Spin-labeled alkylphospholipids in a dipalmitoylphosphatidylcholine bilayer: molecular dynamics simulations

Molecular dynamics simulation has been performed to investigate the structural properties of perifosine and its synthetic spin-labeled alkylphospholipid analogues. The conformations adopted by these compounds in water and in a dipalmitoylphosphatidylcholine bilayer as a function of the presence and position of the N-oxyl-4',4'-dimethyloxazolidine ring (doxyl group) have been investigated by all-atom molecular dynamics. No predominant conformation was observed in water, but the molecules adopt specific orientations and conformations in the lipid bilayer. As is expected, alkyl chains tend to insert into the hydrophobic core, while charged groups stay at the lipid-water interface. A doxyl group in the middle of the alkyl chain moves up to the interface region, thus preventing adoption of the extended conformation. Compounds with a doxyl group close to the polar head group adopt conformations similar to that of unlabeled perifosine within the first nanoseconds of simulation. When the doxyl group is at the end of alkyl chain, the spin-labeled molecule needs more time to reach equilibrium. These results indicate a considerable effect of the doxyl position within the alkyl chain on its localization in the lipid bilayer and can be extended further to other similar spin probes used in the electron paramagnetic resonance spectroscopy of biological membranes.     

Chlorine interactions with water ice studied by molecular beam techniques

The kinetics of chlorine interactions with ice at temperatures between 103 and 165 K have been studied using molecular beam techniques. The Cl(2) trapping probability is found to be unity at thermal incident energies, and trapping is followed by rapid desorption. The residence time on the surface is less than 25 microg at temperatures above 135 K and approaches 1 s around 100 K. Rate constants for desorption are determined for temperatures below 135 K. The desorption kinetics follow the Arrhenius equation, and activation energies of 0.24 +/- 0.03 and 0.31 +/- 0.01 eV, with corresponding preexponential factors of 10(12.08+/-1.19) and 10(16.52+/-0.38) s(-1), are determined. At least two different Cl(2) binding sites are concluded to exist on the ice surface. The observed activation energies are likely to be the Cl(2)-ice binding energies for these states, and the Cl(2)-surface interactions are concluded to be stronger than earlier theoretical estimates. The surface coverage of Cl(2) on ice under stratospheric conditions is estimated to be negligible, in agreement with earlier work.     

Optimal control of a Vlasov–Poisson plasma by an external magnetic field

The aim of various technical applications (for example fusion research) is to control a plasma by magnetic fields in a desired fashion. In our model the plasma is described by the Vlasov–Poisson system that is equipped with an external magnetic field. We will prove that this model satisfies some basic properties that are necessary for calculus of variations. After that, we will analyze an optimal control problem with a tracking type cost functional with respect to the following topics: necessary conditions of first order for local optimality, derivation of an optimality system, sufficient conditions of second order for local optimality, uniqueness of the optimal control under certain conditions.     

TiO2 nanotubes: synthesis and applications

TiO(2) is one of the most studied compounds in materials science. Owing to some outstanding properties it is used for instance in photocatalysis, dye-sensitized solar cells, and biomedical devices. In 1999, first reports showed the feasibility to grow highly ordered arrays of TiO(2) nanotubes by a simple but optimized electrochemical anodization of a titanium metal sheet. This finding stimulated intense research activities that focused on growth, modification, properties, and applications of these one-dimensional nanostructures. This review attempts to cover all these aspects, including underlying principles and key functional features of TiO(2), in a comprehensive way and also indicates potential future directions of the field.     

Fast hydrophilic interaction liquid chromatographic separations on bonded zwitterionic stationary phase

Separation science is an art of obtaining adequate resolution of the desired compounds in minimum time, and with minimum effort in terms of sample preparation and data evaluation. In LC, where selectivity is a main driving force for separation, the availability of different separation modes capable of operating at high flow rates is a way to make combined optimal use of selectivity, efficiency, and speed. The separation of polar and hydrophilic compounds is problematic in RP LC due to the poor retention. Hydrophilic interaction liquid chromatography (HILIC) is a more straightforward separation mode to address this problem. Herein, it is shown that separations in HILIC mode are equally efficient as for RP, providing a potential for very fast separations on short columns. This is not only facilitated by the low viscosity of the mobile phase compositions used, compared to typical RP eluents, but also due to higher column permeability. To exemplify this, baseline separations of uracil and cytosine are shown in less than 4 s and of Tamiflu and its main metabolite in less than 40 s, both under isocratic conditions. HILIC must therefore be considered having potential for high throughput purposes, and being an attractive candidate as the second separation dimension in 2-D HPLC.     

Inventory problems with perishable items: Fixed lifetimes and backlogging

Our model deals with a single-product and a single-stock location with Poisson demand. The replenishment leadtime from the external supplier is fixed. The lifetime of the product is also fixed, and aging is assumed to begin when the order is placed. When the age of a unit has reached its lifetime, the unit is useless and thus discarded from the system. The replenishment policy is assumed to be an order-up-to S-policy. Demand that cannot be met immediately is backordered. We consider three different cases where the service requirements are represented by: (1) backorder costs per unit, (2) a service level constraint, (3) backorder costs per unit and time unit. Cases 1 and 2 are solved exactly, while an approximation is developed for case 3. We show how the results from an earlier paper assuming lost sales can be used to solve the considered problems. Our results are compared to the results in a related paper considering (Q, r)-policies.     

Von-Neumann Finiteness and Reversibility in some Classes of Non-Associative Algebras

Algebras and Representation Theory - We investigate criteria for von-Neumann finiteness and reversibility in some classes of non-associative algebras. Types of algebras that are studied include...