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.     

Probing the Catalytic Activity of Reduced Graphene Oxide Decorated with Au Nanoparticles Triggered by Visible Light

Hybrid materials in which reduced graphene oxide (rGO) is decorated with Au nanoparticles (rGO–Au NPs) were obtained by the in situ reduction of GO and AuCl₄^?_(aq) by ascorbic acid. On laser excitation, rGO could be oxidized as a result of the surface plasmon resonance (SPR) excitation in the Au NPs, which generates activated O₂ through the transfer of SPR‐excited hot electrons to O₂ molecules adsorbed from air. The SPR‐mediated catalytic oxidation of p‐aminothiophenol (PATP) to p,p′‐dimercaptoazobenzene (DMAB) was then employed as a model reaction to probe the effect of rGO as a support for Au NPs on their SPR‐mediated catalytic activities. The increased conversion of PATP to DMAB relative to individual Au NPs indicated that charge‐transfer processes from rGO to Au took place and contributed to improved SPR‐mediated activity. Since the transfer of electrons from Au to adsorbed O₂ molecules is the crucial step for PATP oxidation, in addition to the SPR‐excited hot electrons of Au NPs, the transfer of electrons from rGO to Au contributed to increasing the electron density of Au above the Fermi level and thus the Au‐to‐O₂ charge‐transfer process.     

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...     

A monotone iterative scheme for a nonlinear second order equation based on a generalized anti–maximum principle

In this paper, a generalized anti–maximum principle for the second order differential operator with potentials is proved. As an application, we will give a monotone iterative scheme for periodic solutions of nonlinear second order equations. Such a scheme involves the L^p norms of the growth, 1 ≤ p ≤ ∞, while the usual one is just the case p = ∞.     

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.     

Some notes on the big trip

The big trip is a cosmological process thought to occur in the future by which the entire universe would be engulfed inside a gigantic wormhole and might travel through it along space and time. In this Letter we discuss different arguments that have been raised against the viability of that process, reaching the conclusions that the process can actually occur by accretion of phantom energy onto the wormholes and that it is stable and might occur in the global context of a multiverse model. We finally argue that the big trip does not contradict any holographic bounds on entropy and information.