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.     

Amplifiers and Lasers in PCF Configurations

In this paper we will present an overview of the use of photonic crystal fibers as fiber amplifiers. We will describe the basic concepts of optical amplification, and how to do numerical modelling of such components. We will then identify advantages and disadvantages of amplifiers based on PCF technology compared to conventional fibers, and then go into greater detail on some of these specific applications, such as low pump power amplifiers, and high-power double-clad amplifiers and lasers.     

How many black holes fit on the head of a pin?

The Bekenstein–Hawking entropy of certain black holes can be computed microscopically in string theory by mapping the elusive problem of counting microstates of a strongly gravitating black hole to the tractable problem of counting microstates of a weakly coupled D-brane system, which has no event horizon, and indeed comfortably fits on the head of a pin. We show here that, contrary to widely held beliefs, the entropy of spherically symmetric black holes can easily be dwarfed by that of stationary multi-black-hole “molecules” of the same total charge and energy. Thus, the corresponding pin-sized D-brane systems do not even approximately count the microstates of a single black hole, but rather those of a zoo of entropically dominant multicentered configurations. Fourth Award in the 2007 Essay Competition of the Gravity Research Foundation.     

Industrial applications of excimer lasers

Possible industrial applications of excimer lasers are discussed.     

Acyclic congener of cucurbituril: synthesis and recognition properties

The cucurbit[n]uril (CB[n]) family of macrocycles occupies a prominent role in molecular recognition and self-assembly studies despite the current inability to access specific cucurbit[n]uril homologues, derivatives, and analogues by straightforward tailor-made synthetic procedures. In this paper, we explore an approach that circumvents the challenges posed by the tailor-made synthesis of macrocyclic CB[n] by preparing 1, which functions as an acyclic CB[6] congener. The o-xylylene connections to the glycoluril rings preorganize 1 into the (a,a,a,a)-1 conformation required for binding and reduce its tendency to undergo self-association. We surveyed the binding properties of 1 toward 16 amines (K(a) 相似文献   

Synthese und Röntgenstrukturanalyse des 8π-Elektronenringsystems S4N4O2Sn2(CH3)6 und des magnetische Verhalten von S4N4O2 und S8N8O4

Synthesis and X-Ray Structure Analysis of the 8π-Electron-Ring-System S₄N₄O₂Sn₂(CH₃)₆ and the Magnetic Properties of S₄N₄O₂ and S₈N₈O₄ S₄N₄O₂ reacts with N[Sn(CH₃)₃]₃ in a molar ratio of 1:1 to an eight-membered trimethyltin-substituted 8π-electron skeleton, S₄N₄O₂Sn₂(CH₃)₆. In contrast to known 6π-electronsystems this compound has tin atoms which are tetracoordinated. This was demonstrated on the basis of an x-ray analysis. S₄N₄O₂Sn₂(CH₃)₆ · 1/2 C₆H₆ crystallizes in the space group P2₁/c with a = 1396.0(4), b = 1190.3(4), c = 1256.7(3) pm, and β = 103.46(2)°. It was shown that the ability of coordination at the tin atom depends on the electron density. The magnetic properties of S₄N₄O₂ and S₈N₈O₄ were investigated by the Faraday method. The high diamagnetism in these ring compounds is caused by the π-electrons.     

An automated FTIR method for the routine quantitative determination of moisture in lubricants: An alternative to Karl Fischer titration

An accurate primary Fourier transform infrared (FTIR) method for the determination of moisture in mineral and ester based lubricants has been developed based on the extraction of moisture into dry acetonitrile. FTIR evaluation of acetonitrile extracts from new and used lubricants as well as common lubricant additives and contaminants which might co-extract indicated that phenolic constituents interfered significantly with moisture measurements. By measuring moisture at 3676 cm⁻¹ on the shoulder of the asymmetric OH stretching band, spectral interferences from extracted phenolic constituents were minimized. The spectra of calibration standards (0-2100 ppm), prepared by gravimetric addition of water to dry acetonitrile, were recorded in a 1000-μm CaF₂ transmission flow cell and produced linear standard curves having an S.D. of ∼±20 ppm. Lubricant sample preparation involved the vigorous shaking (20 min) of a 1:1.5 (w/v) mixture of lubricant and dry acetonitrile, centrifugation to separate the phases, acquisition of the FTIR spectrum of the upper acetonitrile layer, and subtraction of the spectrum of the dry acetonitrile used for extraction. A Continuous Oil Analyzer and Treatment (COAT^®) FTIR system was programmed to allow the automated analysis of acetonitrile extracts, and the methodology was validated by analyzing 58 new and used oils, independently analyzed by the Karl Fischer (KF) method. Linear regression of FTIR versus KF results for these oils produced a linear plot with a between-method S.D. of ±80 ppm. As implemented on the COAT^® system, this FTIR method is capable of analyzing 72 acetonitrile extracts/h and provides a high-speed alternative to the KF titrimetric procedures for the determination of water in lubricants.