Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

Die Kolloidchemie des Tabakmosaikvirus

Ohne Zusammenfassung übersetzt von H. Kauffmann (Leipzig).     

A high‐resolution scheme for low Mach number flows

A method for computing low Mach number flows using high‐resolution interpolation and difference formulas, within the framework of the Marker and Cell (MAC) scheme, is presented. This increases the range of wavenumbers that are properly resolved on a given grid so that a sufficiently accurate solution can be obtained without extensive grid refinement. Results using this scheme are presented for three problems. The first is the two‐dimensional Taylor–Green flow which has a closed form solution. The second is the evolution of perturbations to constant‐density, plane channel flow for which linear stability solutions are known. The third is the oscillatory instability of a variable density plane jet. In this case, unless the sharp density gradients are resolved, the calculations would breakdown. Under‐resolved calculations gave solutions containing vortices which grew in place rather than being convected out. With the present scheme, regular oscillations of this instability were obtained and vortices were convected out regularly. Stable computations were possible over a wider range of sensitive parameters such as density ratio and co‐flow velocity ratio. Copyright © 2004 John Wiley Sons, Ltd.     

Multi-Item Scheduling by Benders' Decomposition

Scheduling the production of several items requires the determination of production quantities in different periods in the presence of resource constraints. Several approximate and heuristic algorithms have been proposed to solve this problem. However, no method for finding an optimal solution has as yet been developed. It is shown that the problem may be solved advantageously using Benders' decomposition. The subproblem in Benders' decomposition is shown to be a transportation problem, and some strategies for solving the master problem are indicated. The paper concludes with a sample problem demonstrating the application of the method.     

Laser writing techniques for photomask fabrication using a femtosecond laser

Photomasks are the backbone of microfabrication industries. Currently they are fabricated by a lithographic process, which is very expensive and time consuming since it is a multi-step process. These issues can be addressed by fabricating photomasks by direct femtosecond laser writing, which is a single-step process and comparatively cheaper and faster than lithography. In this paper we discuss our investigations on the effect of two types of laser writing techniques, namely front- and rear-side laser writing, with regard to the feature size and the edge quality of a feature. It is proved conclusively that for the patterning of masks, front-side laser writing is a better technique than rear-side laser writing with regard to smaller feature size and better edge quality. Moreover the energy required for front-side laser writing is considerably lower than that for rear-side laser writing. Received: 22 May 2001 / Accepted: 14 September 2001 / Published online: 17 October 2001     

Distances between oriented curves in geometric modeling

We consider the choice of a functional to measure the distance between two parametric curves. We identify properties of such a distance functional that are important for geometric design. Several popular definitions of distance are examined, and new functionals are presented which satisfy the desired properties. This revised version was published online in August 2006 with corrections to the Cover Date.     

Multiple recurrence and infinite measure preserving odometers

A family of infinite measure preserving odometers is presented which exhibit examples ofp-recurrent but notp+1-recurrent ergodic transformations for everyp>1.     

Optimization of in-vacuo template-stripped Pt surfaces via UHV STM

A recently demonstrated [1] in-vacuo template-stripping process is applied to the study of platinum films stripped from ultra-flat silicon-oxide surfaces. Template-stripped (TS) Pt surfaces, prepared with a range of post-deposition annealing times prior to being stripped from the templating surface in an ultra-high vacuum (UHV) environment, are examined by UHV scanning tunneling microscopy (STM). These studies reveal that without post-deposition annealing, TS Pt surfaces are largely made up of poorly-ordered, granular nanostructures undesirable for many applications. The post-deposition annealing treatments explored in the study result in the emergence and continuous growth of large smooth crystallites. Issues with crystallite orientation relative to the TS surface and artefacts arising as a result of the epoxy used in the template-stripping process are presented and discussed in relation to optimizing the template-stripping procedure for specific applications such as self-assembled monolayer (SAM) formation for molecular electronics. PACS 68.37.Ef; 68.47.De; 68.55.Jk; 81.05.Bx; 81.15.Ef     

Viscoelastic properties of nanostructured natural rubber/polystyrene interpenetrating polymer networks

The effects of the blend ratio and initiating system on the viscoelastic properties of nanostructured natural rubber/polystyrene‐based interpenetrating polymer networks (IPNs) were investigated in the temperature range of ?80 to 150 °C. The studies were carried out at different frequencies (100, 50, 10, 1, and 0.1 Hz), and their effects on the damping and storage and loss moduli were analyzed. In all cases, tan δ and the storage and loss moduli showed two distinct transitions corresponding to natural rubber and polystyrene phases, which indicated that the system was not miscible on the molecular level. However, a slight inward shift was observed in the IPNs, with respect to the glass‐transition temperatures (T_g's) of the virgin polymers, showing a certain degree of miscibility or intermixing between the two phases. When the frequency increased from 0.1 to 100 Hz, the T_g values showed a positive shift in all cases. In a comparison of the three initiating systems (dicumyl peroxide, benzoyl peroxide, and azobisisobutyronitrile), the dicumyl peroxide system showed the highest modulus. The morphology of the IPNs was analyzed with transmission electron microscopy. The micrographs indicated that the system was nanostructured. An attempt was made to relate the viscoelastic behavior to the morphology of the IPNs. Various models, such as the series, parallel, Halpin–Tsai, Kerner, Coran, Takayanagi, and Davies models, were used to model the viscoelastic data. The area under the linear loss modulus curve was larger than that obtained by group contribution analysis; this showed that the damping was influenced by the phase morphology, dual‐phase continuity, and crosslinking of the phases. Finally, the homogeneity of the system was further evaluated with Cole–Cole analysis. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 1680–1696, 2003