A combined fluid dynamic and chemical model to investigate the laser induced plasma expansion

In this paper a theoretical model to study the time and space evolution of the plasma generated during the interaction between a KrF laser and a Ti surface has been developed. An optimisation of the initial parameters in the continuous evaporation approximation, such as temperature (T₀), rate production of matter (z_d), velocity (v₀) and ionization degree (), has been carried out to reproduce the experimental profiles obtained by time and space resolved laser induced plasma spectroscopy. The best initial conditions have been found by Downhill simplex method and their effects on the plasma evolution have been discussed. PACS 47.70.Fw; 52.25.Dg; 52.38.Mf; 82.20.Wt     

Moving the frontiers in solution and solid-state bioNMR

A major research field in mechanistic systems biology is represented by the development of methods for investigating the structural and dynamic features of systems with multiple interacting components, in order to understand their function. A combination of NMR techniques can be used in such respect, among which the employment of paramagnetic metal ions, ¹³C direct detection, and solid-state NMR, possibly supported by other techniques like small angle X-ray scattering. Among the results, the information on the conformational heterogeneity experienced by multicomponent systems in solution can be mentioned. The structural and functional characterization of large biological systems, not affordable with standard solution NMR techniques, can be tackled through a synergistic use of solution and MAS solid-state NMR. ¹³C direct detection NMR spectroscopy is on the other hand advantageous for improving the quality and quantity of observed nuclear signals, for their intrinsically smaller linewidths and larger signal breadth. Details on these approaches are reviewed here.     

Defining and optimizing algorithms for neighbouring particle identification in SPH fluid simulations

Lagrangian particle methods such as smoothed particle hydrodynamics (SPH) are very demanding in terms of computing time for large domains. Since the numerical integration of the governing equations is only carried out for each particle on a restricted number of neighbouring ones located inside a cut‐off radius r_c, a substantial part of the computational burden depends on the actual search procedure; it is therefore vital that efficient methods are adopted for such a search. The cut‐off radius is indeed much lower than the typical domain's size; hence, the number of neighbouring particles is only a little fraction of the total number. Straightforward determination of which particles are inside the interaction range requires the computation of all pair‐wise distances, a procedure whose computational time would be unpractical or totally impossible for large problems. Two main strategies have been developed in the past in order to reduce the unnecessary computation of distances: the first based on dynamically storing each particle's neighbourhood list (Verlet list) and the second based on a framework of fixed cells. The paper presents the results of a numerical sensitivity study on the efficiency of the two procedures as a function of such parameters as the Verlet size and the cell dimensions. An insight is given into the relative computational burden; a discussion of the relative merits of the different approaches is also given and some suggestions are provided on the computational and data structure of the neighbourhood search part of SPH codes. Copyright © 2008 John Wiley & Sons, Ltd.     

The Relevance of the Collaborative Effect in Determining the Performances of Photorefractive Polymer Materials

A derivative of 2‐methylindole, 3‐[2‐(4‐nitrophenyl)ethenyl]‐1‐allyl‐2‐methylindole, NPEMI‐A, is studied for its photoconductivity and photorefractivity behaviour. Its blends with the organic polymer poly‐(2,3‐dimethyl‐N‐vinylindole), PVDMI, are also investigated. Due to the expected and devised mutual solubility of the two components of the blends, it is possible to carry out measurements with the weight percent of the chromophore NPEMI‐A changing from zero to 100. Films were produced by a squeezing process between two ITO‐covered glass sheets. No opacity phenomena, that are so common for many other organic blends due to the segregation of the dissolved chromophore, are observed. The photorefractive optical gain Γ₂ is obtained as a function of the chromophore content. Differential scanning calorimetry measurements (DSC) are also carried out to obtain the whole change of the glass transition temperature T_g as a function of the amount of chromophore contained in the blends. From the experimental trend of T_g a meaningful quantitative estimate of the value of the electrostatic interactions acting in the studied blends, is obtained. The importance of the value of T_g, and of the electrostatic interactions, in determining the extent of the photorefractivity is clearly evident. The results are compared for NPEMI‐A (Γ₂=210 cm^?1) and for NPEMI‐E (Γ₂ ≈ 2000 cm^?1) that has a N‐2‐ethylhexyl group instead of a N‐allyl group. The Pockels and Kerr contributions and—for the first time—a “collaborative effect” of the photorefractivity of NPEMI‐A are distinguished and quantitatively evaluated.     

Decreasing the oxidative potential of TiO(2) nanoparticles through modification of the surface with carbon: a new strategy for the production of safe UV filters

A safe UV filter may be obtained by inhibiting the photo-generation of free radicals through modification of the surface of TiO(2) nanoparticles with carbon.     

A recipe for finding good solutions to MINLPs

Finding good (or even just feasible) solutions for Mixed-Integer Nonlinear Programming problems independently of the specific problem structure is a very hard but practically important task, especially when the objective and/or the constraints are nonconvex. With this goal in mind, we present a general-purpose heuristic based on Variable Neighborhood Search, Local Branching, a local Nonlinear Programming algorithm and Branch-and-Bound. We test the proposed approach on MINLPLib, comparing with several existing heuristic and exact methods. An implementation of the proposed heuristic is freely available and can employ all NLP/MINLP solvers with an AMPL interface as the main search tools.     

Practical strategies for generating rank-1 split cuts in mixed-integer linear programming

In this paper we propose practical strategies for generating split cuts, by considering integer linear combinations of the rows of the optimal simplex tableau, and deriving the corresponding Gomory mixed-integer cuts; potentially, we can generate a huge number of cuts. A key idea is to select subsets of variables, and cut deeply in the space of these variables. We show that variables with small reduced cost are good candidates for this purpose, yielding cuts that close a larger integrality gap. An extensive computational evaluation of these cuts points to the following two conclusions. The first is that our rank-1 cuts improve significantly on existing split cut generators (Gomory cuts from single tableau rows, MIR, Reduce-and-Split, Lift-and-Project, Flow and Knapsack cover): on MIPLIB instances, these generators close 24% of the integrality gap on average; adding our cuts yields an additional 5%. The second conclusion is that, when incorporated in a Branch-and-Cut framework, these new cuts can improve computing time on difficult instances.