Molecular dynamics simulation of phase transition in AgNO3

Structural phase transition in AgNO₃ at high temperature is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron-gas formalism extended to molecular ionic crystals. AgNO₃ transforms into rhombohedral structure at high temperature and the phase transition is associated with the rotations of the NO₃ ions and displacements of the NO₃ and Ag ions.     

Thermal and optical studies on hexa-2,4-diyne-1,6-diyl-bis(4-n-hexoxybenzoate)

As part of a programme investigating mesogenic diacetylenes a symmetrically disubstituted diacetylene has been synthesized and polymerized. Thermal, thermo-optical and IR studies have been carried out to investigate the different crystalline forms of the diacetylene.     

Real-Space Renormalization Estimates for Two-Phase Flow in Porous Media

We present a spatial renormalization group algorithm to handle immiscibletwo-phase flow in heterogeneous porous media. We call this algorithmFRACTAM-R, where FRACTAM is an acronym for Fast Renormalization Algorithmfor Correlated Transport in Anisotropic Media, and the R stands for relativepermeability. Originally, FRACTAM was an approximate iterative process thatreplaces the L × L lattice of grid blocks, representing the reservoir,by a (L/2) × (L/2) one. In fact, FRACTAM replaces the original L× L lattice by a hierarchical (fractal) lattice, in such a way thatfinding the solution of the two-phase flow equations becomes trivial. Thistriviality translates in practice into computer efficiency. For N=L ×L grid blocks we find that the computer time necessary to calculatefractional flow F(t) and pressure P(t) as a function of time scales as N^1.7 for FRACTAM-R. This should be contrasted with thecomputational time of a conventional grid simulator N^2.3. The solution we find in this way is an accurateapproximation to the direct solution of the original problem.     

Spontaneous Reconstitution of Functional Transmembrane Proteins During Bioorthogonal Phospholipid Membrane Synthesis

Transmembrane proteins are critical for signaling, transport, and metabolism, yet their reconstitution in synthetic membranes is often challenging. Non‐enzymatic and chemoselective methods to generate phospholipid membranes in situ would be powerful tools for the incorporation of membrane proteins. Herein, the spontaneous reconstitution of functional integral membrane proteins during the de novo synthesis of biomimetic phospholipid bilayers is described. The approach takes advantage of bioorthogonal coupling reactions to generate proteoliposomes from micelle‐solubilized proteins. This method was successfully used to reconstitute three different transmembrane proteins into synthetic membranes. This is the first example of the use of non‐enzymatic chemical synthesis of phospholipids to prepare proteoliposomes.     

EPR Studies of the Binding Properties,Guest Dynamics,and Inner‐Space Dimensions of a Water‐Soluble Resorcinarene Capsule

Nitroxide free radicals have been used to study the inner space of one of Rebek’s water‐soluble capsules. EPR and ¹H NMR spectroscopy, ESI‐MS, and DFT calculations showed a preference for the formation of 1:2 complexes. EPR titrations allowed us to determine binding constants (K_a) in the order of 10⁷ M ^?2. EPR spectral‐shape analysis provided information on the guest rotational dynamics within the capsule. The interplay between optimum hydrogen bonding upon capsule formation and steric strain for guest accommodation highlights some degree of flexibility for guest inclusion, particularly at the center of the capsule where the hydrogen bond seam can be barely distorted or slightly disturbed.     

Quantitative Detection of Superoxide Ions in Whole Blood of the American Alligator (Alligator mississippiensis)

WST-1 and nitroblue tetrazolium (NBT) were used to quantify production of superoxide ions by leukocytes of the American alligator in whole blood. Because of the difficulty of isolating healthy leukocytes in alligators, these compounds were employed in whole blood instead of leukocyte preparations commonly used in other studies. The detection of superoxide was concentration- and time-dependent and linear with serial dilutions of whole blood. WST-1 reduction was inhibited by superoxide dismutase, indicating that the reduction was due to the presence of superoxide. Light microscopy revealed that superoxide production occurred in leukocytes, with no detectable contributions from other blood components.     

Dissymetry of critical exponants in YBCO

We report on measurements of the specific heat of μg-size YBCO single crystals very close to the superconducting transition in zero field. Detailed data points are obtained down to reduced temperatures of 10^?5. Analysis of the derivative of the specific heat yields the critical exponents in an unambiguous way. α+ is positive ～0.5; α- is negative ～ ?0.3. The value of α+ is consistent with gaussian fluctuations above Tc, however the value of α- is inconsistent with either gaussian fluctuations or the 3DXY model.     

Stationary solutions of plane nonlinear optical antiwaveguides

Eigenvalues and eigenfunctions of stationary TE waves for plane symmetrical nonlinear waveguides are studied. For a negative refractive index difference between the core and cladding (antiwaveguide) regions are found where a continuum of eigenfunctions exist in certain energy intervals. Such regions are interpreted as regions of stability. There is possible concentration of optical power in the core as well as in the cladding in these regions. Boundary values of propagation constants for nonlinear waveguides and antiwaveguides are obtained.     

Grid attenuators in laser machining systems

General equations for the attenuated and focused intensity distribution of a gaussian beam at the focal region are derived for two-dimensional arbitrary shaped grid attenuators. Assuming a circular aperture grid, calculations of the intensity distribution in the focal plane and at several planes of the focal region were done. Results of calculations and relevant experiments are reported and discussed, in view of the application of these types of attenuators in laser machining systems.