Crystal energy functions via the charge in types A and C

The Ram–Yip formula for Macdonald polynomials (at t = 0) provides a statistic which we call charge. In types A and C it can be defined on tensor products of Kashiwara–Nakashima single column crystals. In this paper we prove that the charge is equal to the (negative of the) energy function on affine crystals. The algorithm for computing charge is much simpler and can be more efficiently computed than the recursive definition of energy in terms of the combinatorial R-matrix.     

Helfrich repulsion and dynamical phase separation of multicomponent lipid bilayers

Thermal fluctuations of surfactant bilayers in an aqueous solution produce an effective, long-range repulsion that can lead to a continuous unbinding transition. We report on an optical interferometry study of the thermal fluctuations of multicomponent bilayers close to the unbinding transition. We find that, in contrast to the case of single-component bilayers, the thermal fluctuation spectrum of multicomponent bilayers does not agree with a continuous unbinding transition but instead indicates the proximity of an unbinding tricritical point.     

Homogeneity of a supersaturated solid solution

Extended x-ray absorption fine structures, small-angle x-ray scattering, and atomistic model calculations have been employed to probe the homogeneity of the fcc solution created in Ag-Cu, a classical system demonstrating the extension of solubility across the entire miscibility gap through rapid quenching. Our results reveal that in many cases the supersaturated solutions formed have decomposition features on the scale of 1 nm. Conventional diffraction methods are inadequate in determining the level of supersaturation or the uniformity of such solid solution alloys.     

Dynamical precursor of nematic order in a dense fluid of hard ellipsoids of revolution

We investigate hard ellipsoids of revolution in a parameter regime where no long range nematic order is present but already finite-size domains are formed which show orientational order. Domain formation leads to a substantial slowing down of a collective rotational mode which separates well from the usual microscopic frequency regime. A dynamic coupling of this particular mode into all other modes provides a general mechanism which explains an excess peak in spectra of molecular fluids. Using molecular dynamics simulation on up to 4096 particles and on solving the molecular mode coupling equation we investigate dynamic properties of the peak and prove its orientational origin. Received 19 September 2001 and Received in final form 19 March 2002     

STO-3G study of uracil,thymine, 5-fluorouracil, 5-methoxyuracil,and their 4-hydroxytautomeric forms

Ab initio molecular orbital calculations with an STO -3G basis have been performed to investigate the energetics and electronic properties of some 5-substituted uracils and their 4-OH tautomer forms with R including F, CH₃, and OMe. In all cases, the diketo form is more stable. An excellent linear correlation between the calculated and experimental ionization potentials was found.     

Self-poisoning of crystal nuclei in hard-rod liquids

We report a Monte Carlo study of the pathway for crystal nucleation in a fluid of hard, colloidal rods. In the earliest stages of nucleation, a lamellar crystallite forms. Subsequent thickening of this lamella is hampered by the fact that the top and bottom surfaces of this crystallite are preferentially covered by rods that align parallel to the surface. As a consequence, subsequent growth of individual crystals is stunted. Experimental evidence for such stunted crystal growth has recently been reported by Maeda and Maeda in experiments on suspensions of colloidal rods [Phys. Rev. Lett. 90, 018303 (2003)]]. The simulations suggest that, in experiments, the growth of multilayer colloidal crystals can be selectively enhanced by the application of an external aligning field.     

Synthesis and structural characterization of cationic rhenium(V) and technetium(V) dioxo complexes containing four N-heterocyclic carbene ligands

Cationic dioxorhenium and dioxotechnetium complexes of the composition [MO(2)(L(1))(4)](+) (L(1) = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) have been prepared from various starting materials and studied spectroscopically and by X-ray crystallography. The metal-carbon distances range from 2.216(4) to 2.232(4) A indicating mainly sigma-bonding.