Gas kinetic algorithm for flows in Poiseuille-like microchannels using Boltzmann model equation

~~Gas kinetic algorithm for flows in Poiseuille-like microchannels using Boltzmann model equation1. Feynman, R., There's plenty of room at the bottom, Journal of Microelectromechanical Systems, 1992, 1: 60 -66. 2. Piekos, E. S., Breuer, K. S., Numerical modeling of micromechanical devices using the direct simulation Monte Carlo method, Transactions of the ASME, Journal of Fluids Engineering, 1996, 118: 464-469. 3. Beskok, A., Karniadakis, G. E., Trimmer, W., Rarefaction and …     

The influence of defects on the morphology of Si (111) etched in NH4F

We have implemented a kinetic Monte Carlo (KMC) simulation to study the effects of wafer miscut and wafer defects on the morphologies of Si (111) surfaces etched in NH4F. Although a conventional KMC simulation reproduced previously published results, it failed to produce the morphologies observed in our experiments. By introducing both dopant sites and lattice defect sites into the model, we are able to simulate samples having different dopant elements and densities as well as different defect concentrations. Using the modified KMC simulation, the simulated surface morphologies agree well with the morphologies observed in our experiments. The enhanced model also gives insights to the formation mechanism for multiple level stacking pits, a notable morphology on the etched surfaces of samples with very small miscut angles.     

Adsorption and reactions of ClCH2CH2OH on clean and oxygen-precovered Cu(100): experimental and computational studies

Temperature-programmed reaction/desorption, reflection-absorption infrared spectroscopy, and density functional theory calculations have been employed to investigate the adsorption and thermal reactions of ClCH2CH2OH on clean and oxygen-precovered Cu(100) surfaces. On Cu(100), ClCH2CH2OH is mainly adsorbed reversibly. The ClCH2CH2OH molecules at a submonolayer coverage can change their orientation with increasing temperature. However, on oxygen-precovered Cu(100), all of the adsorbed ClCH2CH2OH molecules below 0.5 langmuir exposures completely dissociate to generate ethylene and acetaldehyde via the intermediate of ClCH2CH2O-. The computational studies predict that the ClCH2CH2O- is most likely to be adsorbed at the 4-fold hollow sites of Cu(100), with its C-O bond only slightly titled away from the surface normal and with a gauche conformation with respect to the C-C bond. The hollow-site ClCH2CH2O- has an adsorption energy that is 4.4 and 19.2 kcal x mol(-1) lower than that of the ClCH2CH2O- bonded at the bridging and atop sites, respectively. No significant effect of precovered oxygen on the ClCH2CH2O- bonding geometry and infrared band frequencies has been observed, as compared with the case without oxygen.     

Diversifying vancomycin via chemoenzymatic strategies

[reaction: see text] The rapid diversification of glycopeptides via glycorandomization reveals that significantly diverse substitutions are tolerated and suggests there may be a synergistic benefit to the construction of mechanistically related natural product core scaffold fusions. This work also further highlights the utility of chemoenzymatic approaches to diversify complex natural product architectures.     

Picosecond thermometer in the amide I band of myoglobin

The amide I and II bands in myoglobin show a heterogeneous temperature dependence, with bands at 6.17 and 6.43 microm which are more intense at low temperatures. The amide I band temperature dependence is on the long wavelength edge of the band, while the short wavelength side has almost no temperature dependence. We compare concepts of anharmonic solid-state crystal physics and chemical physics for the origins of these bands. We suggest that the long wavelength side is composed of those amino acids which hydrogen bond to the hydration shell of the protein, and that temperature dependent bands can be used to determine the time it takes vibrational energy to flow into the hydration shell. We determine that vibrational energy flow to the hydration shell from the amide I takes approximately 20 ps to occur.     

Self-organized growth of nanopucks on Pb quantum islands

Electronic Moirè patterns found on lead (Pb) quantum islands can serve as a template to grow self-organized cluster (nanopucks) arrays of various materials. These patterns can be divided into fcc- and hcp-stacked areas, which exhibit different binding strengths to the deposited adatoms. For Ag adatoms, the binding energy can differ substantially and the confined nucleation thus occurs in the fcc sites. Both the size distribution and spatial arrangement of the Ag nanopucks are analyzed and found to be commensurate with the characteristics of the template island, which exhibits a bilayer oscillatory behavior.     

Spontaneous polarization in one-dimensional Pb(ZrTi)O3 nanowires

Formation of spontaneous polarization in one-dimensional (1D) structures is a key phenomenon that reveals collective behaviors in systems of reduced dimensions, but has remained unsolved for decades. Here we report ab initio studies on finite-temperature structural properties of infinite-length nanowires of Pb(Zr0.5Ti0.5)O3 solid solution. Whereas existing studies have ruled out the possibility of phase transition in 1D chains, our atomistic simulations demonstrate a different conclusion, characterized by the occurrence of a ferroelectric polarization and critical behaviors of dielectric and piezoelectric responses. The difference is accounted for by the use of depolarizing effects associated with finite thickness of wires. Our results suggest no fundamental constraint that limits the use of ferroelectric nanowires and nanotubes arising from the absence of spontaneous ordering.     

Incompressible quantum liquids and new conservation laws

In this Letter, we investigate a class of Hamiltonians which, in addition to the usual center-of-mass momentum conservation, also have center-of-mass position conservation. We find that, regardless of the particle statistics, the energy spectrum is at least q-fold degenerate when the filling factor is p/q, where and are coprime integers. Interestingly, the simplest Hamiltonian respecting this type of symmetry encapsulates two prominent examples of novel states of matter, namely, the fractional quantum Hall liquid and the quantum dimer liquid. We discuss the relevance of this class of Hamiltonian to the search for featureless Mott insulators.     

Optical edge-projection method for three-dimensional profilometry

A novel optical edge-projection method is proposed for surface contouring of an object with low reflectivity. A structured light edge is projected onto a dark surface, and the image is captured by a CCD camera. The object contour is evaluated with an active triangular projection algorithm, and one obtains a whole-field three-dimensional contour of the object by scanning the optical edge over the entire object surface. The proposed method is applied to a black nonreflective object made from woven carbon fiber and is also applied to measure the profile of a small object (a coin). The results show that an accurate profile of the specimen can be obtained.     

Propagation Characteristics of a High-Power Microwave in Waveguide Filled with Plasma

Analytical theory of high-power microwave propagation in waveguide filled with plasma is presented in this paper. The ponderomotive force effect of high power microwave is taken into consideration and preliminary numerical calculations are carried out, the propagation characteristics of the high-power microwave and the influence of microwave power on the distribution of plasma density are calculated and discussed.