Third-order tensor potentials for the Riemann and Weyl tensors

The representations of the Riemann and the Weyl tensors of a four-dimensional Riemannian manifold through covariant derivatives of third-order potentials are examined in detail. The Weyl tensor always admits a completely general representation whereas the Riemann tensor does not. Nevertheless there exists a class of Riemannian manifolds whose Riemann tensors may be calculated in terms of potentials; in this connection, specific examples are exhibited explicitly. The possibility of introducing gauges on the potentials is reexamined in connection with the previous result. New properties of the representations are also discussed.     

Solution phase synthesis of a library of tetrasubstituted pyrrole amides

An efficient strategy for the solution-phase parallel synthesis of a library of pyrrole-amides is described. Key reactions include functional homologation of beta-ketoesters with a set of aldehydes followed by oxidation to produce a series of differently substituted 1,4-dicarbonyl compounds. Rapid cyclization using a microwave-assisted Paal-Knorr reaction provided a set of 24 pyrrole esters that were further functionalized through a trimethylaluminum-mediated aminolysis to obtain a larger library of 288 diverse pyrrole-3-amides. The tetrasubstitution allows a good exploration of the chemical space around the central pyrrole core. The last step was entirely automated with a Bohdan Myriad personal synthesizer.     

RBFOpt: an open-source library for black-box optimization with costly function evaluations

We consider the problem of optimizing an unknown function given as an oracle over a mixed-integer box-constrained set. We assume that the oracle is expensive to evaluate, so that estimating partial derivatives by finite differences is impractical. In the literature, this is typically called a black-box optimization problem with costly evaluation. This paper describes the solution methodology implemented in the open-source library RBFOpt, available on COIN-OR. The algorithm is based on the Radial Basis Function method originally proposed by Gutmann (J Glob Optim 19:201–227, 2001.  https://doi.org/10.1023/A:1011255519438), which builds and iteratively refines a surrogate model of the unknown objective function. The two main methodological contributions of this paper are an approach to exploit a noisy but less expensive oracle to accelerate convergence to the optimum of the exact oracle, and the introduction of an automatic model selection phase during the optimization process. Numerical experiments show that RBFOpt is highly competitive on a test set of continuous and mixed-integer nonlinear unconstrained problems taken from the literature: it outperforms the open-source solvers included in our comparison by a large amount, and performs slightly better than a commercial solver. Our empirical evaluation provides insight on which parameterizations of the algorithm are the most effective in practice. The software reviewed as part of this submission was given the Digital Object Identifier (DOI)  https://doi.org/10.5281/zenodo.597767.     

Representation of MV-algebras by regular ultrapowers of [0, 1]

We present a uniform version of Di Nola Theorem, this enables to embed all MV-algebras of a bounded cardinality in an algebra of functions with values in a single non-standard ultrapower of the real interval [0,1]. This result also implies the existence, for any cardinal α, of a single MV-algebra in which all infinite MV-algebras of cardinality at most α embed. Recasting the above construction with iterated ultrapowers, we show how to construct such an algebra of values in a definable way, thus providing a sort of “canonical” set of values for the functional representation.     

An integral formulation procedure for the solutions to Helmholtz's equation in spherically symmetric media

Starting from Helmholtz's equation in inhomogeneous media, the associated radial second‐order equation is investigated through a Volterra integral equation. First the integral equation is considered in a sphere. Boundedness, uniqueness and existence of the (regular) solution are established and the series form of the solution is provided. An estimate is determined for the error arising when the series is truncated. Next the analogous problem is considered for a spherical layer. Again, boundedness, uniqueness and existence of two base solutions are established and error estimates are determined. The procedure proves more effective in the sphere. Copyright © 2009 John Wiley & Sons, Ltd.     

Extended formulations in combinatorial optimization

This survey is concerned with the size of perfect formulations for combinatorial optimization problems. By “perfect formulation”, we mean a system of linear inequalities that describes the convex hull of feasible solutions, viewed as vectors. Natural perfect formulations often have a number of inequalities that is exponential in the size of the data needed to describe the problem. Here we are particularly interested in situations where the addition of a polynomial number of extra variables allows a formulation with a polynomial number of inequalities. Such formulations are called “compact extended formulations”. We survey various tools for deriving and studying extended formulations, such as Fourier’s procedure for projection, Minkowski-Weyl’s theorem, Balas’ theorem for the union of polyhedra, Yannakakis’ theorem on the size of an extended formulation, dynamic programming, and variable discretization. For each tool that we introduce, we present one or several examples of how this tool is applied. In particular, we present compact extended formulations for several graph problems involving cuts, trees, cycles and matchings, and for the mixing set, and we present the proof of Fiorini, Massar, Pokutta, Tiwary and de Wolf of an exponential lower bound for the cut polytope. We also present Bienstock’s approximate compact extended formulation for the knapsack problem, Goemans’ result on the size of an extended formulation for the permutahedron, and the Faenza-Kaibel extended formulation for orbitopes.     

Interactions at the surface of organophilic-modified laponites: a multinuclear solid-state NMR study

Organically modified clays are largely employed in the preparation of nanostructured materials. The structural and dynamic characterization of the clay surface appears very important in the perspective of understanding the molecular mechanisms determining the improvement of the material properties. To this aim, in this work, a synthetic clay, Laponite, was studied in its untreated hydrophilic Na+-form, after ion exchange with alkylammonium cations and after subsequent grafting reaction with an alkoxysilane. These three samples were characterized by IR, SEM, TGA, and X-ray techniques and were deeply investigated by means of a wide combination of 29Si, 13C, and 1H high- and low-resolution solid-state NMR experiments. The grafting reaction with alkoxysilanes, occurring at the clay platelet edges, resulted in a reduction of the clay inter-platelet distances, and in an increased disorder in both the arrangement of the platelets and the conformational structure of the intercalated organic cation chains, probably due to the relative twisting of adjacent platelets.     

Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields

Lengthy molecular dynamics (MD) simulations were performed at constant atmospheric pressure and different temperatures for the series of the 4-n-alkyl-4'-cyanobiphenyls (nCB) with n = 6, 7, and 8. The accurate atomistic force field (Bizzarri, M.; Cacelli, I.; Prampolini, G; Tani, A. J. Phys. Chem. A 2004, 108, 10336), successfully employed to reproduce thermodynamic and transport properties of the 5CB molecule, has here been extended to higher homologues. Nematic and isotropic phases were found for all members of the series, and also, a smectic phase was (tentatively) identified for 8CB at 1 atm and 300 K. Transition temperatures reproduce the experimental values within +/-10 K. Also, structural properties as second and fourth rank orientational order parameters are in good agreement with the corresponding experimental quantities. This means that the well-known odd-even effect, observed for many properties along the nCB series, is well reproduced, despite the narrow range of oscillations, e.g., in clearing temperatures. A detailed analysis of the correlation between molecular properties and odd-even effects is presented.