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.     

Structural verification of a tetrahydrotetrazole compound

Tetrahydrotetrazoles are five‐membered‐ring heterocycles containing four contiguous saturated nitrogen atoms. Very few examples of such compounds have been reported in the literature. Our previous attempt at the synthesis of a member of this class of compound suggested that the N—N bonds may be more labile than expected. This finding raised the question as to whether the structures of any of the previously reported tetrahydrotetrazoles had been properly assigned. We have reproduced the synthesis of a reported tetrahydrotetrazole, namely 1,2‐di‐tert‐butyl 3‐phenyl‐1H,2H,3H,10bH‐[1,2,3,4]tetrazolo[5,1‐a]isoquinoline‐1,2‐dicarboxylate, C₂₅H₃₀N₄O₄, and have now confidently confirmed its structure via X‐ray crystallography. However, while sufficiently stable in the crystal phase, we discovered that it remains very labile in solution (having a half‐life of only 15 min at 20 °C in CDCl₃). A tentative reaction pathway for its dissociation based on ¹H NMR spectral evidence is provided.     

Gas adsorption in mcm-41 porous silicas dynamic measurements using sans

The European Physical Journal E - The isothermal gas adsorption of two hexane isomers (n-hexane and cyclohexane) in the mesopores of MCM-41 silica have been investigated by small angle neutron...     

Mathematical Modeling, Control, Computer Simulation and Laboratory Experiments of a Spatial Servopneumatic Parallel Robot

In this paper, the special construction of a parallel robot, called spatial servopneumatic multi-axis test facility, will be discussed. The investigations include the following aspects: (i) the laboratory set-up of the robot, (ii) various results obtained in laboratory experiments, taking into account quite different control algorithms and command-input signals, (iii) a comparison of the laboratory experiments with the computer simulations of Part I of this paper, and ({vi}) a quality check of the results compared with the cost of the different controller realizations. The results of both the computer simulations and the laboratory experiments show: (i) The dynamic behavior of the parallel structure can be tremendously improved by using sophisticated nonlinear control algorithms. (ii) This improvement has to be paid by a drastically increased amount of work for deriving the model equations and control algorithms, and by augmented hardware cost of the sensing elements and controller electronics. (iii) Carefully developed model equations and identified model parameters provide theoretical models of the complex parallel structure that are very close to reality. This enables the design engineer to systematically investigate constructive alternatives of the design parameters, sensor and actuator concepts, and control strategies of the MAP prior to their hardware realization.This work has been supported by the German Science Foundation (DFG) under Contract No. Ha 1666/6-3.     

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.     

Control of the block copolymer morphology in templated epoxy thermosets

It has been found that by the addition of low concentrations of an amphiphilic block copolymer to an epoxy resin, novel disordered morphologies can be formed and preserved through curing. This article will focus on characterizing the influence of the block copolymer and casting solvent on the templated morphology achieved in the thermoset sample. The ultimate goal of this work is to determine the parameters that would control the microphase morphology produced. Epoxy resins blended with a series of amphiphilic block copolymers based on hydrogenated polyisoprene (polyethylene-alt-propylene or PEP) and polyethylene oxide (PEO), specifically, were investigated. In this article, the cure-induced order–order phase transition from the spherical to wormlike micelle morphology will also be discussed. It is proposed that the formation of the wormlike micelle structure from the spherical micelle structure is similar to the phase transition behavior that occurs in dilute block copolymer solutions as a function of the influence of the solvent on micelle morphology. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 3338–3348, 2007     

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.