A family of simple benzene 1,3,5-tricarboxamide (BTA) aromatic carboxylic acid hydrogels.

We present the characterisation of a hydrogel forming family of benzene 1,3,5-tricarboxamide (BTA) aromatic carboxylic acid derivatives. The simple, easy to synthesise compounds presented here exhibit consistent gel formation at low concentrations through the use of a pH trigger.

Structural and thermodynamic properties of different phases of supercooled liquid water.

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.

Structure of coexisting liquid phases of supercooled water: analogy with ice polymorphs.

The structural changes occurring in supercooled liquid water upon moving from one coexisting liquid phase to the other have been investigated by computer simulation using a polarizable interaction potential model. The obtained results favorably compare with recent neutron scattering data of high and low density water. In order to assess the physical origin of the observed structural changes, computer simulation of several ice polymorphs has also been carried out. Our results show that there is a strict analogy between the structure of various disordered (supercooled) and ordered (ice) phases of water, suggesting that the occurrence of several different phases of supercooled water is rooted in the same physical origin that is responsible for ice polymorphism.

Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the computational resources required to solve the quantum mechanical equations limits the use of Quantum Mechanics at most to a few hundreds of atoms and only to a small fraction of the available configurational space. This thesis presents the results of my research on the development of a new interatomic potential generation scheme, which we refer to as Gaussian Approximation Potentials. In our framework, the quantum mechanical potential energy surface is interpolated between a set of predetermined values at different points in atomic configurational space by a non-linear, non-parametric regression method, the Gaussian Process. To perform the fitting, we represent the atomic environments by the bispectrum, which is invariant to permutations of the atoms in the neighbourhood and to global rotations. The result is a general scheme, that allows one to generate interatomic potentials based on arbitrary quantum mechanical data. We built a series of Gaussian Approximation Potentials using data obtained from Density Functional Theory and tested the capabilities of the method. We showed that our models reproduce the quantum mechanical potential energy surface remarkably well for the group IV semiconductors, iron and gallium nitride. Our potentials, while maintaining quantum mechanical accuracy, are several orders of magnitude faster than Quantum Mechanical methods.

First-principles energetics of water: a many-body analysis

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its 1-body, 2-body (2B) and beyond-2-body (B2B) components to analyze the deficiencies of two popular DFT approximations. We show how machine-learning methods make this analysis possible for ice structures as well as for water clusters. We find that the crucial energy balance between compact and extended geometries can be distorted by 2B and B2B errors, and that both types of first-principles error are important.

Machine learning for predictive condensed-phase simulation

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using accurate, correlated quantum chemistry, and predict energies and forces in molecular aggregates ranging from clusters to solid and liquid phases. The widely used electronic-structure methods based on density-functional theory (DFT) give poor accuracy for molecular materials like water, and we show how our techniques can be used to generate systematically improvable corrections to DFT. The resulting corrected DFT scheme gives remarkably accurate predictions for the relative energies of small water clusters and of different ice structures, and greatly improves the description of the structure and dynamics of liquid water.

The role of artificial intelligence as 'text' within design

The paper describes a new approach to artificial intelligence (AI) and its role in design. This approach argues that AI can be seen as 'text', or in other words as a medium for the communication of design knowledge and information between designers. This paper will apply these ideas to reinterpreting an existing knowledge-based system (KBS) design tool, that is, CADET - a product design evaluation tool. The paper will discuss the authorial issues, amongst others, involved in the development of AI and KBS design tools by adopting this new approach. Consequently, the designers' rights and responsibilities will be better understood as the knowledge medium, through its concern with authorship, returns control to users rather than attributing the system with agent status. © 1998 Elsevier Science Ltd. All rights reserved.

A six sensor method for measuring acoustic properties in ducts.

An accurate description of sound propagation in a duct is important to obtain the sound power radiating from a source in both near and far fields. A technique has been developed and applied to decompose higher-order modes of sound emitted into a duct. Traditional experiments and theory based on two-sensor methods are limited to the plane-wave contribution to the sound field at low frequency. Due to the increase in independent measurements required, a computational method has been developed to simulate sensitivities of real measurements (e.g., noise) and optimize the set-up. An experimental rig has been constructed to decompose the first two modes using six independent measurements from surface, flush-mounted microphones. Experiments were initially performed using a loudspeaker as the source for validation. Subsequently, the sound emitted by a mixed-flow fan has been investigated and compared to measurements made in accordance with the internationally standardized in-duct fan measurement method. This method utilizes large anechoic terminations and a procedure involving averaging over measurements in space and time to account for the contribution from higher-order modes. The new method does not require either of these added complications and gives detail about the underlying modal content of the emitted sound.

Changing the responses of cortical neurons from sub- to suprathreshold using single spikes in vivo.

Action Potential (APs) patterns of sensory cortex neurons encode a variety of stimulus features, but how can a neuron change the feature to which it responds? Here, we show that in vivo a spike-timing-dependent plasticity (STDP) protocol-consisting of pairing a postsynaptic AP with visually driven presynaptic inputs-modifies a neurons' AP-response in a bidirectional way that depends on the relative AP-timing during pairing. Whereas postsynaptic APs repeatedly following presynaptic activation can convert subthreshold into suprathreshold responses, APs repeatedly preceding presynaptic activation reduce AP responses to visual stimulation. These changes were paralleled by restructuring of the neurons response to surround stimulus locations and membrane-potential time-course. Computational simulations could reproduce the observed subthreshold voltage changes only when presynaptic temporal jitter was included. Together this shows that STDP rules can modify output patterns of sensory neurons and the timing of single-APs plays a crucial role in sensory coding and plasticity.DOI:http://dx.doi.org/10.7554/eLife.00012.001.

Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.

We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.

A comparative study of transistors based on wurtzite and zincblende InAs nanowires

We report a comparative study of the electronic properties of nominally identical nanowire field-effect transistor (NW-FET) devices produced using 50 nm diameter InAs nanowires that differ only in phase: ZB on the one hand, and WZ on the other. We find much higher current densities in the ZB NW-FETs, and on/off ratios of up to 100. © 2010 IEEE.

Low-order modelling of the response of ducted flames in annular geometries

The adoption of lean premixed prevaporised combustion systems can reduce NOx emissions from gas turbines, but unfortunately also increases their susceptibility to thermoacoustic instabilities. Initially, acoustic waves can produce heat release fluctuations by a variety of mechanisms, often by perturbing the equivalence ratio. If correctly phased, heat release fluctuations can subsequently generate more acoustic waves, which at high amplitude can result in significant structural damage to the combustor. The prediction of this phenomenon is of great industrial interest. In previous work, we have coupled a physics based, kinematic model of the flame with a network model to provide the planar acoustic response necessary to close the feedback loop and predict the onset and amplitude of thermoacoustic instabilities in a lab-scale, axisymmetric single burner combustor. The advantage of a time domain approach is that the modal interaction, the influence of harmonics, and flame saturation can be investigated. This paper extends this approach to more realistic, annular geometries, where both planar and circumferential modes must be considered. In lean premixed prevaporised combustors, fluctuations in equivalence ratio have been shown to be a dominant cause of unsteady combustion. These can occur, for example, due to velocity perturbations in the premix ducts, which can lead to equivalence ratio fluctuations at the fuel injectors, which are subsequently convected downstream to the flame surfaces. Here, they can perturb the heat release by locally altering the flame speed, enthalpy of combustion, and, indirectly, the flame surface area. In many gas turbine designs, particularly aeroengines, the geometries are composed of a ring of premix ducts linking a plenum and an annular combustor. The most unstable modes are often circumferential modes. The network model is used to characterise the flow response of the geometry to heat fluctuations at an appropriate location, such as the fuel injectors. The heat release at each flame holder is determined in the time domain using the kinematic flame model derived, as a function of the flow perturbations in the premix duct. This approach is demonstrated for an annular ring of burners on a in a simple geometry. The approach is then extended to an industrial type gas turbine combustor, and used to predict the limit cycle amplitudes. Copyright © 2012 by ASME.