Influence of Polarity and Activation Energy in Microwave–Assisted Organic Synthesis (MAOS)

The aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions that can be improved under microwaves. For this purpose, a computational study was carried out on a variety of reactions, which have been reported to be improved under microwave irradiation. This comprises six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate. In addition to this, in most cases, slower reacting systems observe a much greater improvement under microwave irradiation. Furthermore, for these reactions, the presence of a polar component in the reaction (solvent, reagent, susceptor, etc.) is necessary for strong coupling with the electromagnetic radiation. We also quantified that an activation energy of 20–30 kcal mol⁻¹ and a polarity (μ) between 7–20 D of the species involved in the process is required to obtain significant improvements under microwave irradiation.     

An accelerated minimal gradient method with momentum for strictly convex quadratic optimization

BIT Numerical Mathematics - In this article we address the problem of minimizing a strictly convex quadratic function using a novel iterative method. The new algorithm is based on the well-known...     

Kuratowski Convergence of Holomorphic Functions

The notion of Kuratowski convergence is applied to describe a kind of convergence in the context of holomorphic functions. We associate it to a convenient topology, explore its relation with the compact-open topology, thus providing a new set theoretic point of view of this classic topology, and present it in the framework of set-valued mappings.     

Self-Interactions of Strands and Sheets

Physical strands or sheets that can be modelled as curves or surfaces embedded in three dimensions are ubiquitous in nature, and are of fundamental importance in mathematics, physics, biology, and engineering. Often the physical interpretation dictates that self-avoidance should be enforced in the continuum model, i.e., finite energy configurations should not self-intersect. Current continuum models with self-avoidance frequently employ pairwise repulsive potentials, which are of necessity singular. Moreover the potentials do not have an intrinsic length scale appropriate for modelling the finite thickness of the physical systems. Here we develop a framework for modelling self-avoiding strands and sheets which avoids singularities, and which provides a way to introduce a thickness length scale. In our approach pairwise interaction potentials are replaced by many-body potentials involving three or more points, and the radii of certain associated circles or spheres. Self-interaction energies based on these many-body potentials can be used to describe the statistical mechanics of self-interacting strands and sheets of finite thickness.     

Letter: Models of Relativistic Particle with Curvature and Torsion Revisited

Models, describing relativistic particles, where Lagrangian densities depend linearly on both the curvature and the torsion of the trajectories, are revisited in D=3 space forms. The moduli spaces of trajectories are completely and explicitly determined using the Lancret program. The moduli subspaces of closed solitons in the three sphere are also determined.     

Vehicle density and velocity estimation on highways for on-ramp metering control

A scheme for vehicle density and velocity estimation in a stretch of highway based on a modified cell transmission model [C. F. Daganzo, Transportation Research, Part B, 28B(4),269–287, 1994. Elsevier is presented. The scheme is intended for use with on-ramp metering control algorithms, providing local knowledge of densities and velocities that is helpful to improve on-ramp metering control performance. Estimation of density is obtained by nonlinear estimators, while velocity estimation is obtained by gradient algorithms. There is one density–velocity estimator for free traffic flow and other for congested traffic flow. Both estimator schemes work in parallel. The final estimation of density and velocity results from a convex combination of the predictions of the two estimators. This combination depends on occupancy or density measurements at the boundaries of the stretch and is produced by a fuzzy inference system. Stability and convergence of the density and velocity estimation scheme is proved by Lyapunov based techniques. Simulation results comparing measured and estimated traffic data are presented. They confirm good performance of the estimators. Research sponsored by grants UNAM PAPIIT IN110403 and CONACYT 47583.     

Quotient normed cones

Given a normed cone (X, p) and a subconeY, we construct and study the quotient normed cone (X/Y,p) generated byY. In particular we characterize the bicompleteness of (X/Y, ‖·‖ ^p ,p) in terms of the bicompleteness of (X, p), and prove that the dual quotient cone ((X/Y)^*, || · ‖·‖^p,p) can be identified as a distinguished subcone of the dual cone (X ^*, || · ||_{p, u}). Furthermore, some parts of the theory are presented in the general setting of the spaceCL(X, Y) of all continuous linear mappings from a normed cone (X, p) to a normed cone (Y, q), extending several well-known results related to open continuous linear mappings between normed linear spaces.     

Neuropeptide imaging on an LTQ with vMALDI source: The complete ‘all-in-one’ peptidome analysis

Direct tissue imaging was performed on dissected insect tissue using a MALDI ion trap to visualize endogenous neuropeptides. Coupling tissue imaging to tandem MSⁿ allows for the identification of previously known species and the ability to identify new ones by de novo sequencing, as searchable databases for insects are sparse. Direct tissue imaging is an attractive technique for the study of neuropeptides as minimal sample preparation is required prior to mass spectrometry. We successfully identified neuropeptides present in the corpora cardiaca and allata of Acheta domesticus (the house cricket). Diagnostic fragments at low m/z were used to distinguish between lipids and neuropeptides. The distribution of peptides appears to be more differentially localized than that of phospholipids, which seem to be more evenly distributed within the tissue.