Modeling,simulation and validation of material flow on conveyor belts

In this paper a model comparison approach based on material flow systems is investigated that is divided into a microscopic and a macroscopic model scale. On the microscopic model scale particles are simulated using a model based on Newton dynamics borrowed from the engineering literature. Phenomenological observations lead to a hyperbolic partial differential equation on the macroscopic model scale. Suitable numerical algorithms are presented and both models are compared numerically and validated against real-data test settings.     

A vanishing result for strictly p-convex domains

In view of Andreotti and Grauert (Bull Soc Math France 90:193–259, 1962) vanishing theorem for \(q\) -complete domains in \(\mathbb C ^{n}\) , we reprove a vanishing result by Sha (Invent Math 83(3):437–447, 1986), and Wu (Indiana Univ Math J 36(3):525–548, 1987), for the de Rham cohomology of strictly \(p\) -convex domains in \(\mathbb R ^n\) in the sense of Harvey and Lawson (The foundations of \(p\) -convexity and \(p\) -plurisubharmonicity in riemannian geometry. arXiv:1111.3895v1 [math.DG]). Our proof uses the \({L}^2\) -techniques developed by Hörmander (An introduction to complex analysis in several variables, 3rd edn. North-Holland Publishing Co, Amsterdam 1990), and Andreotti and Vesentini (Inst Hautes Études Sci Publ Math 25:81–130, 1965).     

Adaptive and multi-mining versions of the DM-GRASP hybrid metaheuristic

Metaheuristics represent an important class of techniques to solve, approximately, hard combinatorial optimization problems for which the use of exact methods is impractical. Some researches have been combining machine learning techniques with metaheuristics to adaptively guide and improve the search for near optimal solutions. An example of such development is the DM-GRASP, a hybrid version of the Greedy Randomized Adaptative Search Procedures (GRASP) metaheuristic which incorporates a data mining process. In this hybrid proposal, after executing half of the total number of iterations, the data mining process extracts patterns from an elite set of sub-optimal solutions for the optimization problem. These patterns present characteristics of near optimal solutions and can be used to guide the following half GRASP iterations in the search through the solution space. In this work, we explore new versions of the DM-GRASP metaheuristic to experiment, not a single activation, but multiple and adaptive executions of the data mining process during the metaheuristic execution. We also applied the data mining technique into a reactive GRASP to show that a more sophisticated and not memoryless GRASP approach can also benefit from the use of this technique. In order to evaluate these new proposals, we adopted the server replication for reliable multicast problem since the best known results for this problem were obtained by GRASP and DM-GRASP implementations. The computational experiments, comparing traditional GRASP, DM-GRASP, and the new proposals, showed that multiple and adaptive executions of the data mining process can improve the results obtained by the DM-GRASP hybrid metaheuristic—the new proposals were able to find better results in less computational time for the reliable multicast problem.     

Principal differential analysis of the Aneurisk65 data set

We explore the use of principal differential analysis as a tool for performing dimensional reduction of functional data sets. In particular, we compare the results provided by principal differential analysis and by functional principal component analysis in the dimensional reduction of three synthetic data sets, and of a real data set concerning 65 three-dimensional cerebral geometries, the AneuRisk65 data set. The analyses show that principal differential analysis can provide an alternative and effective representation of functional data, easily interpretable in terms of exponential, sinusoidal, or damped-sinusoidal functions and providing a different insight to the functional data set under investigation. Moreover, in the analysis of the AneuRisk65 data set, principal differential analysis is able to detect interesting features of the data, such as the rippling effect of the vessel surface, that functional principal component analysis is not able to detect.     

Reaction Mechanism of CO2 with Choline-Amino Acid Ionic Liquids: A Computational Study

Carbon capture and sequestration are the major applied techniques for mitigating CO2 emission. The marked affinity of carbon dioxide to react with amino groups is well known, and the amine scrubbing process is the most widespread technology. Among various compounds and solutions containing amine groups, in biodegradability and biocompatibility perspectives, amino acid ionic liquids (AAILs) are a very promising class of materials having good CO2 absorption capacity. The reaction of amines with CO2 follows a multi-step mechanism where the initial pathway is the formation of the C−N bond between the NH2 group and CO2. The added product has a zwitterionic character and can rearrange to give a carbamic derivative. These steps of the mechanism have been investigated in the present study by quantum mechanical methods by considering three ILs where amino acid anions are coupled with choline cations. Glycinate, L-phenylalanilate and L-prolinate anions have been compared with the aim of examining if different local structural properties of the amine group can affect some fundamental steps of the CO2 absorption mechanism. All reaction pathways have been studied by DFT methods considering, first, isolated anions in a vacuum as well as in a liquid continuum environment. Subsequently, the role of specific interactions of the anion with a choline cation has been investigated, analyzing the mechanism of the amine–CO2 reaction, including different coupling anion–cation structures. The overall reaction is exothermic for the three anions in all models adopted; however, the presence of the solvent, described by a continuum medium as well as by models, including specific cation- -anion interactions, modifies the values of the reaction energies of each step. In particular, both reaction steps, the addition of CO2 to form the zwitterionic complex and its subsequent rearrangement, are affected by the presence of the solvent. The reaction enthalpies for the three systems are indeed found comparable in the models, including solvent effects.     

Formation and decomposition of water clusters as observed in a triple quadrupole mass spectrometer

Water clustering up to mass 4000 has been observed using the Finnigan TSQ-700 electrospray mass spectrometer operating in either the normal or discharge modes with the capillary just above room temperature. The mechanism of cluster formation and structure has been studied by changing instrumental parameters including capillary temperature, auxiliary gas flow, and tube lens (skimmer) voltage. As expected, and in agreement with earlier work, enhanced abundances were observed at clusters of n = 21 and 28 molecules of water. Abundances of these same clusters are enhanced after fragmentation of higher mass clusters by MS/MS. Existing models including the clathrate structure are examined and it is suggested that with the exception of the structures at n = 21 and 28, the clusters are based on ice I _c . Also in agreement with previous work, water clusters were found to contain both protons and ammonium ions and the presence of the latter was proved by accurate mass measurement. In one case, these ions also attached to decomposition products formed by the discharge from traces of residual polyethylene glycol.     

Vinyllithiums from butyl-vinyl tellurides and bis-vinyl tellurides

Butyl vinyl tellurides and bis-vinyl tellurides furnish vinyllithiums with retention of configuration in good yields upon treatment with n-butyllithium at −78°C.     

Exponential Convergence to Equilibrium for Kinetic Fokker-Planck Equations

A class of linear kinetic Fokker-Planck equations with a non-trivial diffusion matrix and with periodic boundary conditions in the spatial variable is considered. After formulating the problem in a geometric setting, the question of the rate of convergence to equilibrium is studied within the formalism of differential calculus on Riemannian manifolds. Under explicit geometric assumptions on the velocity field, the energy function and the diffusion matrix, it is shown that global regular solutions converge in time to equilibrium with exponential rate. The result is proved by estimating the time derivative of a modified entropy functional, as recently proposed by Villani. For spatially homogeneous solutions the assumptions of the main theorem reduce to the curvature bound condition for the validity of logarithmic Sobolev inequalities discovered by Bakry and Emery. The result applies to the relativistic Fokker-Planck equation in the low temperature regime, for which exponential trend to equilibrium was previously unknown.