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.

A Discussion on Modeling Shape Memory Alloy Embedded in A Composite Laminate as Axial Force and Elastic Foundation

In this paper, the possible error sources of the composite natural frequencies due to modeling the shape memory alloy (SMA) wire as an axial force or an elastic foundation and anisotropy are discussed. The great benefit of modeling the SMA wire as an axial force and an elastic foundation is that the complex constitutive relation of SMA can be avoided. But as the SMA wire and graphite-epoxy are rigidly bonded together, such constraint causes the re-distribution of the stress in the composite. This, together with anisotropy, which also reduces the structural stiffness can cause the relatively large error between the experimental data and theoretical results.

Thermoelastic Stresses in SiC Single Crystals Grown by the Physical Vapor Transport Method

A finite element-based thermoelastic anisotropic stress model for hexagonal silicon carbide polytype is developed for the calculation of thermal stresses in SiC crystals grown by the physical vapor transport method. The composite structure of the growing SiC crystal and graphite lid is considered in the model. The thermal expansion match between the crucible lid and SiC crystal is studied for the first time. The influence of thermal stress on the dislocation density and crystal quality is discussed.

探求高效裂解生产乙烯的新途径

乙烯是裂解反应过程中的中间产物,其收率随反应时间变化.在最佳反应时间,收率最高.裂解反应温度愈高,峰值收率愈高,最佳反应时间则愈短.当前通用的竖管裂解炉难以满足大幅度提高乙烯收率并降低生产成本的要求.评述了几种激波加热方法的优缺点.简要描述了我们目前正在研究中的反向射流混合加热方法.

Microstructure and mechanical properties at TiCp/Ni-alloy interfaces in laser-synthesized coatings

Titanium carbide particle (TiCp) reinforced Ni alloy composite coatings were synthesized by laser cladding using a cw 3 kW CO2 laser. Two kinds of coatings were present in terms of TiCp origins, i.e. undissolved and in situ reacted TiCp, respectively. The former came from the TiCp pre-coated on the sample, whereas the latter from in situ reaction between titanium and graphite in the molten pool during laser irradiation. Conventional and high-resolution transmission electron microscope observations showed the epitaxial growth of TiC, the precipitation of CrB, and the chemical reaction between Ti and B elements around phase interfaces of undissolved TiCp. The hardness, H, and elastic modulus, E, were measured by nanoindentation of the matrix near the TiCp interface. For undissolved TiCp, the loading curve revealed pop-in phenomena caused by the plastic deformation of the crack formation or debounding of TiCp from the matrix. As for in situ generated TiCp, no pop-in mark appears. On the other hand, in situ reacted TiCp led to much higher hardness and modulus than that in the case of undissolved TiCp. The coating reinforced by in situ generated TiCp displayed the highest impact wear resistance at both low and high impact conditions, as compared with coatings with undissolved TiCp and without TiCp. The impact wear resistance of the coating reinforced by undissolved TiCp increases at a low impact work but decreases at a high impact work, as compared with the single Ni alloy coating. The degree of wear for the composite coating depends primarily on the debonding removal of TiCp.

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.

Effect Of Load Triaxiality On Polymorphic Transitions In Zinc Oxide

Molecular dynamics (MD) simulations and first-principles calculations are carried out to analyze the stability of both newly discovered and previously known phases of ZnO under loading of various triaxialities. The analysis focuses on a graphite-like phase (FIX) and a body-centered-tetragonal phase (BCT-4) that were observed recently in [0 1 (1) over bar 0]- and [0 0 0 1]-oriented nanowires respectively under uniaxial tensile loading as well as the natural state of wurtzite (WZ) and the rocksalt (RS) phase which exists under hydrostatic pressure loading. Equilibrium critical stresses for the transformations are obtained. The WZ -> HX transformation is found to be energetically favorable above a critical tensile stress of 10 GPa in [0 1 (1) over tilde 0] nanowires. The BCT-4 phase can be stabilized at tensile stresses above 7 GPa in [0 0 0 1] nanowires. The RS phase is stable at hydrostatic pressures above 8.2 GPa. The identification and characterization of these phase transformations reveal a more extensive polymorphism of ZnO than previously known. A crystalline structure-load triaxiality map is developed to summarize the new understanding. (c) 2007 Elsevier Ltd. All rights reserved.

Enhanced cycling performance and high energy density of LiFePO4 based lithium ion batteries

LiFePO4 attracts a lot of attention as cathode materials for the next generation of lithium ion batteries. However, LiFePO4 has a poor rate capability attributed to low electronic conductivity and low density. There is seldom data reported on lithium ion batteries with LiFePO4 as cathode and graphite as anode. According to our experimental results, the capacity fading on cycling is surprisingly negligible at 1664 cycles for the cell type 042040. It delivers a capacity of 1170 mAh for 18650 cell type at 4.5C discharge rate. It is confirmed that lithium ion batteries with LiFePO4 as cathode are suitable for electric vehicle application. (c) 2007 Elsevier B.V. All rights reserved.