Order and disorder in the structures of two crystal polymorphs of the adduct bis(quinolinium-2-carboxylate) DL-malic acid

The structures of two polymorphs of the anhydrous cocrystal adduct of bis(quinolinium-2-carboxylate) DL-malic acid, one triclinic the other monoclinic and disordered, have been determined at 200 K. Crystals of the triclinic polymorph 1 have space group P-1, with Z = 1 in a cell with dimensions a = 4.4854(4), b = 9.8914(7), c = 12.4670(8)Å, α = 79.671(5), β = 83.094(6), γ = 88.745(6)deg. Crystals of the monoclinic polymorph 2 have space group P21/c, with Z = 2 in a cell with dimensions a = 13.3640(4), b = 4.4237(12), c = 18.4182(5)Å, β = 100.782(3)deg. Both structures comprise centrosymmetric cyclic hydrogen-bonded quinolinic acid zwitterion dimers [graph set R2/2(10)] and 50% disordered malic acid molecules which lie across crystallographic inversion centres. However, the oxygen atoms of the malic acid carboxylic groups in 2 are 50% rotationally disordered whereas in 1 these are ordered. There are similar primary malic acid carboxyl O-H...quinaldic acid hydrogen-bonding chain interactions in each polymorph, extended into two-dimensional structures but in l this involves centrosymmetric cyclic head-to-head malic acid hydroxyl-carboxyl O-H...O interactions [graph set R2/2(10)] whereas in 2 the links are through single hydroxy-carboxyl hydrogen bonds.

Optimal fluid injection strategies for in situ mineral leaching in two-dimensions

This paper examines the ground-water flow problem associated with the injection and recovery of certain corrosive fluids into mineral bearing rock. The aim is to dissolve the minerals in situ, and then recover them in solution. In general, it is not possible to recover all the injected fluid, which is of concern economically and environmentally. However, a new strategy is proposed here, that allows all the leaching fluid to be recovered. A mathematical model of the situation is solved approximately using an asymptotic solution, and exactly using a boundary integral approach. Solutions are shown for two-dimensional flow, which is of some practical interest as it is achievable in old mine tunnels, for example.

The effect of friction on indenter force and pile-up in numerical simulations of bone nanoindentation

Nanoindentation is a useful technique for probing the mechanical properties of bone, and finite element (FE) modeling of the indentation allows inverse determination of elasto-plastic constitutive properties. However, all but one FE study to date have assumed frictionless contact between indenter and bone. The aim of this study was to explore the effect of friction in simulations of bone nanoindentation. Two dimensional axisymmetric FE simulations were performed using a spheroconical indenter of tip radius 0.6 m and angle 90°. The coefficient of friction between indenter and bone was varied between 0.0 (frictionless) and 0.3. Isotropic linear elasticity was used in all simulations, with bone elastic modulus E=13.56GPa and Poisson‟s ratio f 0.3. Plasticity was incorporated using both Drucker-Prager and von Mises yield surfaces. Friction had a modest effect on the predicted force-indentation curve for both von Mises and Drucker-Prager plasticity, reducing maximum indenter displacement by 10% and 20% respectively as friction coefficient was increased from zero to 0.3 (at a maximum indenter force of 5mN). However, friction has a much greater effect on predicted pile-up after indentation, reducing predicted pile-up from 0.27 to 0.11 m with a von Mises model, and from 0.09 to 0.02 m with Drucker-Prager plasticity. We conclude that it is potentially important to include friction in nanoindentation simulations of bone if pile-up is used to compare simulation results with experiment.

Synthesis and characterisation of metal oxyhydroxide and oxide nanomaterials

In this work, a range of nanomaterials have been synthesised based on metal oxyhydroxides MO(OH), where M=Al, Co, Cr, etc. Through a self-assembly hydrothermal route, metal oxyhydroxide nanomaterials with various morphologies were successfully synthesised: one dimensional boehmite (AlO(OH)) nanofibres, zero dimensional indium hydroxide (In(OH)3) nanocubes and chromium oxyhydroxide (CrO(OH)) nanoparticles, as well as two dimensional cobalt hydroxide and oxyhydroxide (Co(OH)2 & CoO(OH)) nanodiscs. In order to control the synthetic nanomaterial morphology and growth, several factors were investigated including cation concentration, temperature, hydrothermal treatment time, and pH. Metal ion doping is a promising technique to modify and control the properties of materials by intentionally introducing impurities or defects into the material. Chromium was successfully applied as a dopant for fabricating doped boehmite nanofibres. The thermal stability of the boehmite nanofibres was enhanced by chromium doping, and the photoluminescence property was introduced to the chromium doped alumina nanofibres. Doping proved to be an efficient method to modify and functionalize nanomaterials. The synthesised nanomaterials were fully characterised by X-ray diffraction (XRD), transmission electron microscopy (TEM) combined with selected area electron diffraction (SAED), scanning electron microscopy (SEM), BET specific surface area analysis, X-ray photoelectron spectroscopy (XPS) and thermo gravimetric analysis (TGA). Hot-stage Raman and infrared emission spectroscopy were applied to study the chemical reactions during dehydration and dehydroxylation. The advantage of these techniques is that the changes in molecular structure can be followed in situ and at the elevated temperatures.

The HarmonyGrid : music, space and performance in grid music systems

This research explores music in space, as experienced through performing and music-making with interactive systems. It explores how musical parameters may be presented spatially and displayed visually with a view to their exploration by a musician during performance. Spatial arrangements of musical components, especially pitches and harmonies, have been widely studied in the literature, but the current capabilities of interactive systems allow the improvisational exploration of these musical spaces as part of a performance practice. This research focuses on quantised spatial organisation of musical parameters that can be categorised as grid music systems (GMSs), and interactive music systems based on them. The research explores and surveys existing and historical uses of GMSs, and develops and demonstrates the use of a novel grid music system designed for whole body interaction. Grid music systems provide plotting of spatialised input to construct patterned music on a two-dimensional grid layout. GMSs are navigated to construct a sequence of parametric steps, for example a series of pitches, rhythmic values, a chord sequence, or terraced dynamic steps. While they are conceptually simple when only controlling one musical dimension, grid systems may be layered to enable complex and satisfying musical results. These systems have proved a viable, effective, accessible and engaging means of music-making for the general user as well as the musician. GMSs have been widely used in electronic and digital music technologies, where they have generally been applied to small portable devices and software systems such as step sequencers and drum machines. This research shows that by scaling up a grid music system, music-making and musical improvisation are enhanced, gaining several advantages: (1) Full body location becomes the spatial input to the grid. The system becomes a partially immersive one in four related ways: spatially, graphically, sonically and musically. (2) Detection of body location by tracking enables hands-free operation, thereby allowing the playing of a musical instrument in addition to “playing” the grid system. (3) Visual information regarding musical parameters may be enhanced so that the performer may fully engage with existing spatial knowledge of musical materials. The result is that existing spatial knowledge is overlaid on, and combined with, music-space. Music-space is a new concept produced by the research, and is similar to notions of other musical spaces including soundscape, acoustic space, Smalley's “circumspace” and “immersive space” (2007, 48-52), and Lotis's “ambiophony” (2003), but is rather more textural and “alive”—and therefore very conducive to interaction. Music-space is that space occupied by music, set within normal space, which may be perceived by a person located within, or moving around in that space. Music-space has a perceivable “texture” made of tensions and relaxations, and contains spatial patterns of these formed by musical elements such as notes, harmonies, and sounds, changing over time. The music may be performed by live musicians, created electronically, or be prerecorded. Large-scale GMSs have the capability not only to interactively display musical information as music representative space, but to allow music-space to co-exist with it. Moving around the grid, the performer may interact in real time with musical materials in music-space, as they form over squares or move in paths. Additionally he/she may sense the textural matrix of the music-space while being immersed in surround sound covering the grid. The HarmonyGrid is a new computer-based interactive performance system developed during this research that provides a generative music-making system intended to accompany, or play along with, an improvising musician. This large-scale GMS employs full-body motion tracking over a projected grid. Playing with the system creates an enhanced performance employing live interactive music, along with graphical and spatial activity. Although one other experimental system provides certain aspects of immersive music-making, currently only the HarmonyGrid provides an environment to explore and experience music-space in a GMS.

An enriched radial point interpolation method based on weak-form and strong-form

In this article, an enriched radial point interpolation method (e-RPIM) is developed for computational mechanics. The conventional radial basis function (RBF) interpolation is novelly augmented by the suitable basis functions to reflect the natural properties of deformation. The performance of the enriched meshless RBF shape functions is first investigated using the surface fitting. The surface fitting results have proven that, compared with the conventional RBF, the enriched RBF interpolation has a much better accuracy to fit a complex surface than the conventional RBF interpolation. It has proven that the enriched RBF shape function will not only possess all advantages of the conventional RBF interpolation, but also can accurately reflect the deformation properties of problems. The system of equations for two-dimensional solids is then derived based on the enriched RBF shape function and both of the meshless strong-form and weak-form. A numerical example of a bar is presented to study the effectiveness and efficiency of e-RPIM. As an important application, the newly developed e-RPIM, which is augmented by selected trigonometric basis functions, is applied to crack problems. It has been demonstrated that the present e-RPIM is very accurate and stable for fracture mechanics problems.

User behaviour modelling in a multi-dimensional environment for personalization and recommendation

Handling information overload online, from the user's point of view is a big challenge, especially when the number of websites is growing rapidly due to growth in e-commerce and other related activities. Personalization based on user needs is the key to solving the problem of information overload. Personalization methods help in identifying relevant information, which may be liked by a user. User profile and object profile are the important elements of a personalization system. When creating user and object profiles, most of the existing methods adopt two-dimensional similarity methods based on vector or matrix models in order to find inter-user and inter-object similarity. Moreover, for recommending similar objects to users, personalization systems use the users-users, items-items and users-items similarity measures. In most cases similarity measures such as Euclidian, Manhattan, cosine and many others based on vector or matrix methods are used to find the similarities. Web logs are high-dimensional datasets, consisting of multiple users, multiple searches with many attributes to each. Two-dimensional data analysis methods may often overlook latent relationships that may exist between users and items. In contrast to other studies, this thesis utilises tensors, the high-dimensional data models, to build user and object profiles and to find the inter-relationships between users-users and users-items. To create an improved personalized Web system, this thesis proposes to build three types of profiles: individual user, group users and object profiles utilising decomposition factors of tensor data models. A hybrid recommendation approach utilising group profiles (forming the basis of a collaborative filtering method) and object profiles (forming the basis of a content-based method) in conjunction with individual user profiles (forming the basis of a model based approach) is proposed for making effective recommendations. A tensor-based clustering method is proposed that utilises the outcomes of popular tensor decomposition techniques such as PARAFAC, Tucker and HOSVD to group similar instances. An individual user profile, showing the user's highest interest, is represented by the top dimension values, extracted from the component matrix obtained after tensor decomposition. A group profile, showing similar users and their highest interest, is built by clustering similar users based on tensor decomposed values. A group profile is represented by the top association rules (containing various unique object combinations) that are derived from the searches made by the users of the cluster. An object profile is created to represent similar objects clustered on the basis of their similarity of features. Depending on the category of a user (known, anonymous or frequent visitor to the website), any of the profiles or their combinations is used for making personalized recommendations. A ranking algorithm is also proposed that utilizes the personalized information to order and rank the recommendations. The proposed methodology is evaluated on data collected from a real life car website. Empirical analysis confirms the effectiveness of recommendations made by the proposed approach over other collaborative filtering and content-based recommendation approaches based on two-dimensional data analysis methods.

An analytical tool that quantifies cellular morphology changes from three-dimensional fluorescence images

The most common software analysis tools available for measuring fluorescence images are for two-dimensional (2D) data that rely on manual settings for inclusion and exclusion of data points, and computer-aided pattern recognition to support the interpretation and findings of the analysis. It has become increasingly important to be able to measure fluorescence images constructed from three-dimensional (3D) datasets in order to be able to capture the complexity of cellular dynamics and understand the basis of cellular plasticity within biological systems. Sophisticated microscopy instruments have permitted the visualization of 3D fluorescence images through the acquisition of multispectral fluorescence images and powerful analytical software that reconstructs the images from confocal stacks that then provide a 3D representation of the collected 2D images. Advanced design-based stereology methods have progressed from the approximation and assumptions of the original model-based stereology(1) even in complex tissue sections(2). Despite these scientific advances in microscopy, a need remains for an automated analytic method that fully exploits the intrinsic 3D data to allow for the analysis and quantification of the complex changes in cell morphology, protein localization and receptor trafficking. Current techniques available to quantify fluorescence images include Meta-Morph (Molecular Devices, Sunnyvale, CA) and Image J (NIH) which provide manual analysis. Imaris (Andor Technology, Belfast, Northern Ireland) software provides the feature MeasurementPro, which allows the manual creation of measurement points that can be placed in a volume image or drawn on a series of 2D slices to create a 3D object. This method is useful for single-click point measurements to measure a line distance between two objects or to create a polygon that encloses a region of interest, but it is difficult to apply to complex cellular network structures. Filament Tracer (Andor) allows automatic detection of the 3D neuronal filament-like however, this module has been developed to measure defined structures such as neurons, which are comprised of dendrites, axons and spines (tree-like structure). This module has been ingeniously utilized to make morphological measurements to non-neuronal cells(3), however, the output data provide information of an extended cellular network by using a software that depends on a defined cell shape rather than being an amorphous-shaped cellular model. To overcome the issue of analyzing amorphous-shaped cells and making the software more suitable to a biological application, Imaris developed Imaris Cell. This was a scientific project with the Eidgenössische Technische Hochschule, which has been developed to calculate the relationship between cells and organelles. While the software enables the detection of biological constraints, by forcing one nucleus per cell and using cell membranes to segment cells, it cannot be utilized to analyze fluorescence data that are not continuous because ideally it builds cell surface without void spaces. To our knowledge, at present no user-modifiable automated approach that provides morphometric information from 3D fluorescence images has been developed that achieves cellular spatial information of an undefined shape (Figure 1). We have developed an analytical platform using the Imaris core software module and Imaris XT interfaced to MATLAB (Mat Works, Inc.). These tools allow the 3D measurement of cells without a pre-defined shape and with inconsistent fluorescence network components. Furthermore, this method will allow researchers who have extended expertise in biological systems, but not familiarity to computer applications, to perform quantification of morphological changes in cell dynamics.

Micromarrows—Three-dimensional coculture of hematopoietic stem cells and mesenchymal stromal cells

Hematopoietic stem cell (HSC) transplant is a well established curative therapy for some hematological malignancies. However, achieving adequate supply of HSC from some donor tissues can limit both its application and ultimate efficacy. The theory that this limitation could be overcome by expanding the HSC population before transplantation has motivated numerous laboratories to develop ex vivo expansion processes. Pioneering work in this field utilized stromal cells as support cells in cocultures with HSC to mimic the HSC niche. We hypothesized that through translation of this classic coculture system to a three-dimensional (3D) structure we could better replicate the niche environment and in turn enhance HSC expansion. Herein we describe a novel high-throughput 3D coculture system where murine-derived HSC can be cocultured with mesenchymal stem/stromal cells (MSC) in 3D microaggregates—which we term “micromarrows.” Micromarrows were formed using surface modified microwells and their ability to support HSC expansion was compared to classic two-dimensional (2D) cocultures. While both 2D and 3D systems provide only a modest total cell expansion in the minimally supplemented medium, the micromarrow system supported the expansion of approximately twice as many HSC candidates as the 2D controls. Histology revealed that at day 7, the majority of bound hematopoietic cells reside in the outer layers of the aggregate. Quantitative polymerase chain reaction demonstrates that MSC maintained in 3D aggregates express significantly higher levels of key hematopoietic niche factors relative to their 2D equivalents. Thus, we propose that the micromarrow platform represents a promising first step toward a high-throughput HSC 3D coculture system that may enable in vitro HSC niche recapitulation and subsequent extensive in vitro HSC self-renewal.

Numerical Modelling of Mechanical Behaviour of Graphene

Graphene, one of the allotropes (diamond, carbon nanotube, and fullerene) of element carbon, is a monolayer of honeycomb lattice of carbon atoms, which was discovered in 2004. The Nobel Prize in Physics 2010 was awarded to Andre Geim and Konstantin Novoselov for their ground breaking work on the two-dimensional (2D) graphene [1]. Since its discovery, the research communities have shown a lot of interest in this novel material owing to its intriguing electrical, mechanical and thermal properties. It has been confirmed that grapheme possesses very peculiar electrical properties such as anomalous quantum hall effect, and high electron mobility at room temperature (250000 cm2/Vs). Graphene also has exceptional mechanical properties. It is one of the stiffest (modulus ~1 TPa) and strongest (strength ~100 GPa) materials. In addition, it has exceptional thermal conductivity (5000 Wm-1K-1). Due to these exceptional properties, graphene has demonstrated its potential for broad applications in micro and nano devices, various sensors, electrodes, solar cells and energy storage devices and nanocomposites. In particular, the excellent mechanical properties of graphene make it more attractive for development next generation nanocomposites and hybrid materials...

CASNS - A heuristic algorithm for the nesting of irregular-shaped sheet-metal blanks

This article reports on the design and implementation of a computer-aided sheet nesting system (CASNS) for the nesting of two-dimensional irregular-shaped sheet-metal blanks on a given sheet stock or coil stock. The system is designed by considering several constraints of sheet-metal stamping operations, such as bridge width and grain orientation, and design requirements such as maximizing the strength of the part hen subsequent bending is involved, minimization of scrap, and economic justification for'a single or multiple station operation. Through many practical case studies, the system proves its efficiency, effectiveness and usefulness.

Comment on "Local accumulation times for source, diffusion, and degradation models in two and three dimensions" [J. Chem. Phys. 138, 104121 (2013)]

In a recent paper, Gordon, Muratov, and Shvartsman studied a partial differential equation (PDE) model describing radially symmetric diffusion and degradation in two and three dimensions. They paid particular attention to the local accumulation time (LAT), also known in the literature as the mean action time, which is a spatially dependent timescale that can be used to provide an estimate of the time required for the transient solution to effectively reach steady state. They presented exact results for three-dimensional applications and gave approximate results for the two-dimensional analogue. Here we make two generalizations of Gordon, Muratov, and Shvartsman’s work: (i) we present an exact expression for the LAT in any dimension and (ii) we present an exact expression for the variance of the distribution. The variance provides useful information regarding the spread about the mean that is not captured by the LAT. We conclude by describing further extensions of the model that were not considered by Gordon,Muratov, and Shvartsman. We have found that exact expressions for the LAT can also be derived for these important extensions...

Graphyne and graphdiyne : versatile catalysts for dehydrogenation of light metal complex hydrides

The interaction between new two-dimensional carbon allotropes, i.e. graphyne (GP) and graphdiyne (GD), and light metal complex hydrides LiAlH4, LiBH4, and NaAlH4 was studied using density functional theory (DFT) incorporating long range van der Waals dispersion correction. The light metal complex hydrides show much stronger interaction with GP and GP than that with fullerene due to the well defined pore structure. Such strong interactions greatly affect the degree of charge donation from the alkali metal atom to AlH4 or BH4, consequently destabilizing the Al-H or B-H bonds. Compared to the isolated light metal complex hydride, the presence of GP or GD can lead to a significant reduction of the hydrogen removal energy. Most interestingly, the hydrogen removal energies for LiBHx on GP and with GD are found to be lowered at all the stages (x from 4 to 1) whereas the H-removal energy in the third stage is increased for LiBH4 on fullerene. In addition, the presence of uniformly distributed pores on GP and GD is expected to facilitate the dehydrogenation of light metal complex hydrides. The present results highlight new interesting materials to catalyze light metal complex hydrides for potential application as media for hydrogen storage. Since GD has been successfully synthesized in a recent experiment, we hope the present work will stimulate further experimental investigations in this direction.

Tailoring the resonance of bilayer graphene sheets by interlayer sp3 bonds

Graphene-based resonators are envisioned to build the ultimate limit of two-dimensional nanoelectromechanical system due to their ultrasensitive detection of mass, force, pressure and charge. However, such application has been greatly impeded by their extremely low quality factor. In the present work, we explore, using the large-scale molecular dynamics simulation, the possibility of tailoring the resonance properties of a bilayer graphene sheet (GS) with interlayer sp3 bonds. For the bilayer GS resonator with interlayer sp3 bonds, we discovered that the sp3 bonds can either degrade or enhance the resonance properties of the resonator depending on their density and location. It is found that the distribution of sp3 bonds only along the edges of either pristine or hydrogenated bilayer GS, leads to a greatly enhanced quality factor. A quality factor of ~1.18×105 is observed for a 3.07×15.31 nm2 bilayer GS resonator with sp3 bonds, which is more than 30 times larger comparing with that of a pristine bilayer GS. The present study demonstrates that the resonance properties of a bilayer GS resonator can be tuned by introducing sp3 bonds. This finding provides a useful guideline for the synthesis of the bilayer GS for its application as a resonator component.

Adhesive characteristics of low dimensional carbon nanomaterial on actin

The biosafety of carbon nanomaterial needs to be critically evaluated with both experimental and theoretical validations before extensive biomedical applications. In this letter, we present an analysis of the binding ability of two dimensional monolayer carbon nanomaterial on actin by molecular simulation to understand their adhesive characteristics on F-actin cytoskeleton. The modelling results indicate that the positively charged carbon nanomaterial has higher binding stability on actin. Compared to crystalline graphene, graphene oxide shows higher binding influence on actin when carrying positive surface charge. This theoretical investigation provides insights into the sensitivity of actin-related cellular activities on carbon nanomaterial.