One possible way to promote the bond-selective chemical-reactions by frequency-modulated lasers

It is proposed in this paper that we can use frequency-modulated (FM) lasers to realize bond-selective chemical reactions or to raise the efficiency of molecular isotope separation. Examples are given for HF molecule and the C–H bond in some hydrocarbons.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

Study on fatigue crack nucleation of electrodeposited nanocrystalline nickel

The mechanism of fatigue crack nucleation for nanocrystalline (nc) nickel was experimentally investigated in this paper. The samples of electrodeposited ne nickel were loaded cyclically by using a three point bending instrument at first. Then, atomic force microscopy (AFM) was used to scanning the sample surface after fatigue testing. The results indicated that, after fatigue testing, there are vortex-like cells with an average size of 108nm appeared along the crack on nc nickel sample. And, the roughness of sample surface increased with the maximum stress at the surface.

Flow similariy applied in convection-based tilt sensor

The environment temperature has inevitable effects on property of the convect ion-based tilt sensors. It not only redefines the application, but also prevents the improvement of the sensor performance. Numerical simulation of the fluid flow in the chamber of a sensor was performed and the influence of the environment temperature was studied in this paper. At zero tilt angle, the temperature distribution along the perpendicular line cross the heat source at various environment temperatures was presented. It was found that the flow varied dramatically at different environment temperatures, which would cause the output signal vary accordingly, even when the tilt angle was kept at a constant, because this device works by sensing the change of flow. At the same condition, we present the numerical results when the temperature difference across the heat source and the environment was kept at the same, in those results, it was found that the temperature difference at every point along the perpendicular line cross the heat source keep the same, this result confirms the similarity principle of nature convection. Second, A method of eliminating environment temperature infect on property of convect ion-based tilt sensor, which is based on the theory of flow similarity, is proposed. It was found that a thermal transistance can be piped on the circuit of heat source to compensate the temperature of the heat source. A compensative circuit was specially designed which can keep flow similarity by changing heat source temperature in order to eliminate the influence of environment temperature. The experiment results show that above 70% temperature drift can be eliminated by this compensative circuit.