A review on machine learning algorithms for the ionic liquid chemical space

There are thousands of papers published every year investigating the properties and possible applications of ionic liquids. Industrial use of these exceptional fluids requires adequate understanding of their physical properties, in order to create the ionic liquid that will optimally suit the application. Computational property prediction arose from the urgent need to minimise the time and cost that would be required to experimentally test different combinations of ions. This review discusses the use of machine learning algorithms as property prediction tools for ionic liquids (either as standalone methods or in conjunction with molecular dynamics simulations), presents common problems of training datasets and proposes ways that could lead to more accurate and efficient models.

In this review article, the authors discuss the use of machine learning algorithms as tools for the prediction of physical and chemical properties of ionic liquids.     

GDME-based methodology for the determination of free formaldehyde in cosmetics and hygiene products containing formaldehyde releasers

Analytical and Bioanalytical Chemistry - Formaldehyde is often applied in the industrial production of different products, such as textiles, insulation materials, or cosmetics, due to its...     

Category with a natural cone

Generally, in homotopy theory a cylinder object (or, its dual, a path object) is used to define homotopy between morphisms, and a cone object is used to build exact sequences of homotopy groups. Here, an axiomatic theory based on a cone functor is given. Suspension objects are associated to based objects and cofibrations, obtaining homotopy groups referred to an object and relative to a cofibration, respectively. Exact sequences of these groups are built. Algebraic and particular examples are given. We point out that the main results of this paper were already stated in [3], and the purpose of this article is to give full details of the foregoing.     

The prediction of coal properties using compressed infrared data from osculating polynomials

Reduction of the representation of infrared spectra from coal samples by osculating polynomials of degree nine is discussed. The reduced representation contains polynomial coefficients of order zero to four. Mathematical models of the original spectra are obtained by linear combination of the coefficients. These compressed models are statistically correlated to coal properties, namely, volatile matter, fixed carbon, ash content, heating value, hydrogen, carbon, sulphur, nitrogen, and maximum vitrinite reflectance, and the results are compared with those previously obtained from second derivatives of the same spectra. The use of compressed data, while giving slightly better correlations for some of the properties, has the advantage of requiring less computational time.     

A nodal coupling of finite and boundary elements

This article presents and analyzes a simple method for the exterior Laplace equation through the coupling of finite and boundary element methods. The main novelty is the use of a smooth parametric artificial boundary where boundary elements fit without effort together with a straight approximate triangulation in the bounded area, with the coupling done only in nodes. A numerically integrated version of the algorithm is also analyzed. Finally, an isoparametric variant with higher order is proposed. © 2003 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 19: 555–570, 2003     

Microperforated insertion units: An alternative strategy to design microperforated panels

Microperforated panels (MPPs) coupled to a rigid wall have been proposed recently as an alternative to porous absorbers in situations having concerns with bacterial contamination and small particles discharge, like food, pharmaceutical and microelectronic industries. There exists also an increasing interest for MPP absorbers in the transportation industry and civil engineering. In general, an optimally designed MPP with good broadband absorption requires many submillimetric holes distributed over a panel of also submillimetric thickness. Such thin plates or foils become so fragile that they need to be protected from mechanical damage. In this paper, an alternative strategy is investigated which allows the design of MPPs with panels of millimetric thickness while maintaining their acoustic performance. These absorbers, named microperforated insertion units (MIUs), avoid the structural problems of the classical MPPs. An assessment of the sound absorption properties of these structures is presented. Comparisons between calculations and measurements are also made under two experimental conditions: plane waves at normal incidence (impedance tube) and free field (anechoic room).