Estimation of viscosities of 1-alkyl-3-methylimidazolium ionic liquids over a range of temperatures using a simple correlation

In this study, a new correlation is proposed for estimating 1-alkyl-3-methylimidazolium ionic liquid (IL) viscosities at different temperatures and atmospheric pressure. Since ILs are rather novel, many of their physical properties are still unavailable. Because of this limitation, the aim of this work was to propose a correlation with a new insight and approach, which requires a minimum number of physical properties as input parameters. In addition to minimal dependency on physical properties, further goals in the development of the model were generality, ease-of-use, simplicity and high accuracy. A total of 2073 literature viscosity datapoints at different temperatures for 38 different ILs were used and a correlation was developed which satisfied the above-mentioned goals. The IL viscosity models of Lazzús and Pulgar-Villarroel, and Gardas and Coutinho were compared to the proposed correlation. More reliable results were obtained by the proposed relation in comparison to literature models.     

Network topology of deeply supercooled water

Empirical potential structure refinements have been made to recent high-energy x-ray diffraction data, providing molecular models of deeply supercooled water. The average O-O coordination number is found to drop from 5.13 at 293?K to 4.85 at 244?K, within 3.5?Å. Triplet O-O-O bond angle distributions reveal a broad peak centred at 96.4° at 293?K which shifts to 100.0° at 244?K, indicative of the local geometry becoming increasingly tetrahedral with decreasing temperature. However, although the number of non-bonded interstitial molecules between the first and second shells is depleted upon cooling, the number of interstitial molecules forming triplets that are embedded within the hydrogen bonded tetrahedral network at θ_OOO?=?53°, remains constant. This is consistent with previous observations of an invariant O-O coordination number with temperature (4.24 out to 3.3?Å) and corresponds to non-bonded molecules positioned at close to half the ideal tetrahedral angle. Both -O-O-O- and hydrogen-bonded -O-H-O- ring length distributions show increases in 6 and 7-membered rings upon supercooling. This is concomitant with a shift and increase in intensity of peaks at r₄ ～8.7?Å and r₅ ～10.8?Å in the oxygen-oxygen pair distribution function, which in the models correspond to correlations between adjacent and next-nearest-neighbour hydrogen-bonded rings.     

Time‐dependent finite element simulations of a shear‐thinning viscoelastic fluid with application to blood flow

A new finite element method is developed to simulate time‐dependent viscoelastic shear‐thinning flows characterized by the generalized Oldroyd‐B model. The focus of the algorithm is improved stability through a free‐energy dissipative scheme by using low‐order piecewise‐constant finite element approximations for stress. The algorithm is further modified by incorporating a pressure‐projection method, a DG‐upwinding scheme, a symmetric interior penalty DG method to solve the elliptic pressure‐update equation and a geometric multigrid preconditioner. The improved stability and cost to accuracy is compared when using higher order discontinuous bilinear approximation, where in addition, we consider the influence of a slope limiter for these elements. The algorithm is applied to the 2D start‐up‐driven cavity problem, and the stability of the free energy is illustrated and compared between element choices. An application of the model to modelling blood in small arterioles and channels is considered by simulating pulsatile blood flow through a stenotic arteriole. The individual influences of viscoelasticity and shear‐thinning within the generalized Oldroyd‐B model are investigated by comparing results to the Newtonian, generalized Newtonian and Oldroyd‐B models. Copyright © 2014 John Wiley & Sons, Ltd.     

Simple Equations Method (SEsM): Algorithm,Connection with Hirota Method,Inverse Scattering Transform Method,and Several Other Methods

The goal of this article is to discuss the Simple Equations Method (SEsM) for obtaining exact solutions of nonlinear partial differential equations and to show that several well-known methods for obtaining exact solutions of such equations are connected to SEsM. In more detail, we show that the Hirota method is connected to a particular case of SEsM for a specific form of the function from Step 2 of SEsM and for simple equations of the kinds of differential equations for exponential functions. We illustrate this particular case of SEsM by obtaining the three- soliton solution of the Korteweg-de Vries equation, two-soliton solution of the nonlinear Schrödinger equation, and the soliton solution of the Ishimori equation for the spin dynamics of ferromagnetic materials. Then we show that a particular case of SEsM can be used in order to reproduce the methodology of the inverse scattering transform method for the case of the Burgers equation and Korteweg-de Vries equation. This particular case is connected to use of a specific case of Step 2 of SEsM. This step is connected to: (i) representation of the solution of the solved nonlinear partial differential equation as expansion as power series containing powers of a “small” parameter ϵ; (ii) solving the differential equations arising from this representation by means of Fourier series, and (iii) transition from the obtained solution for small values of ϵ to solution for arbitrary finite values of ϵ. Finally, we show that the much-used homogeneous balance method, extended homogeneous balance method, auxiliary equation method, Jacobi elliptic function expansion method, F-expansion method, modified simple equation method, trial function method and first integral method are connected to particular cases of SEsM.     

Evaluation of RBFs for volume data interpolation in CFD

A greedy method for choosing an optimum reduced set of control points is integrated with RBF interpolation and evaluated for the purpose of interpolating large‐volume data sets in CFD. Given a function defined at a set of points, the greedy method selects a small subset of these points that is sufficient to keep the interpolation error at all the remaining points below a chosen bound. This is equivalent to a type of data compression and would have useful storage, post‐processing, and computational applications in CFD. To test the method in terms of both the point selection scheme and the suitability of reduced control point volume interpolation, a trial application of the interpolation to velocity fields in CFD volume meshes is considered. To optimise the point selection process, and attempt to be able to capture multiple length scales, a variable support radius formulation has also been included. Structured and unstructured mesh cases are considered for aerofoils, a wing case and a wing‐body case. For smooth volume functions, the method is shown to work well, producing accurate velocity interpolations using a very small number of the cells in the mesh. For general complex fields including large gradients, the method is still shown to be effective, although large gradients require more interpolation points to be used.Copyright © 2013 John Wiley & Sons, Ltd.     

Glutamine: fructose-6-phosphate amidotransferase (GFAT): homology modelling and designing of new inhibitors using pharmacophore and docking based hierarchical virtual screening protocol

Glutamine: fructose-6-phosphate amidotransferase (GFAT), also termed GFPT1 and GFAT1, catalyzes the first committed step of the hexosamine biosynthesis pathway in mammals and consequently plays an important role in type 2 diabetes. In the present study, a combination of pharmacophore modelling, homology modelling, and molecular docking analysis was performed to design new glutamine competitive inhibitors of human GFAT, and to investigate important interaction details of inhibitor molecules. A pharmacophore model of GFAT inhibitors was developed, subsequently validated, and utilized for the screening by the PHASE database to identify new molecules. Afterwards, homology modelling was performed to construct the glutamine-binding site of the GFAT protein. The modelled active site was utilized to dock the studied molecules to investigate important receptor-ligand interactions and to scrutinize database-screened molecules on the basis of essential interactions. This systematic in silico protocol helped us to identify new molecules that would be explored for the treatment of type 2 diabetes and its complications.     

Viscosity Mixing Rules for Binary Systems Containing One Ionic Liquid

In this work the applicability of four of the most commonly used viscosity mixing rules to [ionic liquid (IL)+molecular solvent (MS)] systems is assessed. More than one hundred (IL+MS) binary mixtures were selected from the literature to test the viscosity mixing rules proposed by 1) Hind (Hi), 2) Grunberg and Nissan (G–N), 3) Herric (He) and 4) Katti and Chaudhri (K–C). The analyses were performed by estimating the average (absolute or relative) deviations, AADs and ARDs, between the available experimental data and the predicted ideal mixture viscosity values obtained by means of each rule. The interaction terms corresponding to the adjustable parameters inherent to each rule were also calculated and their trends discussed.     

Accessing Extended Fused Isoindolinones Via Sequential Anionic Intramolecular Cyclizations

Sequential anionic intramolecular cyclizations and modelling were used for the first time to access unusual fused heterocyclic frameworks in excellent yields. 5-Exo-dig cyclizations yielded isoindolinone motifs and a subsequent 6-exo- and 7-endo-dig cyclization was directed to provide either fused isoquinoline or azepine frameworks. Regioselectivities were controlled by exploiting stereoelectronic effects via n_C−→π*_(Ph) interactions, and modelling studies provided reaction scope.     

多孔活性自燃金属的光谱辐射特性研究

多孔活性金属材料因为内部存在大量的孔隙，大大地增加了与空气的接触面积，使得其在空气中的燃烧较为猛烈，燃烧温度迅速上升。其燃烧过程属于固体燃烧的范畴，较为复杂。以镁为例，通过建立燃烧模型，来研究多孔活性金属的光谱辐射特性。首先，建立氧气总消耗量与活性金属剩余质量的关系，研究氧气在活性金属孔隙内的扩散浓度关系，通过求解活性金属热平衡方程得到活性金属燃烧过程中温度与时间的关系式，进而得到活性金属的峰值光谱辐射强度表达式；然后，将模型计算的仿真结果与红外热像仪测得的实验结果对比，结果表明，模型的计算结果与实验结果相一致，误差在了10%以内；最后，通过建立的燃烧模型来研究活性金属燃烧规律以及其光谱辐射特性，解决了高空、高速下的活性金属光谱辐射强度难以实验获得的问题，大大减小了实验成本与时间。分别对比不同时间活性金属箔片在1～3，3～5以及8～12 μm波段下的辐射强度，得出活性金属燃烧时的辐射强度主要集中在3～5 μm波段的结论。研究结果表明：自燃金属最大燃烧温度随高度的增加逐渐下降，随气流速度的增加先增加后减小，在速度为30 m·s-1时，温度达到最大；自燃金属的光谱辐射强度在2～6 μm波段达到最大。该模型也可以用来研究其他活性金属的燃烧特性。     

Torsion balances with fibres of zero length

Torsion balances have good immunity to tilt and low rotational stiffness. However precise control of the position of the suspended torsion ‘bob’ is difficult in the presence of ground vibrations and tilt and this is a limiting factor in applications where Casimir forces or putative non-Newtonian short-range forces are being measured. We describe how the desirable characteristics of torsion balances can be reproduced in a rigid body that is suspended using applied forces rather than a torsion fibre. The suspension system can then provide a more precise control of the degrees of freedom of the suspended body. We apply these ideas to a superconducting levitated torsion balance, developed by the authors, and a generic electrostatic suspension. We present results of preliminary experiments that provide support for our analyses.