proteins, we simulate the process of peeling the two proteins from the substrate (graphite). Then, we analyze the main reasons of these results. We find that hydrogen bonds in proteins play an important role in the protein stability. In the process of the peeling, we use Lennard–Jones 12-6 potential to calculate the van der Waals interactions between proteins and substrate.

Temperature Dependence of the Tribological Properties of Laser Re-Melted Al-Cu-Fe Quasicrystalline Plasma Sprayed Coatings

The aim of this study was to investigate the effect of temperature on tribological properties of plasma-sprayed Al-Cu-Fe quasicrystal (QC) coating after laser re-melting treatment. The laser treatment resulted in a more uniform, denser and harder microstructure than that of the as-sprayed coatings. Tribological experiments on the coatings were conducted under reciprocating motion at high frequency in the temperature range from 25 to 650 degreesC. Remarkable influence of temperature on the friction behavior of the coating was recorded and analyzed. Microstructural analysis indicated that the wear mechanisms of the re-melted QC coatings changed from abrasive wear at room temperature, to adhesive wear at 400 degreesC and severe adhesive wear at 650 degreesC owing to the material transfer of the counterpart ball. It was also observed that the ratio of the icosahedral (i)-phase to beta-Al-50(Fe,CU)(50) phase in the coating was higher after test at 400 'C than that at 650 'C. The variation of the ratio UP of coating and of the property of the counterpart ball and coating with the temperature are the two main factors influencing the wear mechanisms and value of the friction coefficient.

评价强界面涂层界面结合能力的横截面压入法

为了解强界面脆性涂层／硬性金属基体涂层结构横截面压入时的涂层剥落特点，以电镀铬层／硬性金属基体为研究模型，在原位观察系统下进行横截面压入试验，其结果表明：铬层断裂和剥落与载荷-位移曲线上出现的3个载荷下降点相对应，首先是在铬层横截面上形成一条与压头轴线平行的中间裂纹；随后又出现了以第1条裂纹为对称轴的2条斜裂纹；随着3条裂纹的稳态扩展和汇合，形成了与周围铬层相隔离、仅靠基体支撑的2块1／4圆形局部“孤岛”铬层；最后“孤岛”铬层沿界面剥落。以此“孤岛”剥落为力学计算模型，提出定量评价强界面脆性涂层／硬性金属基体的界面结合能力的横截面压入法，该方法利用载荷-位移曲线计算“孤岛”剥落所需要的总能量，测量界面剥落面积，并计算两者的比值，给出临界界面能量释放率，以此数据作为评价界面结合能力的指标，并给出了应用举例．

Forced extension of P-selectin construct using steered molecular dynamics

P-selectin, a 70-nm-long cellular adhesive molecule, possesses elastic and extensible properties when neutrophils roll over the activated endotheliam of blood vessel in inflammatory reaction. Transient formation and dissociation of P-selectin/ligand bond on applied force of blood flow induces the extension of P-selectin and relevant ligands. Steered molecular dynamics simulations were performed to stretch a single P-selectin construct consisting of a lectin (Lec) domain and an epithelial growth factor (EGF)-like domain, where P-selectin construct was forced to extend in water with pulling velocities of 0.005-0.05 nm/ps and with constant forces of 1000-2500 pN respectively. Resulting force-extension profiles exhibited a dual-peak pattern on various velocities, while both plateaus and shoulders appeared in the extension-time profiles on various forces. The force or extension profiles along stretching pathways were correlated to the conformational changes, suggesting that the structural collapses of P-selectin Lec/EGF domains were mainly attributed to the burst of hydrogen bonds within the major beta sheet of EGF domain and the disruptions of two hydrophobic cores of Lee domain. This work furthers the understanding of forced dissociation of P-selectin/ligand bond.

Determination Ofinterfacial Mechanical Parameters For An Al/Epoxy/Al2O3 System Byusing Peel Test Simulations

Peel test measurements and simulations of the interfacial mechanical parameters for the Al/Epoxy/Al2O3 system are performed in the present investigation. A series of Al film thicknesses between 20 and 250 microns and three peel angles of 90, 135 and 180 degrees are considered. Two types of epoxy adhesives are adopted to obtain both strong and weak interface adhesions. A finite element model with cohesive zone elements is used to identify the interfacial parameters and simulate the peel test process. By simulating and recording normal stress near the crack tip, the separation strength is obtained. Furthermore, the cohesive energy is identified by comparing the simulated steady-state peel force and the experimental result. It is found from the research that both the cohesive energy and the separation strength can be taken as the intrinsic interfacial parameters which are dependent on the thickness of the adhesive layer and independent of the film thickness and peel angle.

Transitions Between Different Contact Models

The transitions between the different contact models which include the Hertz, Bradley, Johnson-Kendall-Roberts (JKR), Derjaguin-Muller-Toporov (DMT) and Maugis-Dugdale (MD) models are revealed by analyzing their contact pressure profiles and surface interactions. Inside the contact area, surface interaction/adhesion induces tensile contact pressure around the contact edge. Outside the contact area, whether or not to consider the surface interaction has a significant influence on the contact system equilibrium. The difference in contact pressure due to the surface interaction inside the contact area and the equilibrium influenced by the surface interaction outside the contact area are physically responsible for the different results of the different models. A systematic study on the transitions between different models is shown by analyzing the contact pressure profiles and the surface interactions both inside and outside the contact area. The definitions of contact radius and the flatness of contact surfaces are also discussed. (C) Koninklijke Brill NV, Leiden, 2008.