Differentiation from first principles using spreadsheets

The article demonstrates the ability of spreadsheets to fit a polynomial to a set of discrete points. It is noted that such an ability enables students to not just evaluate a gradient at a single point, but at a whole family of points, which generates the analytical global gradient function of secants without doing any algebraic manipulations. One of the advantages of such an approach is that it enables the class to focus on the concepts being taught, rather than being hindered by the mechanics of trying to factorise a cubic polynomial.

First-principles based force-field for the interaction of proteins with Au(100)(5 x 1): an extension of GolP-CHARMM

Noncovalent recognition between peptides and inorganic materials is an established phenomenon. Key to exploiting these interactions in a wide range of materials self-assembly applications would be to harness the facet-selective control of peptide binding onto these materials. Fundamental understanding of what drives facet-selectivity in peptide binding is developing, but as yet is not sufficient to enable design of predictable facet-specific sequences. Computational simulation of the aqueous peptide-gold interface, commonly used to understand the mechanisms driving adsorption at an atomic level, has thus far neglected the role that surface reconstruction might play in facet specificity. Here the polarizable GolP-CHARMM suite of force fields is extended to include the reconstructed Au(100) surface. The force field, compatible with the bio-organic force field CHARMM, is parametrized using first-principles data. Our extended force field is tailored to reproduce the heterogeneity of weak chemisorbing N and S species to specific locations in the Au(100)(5 × 1) surface identified from the first-principles calculations. We apply our new model to predict and compare the three-dimensional structure of liquid water at Au(111), Au(100)(1 × 1), and Au(100)(5 × 1) interfaces. Using molecular dynamics simulations, we predict an increased likelihood for water-mediated peptide adsorption at the aqueous-Au(100)(1 × 1) interface compared with the Au(100)(5 × 1) interface. Therefore, our findings suggest that peptide binding can discriminate between the native and reconstructed Au(100) interfaces and that the role of reconstruction on binding at the Au(100) interface should not be neglected. © 2013 American Chemical Society.

Response : A defensible and workable approach to the income tax treatment of financial instruments

It is a privilege to have the opportunity to respond to the comments on my monograph1 provided by Mark Gergen, Glenn May, and Gordon Longhouse. Their comments, which are inevitably coloured by their very different perspectives, reflect the considerable expertise that each one of them has in the area of the income taxation of financial instruments. Indeed, it is with some hesitation that I offer a response in defence of various portions of the analysis presented in my monograph in support of some pretty modest proposals in this extremely difficult area of income tax law. Although I spent considerable time exploring some necessary first principles and their implications for the design of a system for the income taxation of financial instruments, I made several concessions to certain practical constraints that led me to support, in some measure, the status quo reflected in certain of the existing literature, as well as the legislation in a select group of countries. On the assumption that many readers may be unfamiliar with the monograph, I propose to respond by outlining much of my analysis in the monograph and the proposals that are the logical outcome. Throughout the outline, I will highlight and respond to what I see as the important points of difference emphasized by Gergen, May, and Longhouse.

Evolutionary approach to revising modernization theory : an introduction to the credible polity

The future global distribution of the political regimes of countries, just like that of their economic incomes, displays a surprising tendency for polarization into only two clubs of convergence at the extrema. This, in itself, is a persuasive reason to analyze afresh the logical validity of an endogenous theory for political and economic development inherent in modernization theory. I suggest how adopting a simple evolutionary game theoretic view on the subject allows an explanation for these parallel clubs of convergence in political regimes and economic income within the framework of existing research in democratization theory. I also suggest how instrumental action can be methodically introduced into such a setup using learning strategies adopted by political actors. These strategies, based on the first principles of political competition, are motivated by introducing the theoretical concept of a Credible Polity.

Realistic grasping of rigid virtual objects through event-based haptics

This research presents a novel haptic grasping interface and demonstrates its ability within multi-point event-based feedback. Through experimental methodology, the dynamics involved in grasp contact interactions are modelled based on first principles. The proposed approach demonstrates a method of realistically representing grasp contact with rigid virtual objects through multi-point interaction.

Structural phase transformations of Mg3N2 at high pressure : experimental and theoretical studies

The structural behavior of Mg₃N₂ has been investigated up to 40.7 GPa at room temperature by means of angle-dispersive X-ray diffraction. A reversible, first-order structural phase transition from the ambient cubic phase (Ia3̅) to a high-pressure monoclinic phase (C2/m) is found to start at ~ 20.6 GPa and complete at ~ 32.5 GPa for the first time. The equation of state determined from our experiments yields bulk moduli of 110.7(2) and 171.5(1) GPa for the cubic and monoclinic phases, respectively, indicating higher incompressibility of the high-pressure phase of Mg₃N₂. First-principles calculations reproduced the phase stability and transition pressure determined in our experiment. In addition, a second phase transition from the monoclinic phase to a hexagonal phase (P3̅m₁) was predicted around 67 GPa for Mg₃N₂. The electronic band structures of three phases of Mg₃N₂ are also calculated and discussed.

Scandium-doped AlN 1D hexagonal nanoprisms : a class of room-temperature ferromagnetic materials

Pretty vacancy: The formation energy of Al vacancies in aluminum nitride is decreased by doping with nonmagnetic scandium ions. These vacancies are shown to be the cause of the room-temperature ferromagnetism in the resulting 1D hexagonal nanoprisms of AlN:Sc, a result that is confirmed by first-principles calculations. The doping approach provides a new route to dilute magnetic semiconductor materials.

Dielectric screening in atomically thin boron nitride nanosheets

Two-dimensional (2D) hexagonal boron nitride (BN) nanosheets are excellent dielectric substrate for graphene, molybdenum disulfide, and many other 2D nanomaterial-based electronic and photonic devices. To optimize the performance of these 2D devices, it is essential to understand the dielectric screening properties of BN nanosheets as a function of the thickness. Here, electric force microscopy along with theoretical calculations based on both state-of-the-art first-principles calculations with van der Waals interactions under consideration, and nonlinear Thomas-Fermi theory models are used to investigate the dielectric screening in high-quality BN nanosheets of different thicknesses. It is found that atomically thin BN nanosheets are less effective in electric field screening, but the screening capability of BN shows a relatively weak dependence on the layer thickness.

Oxygen-doped boron nitride nanosheets with excellent performance in hydrogen storage

Hydrogen is considered one of the best energy sources. However, the lack of effective, stable, and safe storage materials has severely prevented its practical application. Strong effort has been made to try new nanostructured materials as new storage materials. In this study, oxygen-doped boron nitride (BN) nanosheets with 2-6 atomic layers, synthesized by a facile sol-gel method, show a storage capacity of 5.7wt% under 5MPa at room temperature, which is the highest hydrogen storage ever reported for any BN materials. Importantly, 89% of the stored hydrogen can be released when the hydrogen pressure is reduced to ambient conditions. Furthermore, the BN nanosheets exhibit an excellent storage cycling stability due to the stable two-dimensional nanostructure. The first principles calculations reveal that the high hydrogen storage mainly origins from the oxygen-doping of the BN nanosheets with increased adsorption energies of H2 on BN by 20-80% over pure BN sheets at the different coverage. © 2014 Elsevier Ltd.

Looking back to move forward: the Dymaxion revisited

In 1933 and 1934 the visionary architect, designer, engineer and philosopher Robert Buckminster Fuller built three prototypes of a car he named the Dymaxion. Regarded as a ground breaking concept vehicle, the Dymaxion is arguably more relevant today than when it was conceived over eighty years ago. Although plans to manufacture were abandoned by Chrysler in 1933, the Dymaxion Car was considered the most fuel-efficient car of its time using less than half the amount of gasoline than any other car on the road. This was due to its meticulous design based on scientific first principles, power weight ratios and the laws of aerodynamics. The Dymaxion was spacious and easy to maneuver; it offered multi purpose use options with the passenger capacity of a modern people carrier and represented Buckminster Fuller's social responsibility mantra to create more with less. The brand narrative of the Dymaxion tells a story of sustainability and practicality that resonates with today's vehicle consumer market. The adage suggesting that there is reason why a car's windshield is bigger than its rear view mirror and implies that what lies ahead is much more important than anything behind you. Although this life metaphor acknowledges the importance of an occasional glace back this paper emphasises the strategic value of a precognitive, retrospective approach to design.