Binary decision rules for multistage adaptive mixed-integer optimization

Mathematical Programming - Decision rules provide a flexible toolbox for solving computationally demanding, multistage adaptive optimization problems. There is a plethora of real-valued decision...     

Polymerization of allyldimethyldodecylammonium bromide in micellar and isotropic media

To study the effect of micellar aggregation upon polymerization and polymer products, the polymerization of the micelle forming monomer allyldimethyldodecylammonium bromide (I) was investigated under both micellar and isotropic conditions. NMR spectroscopy and fluorescence quenching were employed to elucidate the structural characteristics and molecular weight of the polymer obtained by γ-ray irradiation. It was found that (I) undergoes effective polymerization in the micellar state, producing a polymer which consists of a mixture of head to tail and head to head configurations at the ratio 85/15, and has a mean molecular weight of 11,000 ± 1000 daltons.     

New insights into ethene epoxidation on two oxidized Ag[111] surfaces

Reaction mechanisms and activation energies for the complete conversion of ethene to ethene epoxide on two recently characterized oxidized Ag{111} surfaces have been determined from density functional theory. On both surfaces, epoxidation proceeds through a two-step nonconcerted mechanism via an oxametallacycle intermediate. The key implications are that both surfaces are active and that epoxidation can take place over a wide O coverage regime.     

Effects of metal irises on the guided-mode properties in asymmetrical slab waveguides

The diffraction phenomenon caused by metal transverse irises placed into an asymmetrical slab waveguide is examined by using the integral equation method. We concentrate on the possibility of controlling the radiation characteristics of the structure by changing the irises positions and the slab waveguide asymmetry. The aperture electric-field distribution is expressed in terms of a finite series of Chebyshev polynomials. The dominant TE guided-mode reflection and transmission coefficients, the near-field distribution and the far-field radiation pattern are calculated, while numerical results are presented for several cases of asymmetrical slab waveguides and different irises’ positions.     

Simplified method for concentration of mitochondrial membrane protein complexes

Extracting and concentrating mitochondrial protein complexes from gel strips after blue native PAGE (BN‐PAGE) can be daunting tasks using the traditional methods, such as electroelution, passive diffusion and centrifugal concentration. We present a simplified gel electrophoresis method to concentrate mitochondrial protein complexes with excellent recovery rate. Mitochondrial complex I present in a long gel strip from BN‐PAGE can be easily concentrated into a 0.8 cm gel strip when a second BN‐PAGE is performed with a Y‐shaped gel and the addition of 0.01% n‐dodecyl β‐D ‐maltoside and 0.001% SDS in the cathode buffer. Once completed, the concentrated protein complex in the gel strip is ready for SDS‐PAGE or proteomic studies.     

Boosting the feasibility pump

The feasibility pump (FP) has proved to be an effective method for finding feasible solutions to mixed integer programming problems. FP iterates between a rounding procedure and a projection procedure, which together provide a sequence of points alternating between LP feasible but fractional solutions, and integer but LP infeasible solutions. The process attempts to minimize the distance between consecutive iterates, producing an integer feasible solution when closing the distance between them. We investigate the benefits of enhancing the rounding procedure with a clever integer line search that efficiently explores a large set of integer points. An extensive computational study on benchmark instances demonstrates the efficacy of the proposed approach.     

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

Quantum Monte Carlo calculations with the diffusion Monte Carlo (DMC) method have been used to compute the binding energy curves of hydrogen on benzene, coronene, and graphene. The DMC results on benzene agree with both M?ller-Plessett second order perturbation theory (MP2) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] calculations, giving an adsorption energy of ～25 meV. For coronene, DMC agrees well with MP2, giving an adsorption energy of ～40 meV. For physisorbed hydrogen on graphene, DMC predicts a very small adsorption energy of only 5 ± 5 meV. Density functional theory (DFT) calculations with various exchange-correlation functionals, including van der Waals corrected functionals, predict a wide range of binding energies on all three systems. The present DMC results are a step toward filling the gap in accurate benchmark data on weakly bound systems. These results can help us to understand the performance of current DFT based methods, and may aid in the development of improved approaches.