A Transferable Machine-Learning Model of the Electron Density

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost. Applications are shown for various hydrocarbon molecules of increasing complexity and flexibility, and demonstrate the accuracy of the model when predicting the density on octane and octatetraene after training exclusively on butane and butadiene. This transferable, data-driven model can be used to interpret experiments, initialize electronic structure calculations, and compute electrostatic interactions in molecules and condensed-phase systems

Does the Conventional Paradigm help to Analyze the Competitiveness of an Industry?

Literature on strategic management has been recently criticised for not being able to explain the success of a number of companies. Within this context, this paper has two main objectives: first, to assess whether one of the most comprehensive strategy models, Porter’s diamond (1990) remains valuable to analyse the competitiveness of the Zimbabwean aquaculture industry; and second to produce recommendations to improve the competitiveness of the Zimbabwean tilapia industry. This study uses an intensive research approach, by means of in-depth personal interviews with stakeholders from the selected industry. The results of this study indicate that 26 years after its development, Porter’s diamond remains a valuable tool to analyse the competitiveness of the Zimbabwean aquaculture industry. Findings have revealed that the main strengths of the Zimbabwean tilapia industry are the availability of natural resources and labour costs. Main weaknesses identified through Porter’s framework are: lack of access to capital; lack of access to technology; lack of skilled workers and lack of adequate infrastructure. The findings of this research make a contribution to the existing literature by extending the discussion on the suitability of conventional theory to explain firm competitiveness. To date no other research has been carried out in relation to the development of tilapia aquaculture in Zimbabwe

Sodium ((23)Na) ultra-short echo time imaging in the human brain using a 3D-Cones trajectory

Object: Sodium magnetic resonance imaging ((23)Na-MRI) of the brain has shown changes in (23)Na signal as a hallmark of various neurological diseases such as stroke, Alzheimer's disease, Multiple Sclerosis and Huntington's disease. To improve scan times and image quality, we have implemented the 3D-Cones (CN) sequence for in vivo (23)Na brain MRI. Materials and Methods: Using signal-to-noise (SNR) as a measurement of sequence performance, CN is compared against more established 3D-radial k-space sampling schemes featuring cylindrical stack-of-stars (SOS) and 3D-spokes kooshball (KB) trajectories, on five healthy volunteers in a clinical setting. Resolution was evaluated by simulating the point-spread-functions (PSFs) and experimental measures on a phantom. Results: All sequences were shown to have a similar SNR arbitrary units (AU) of 6–6.5 in brain white matter, 7–9 in gray matter and 17–18 AU in cerebrospinal fluid. SNR between white and gray matter were significantly different for KB and CN (p = 0.046 and\0.001 respectively), but not for SOS (p = 0.1). Group mean standard deviations were significantly smaller for CN (p = 0.016). Theoretical full-width at half-maximum linewidth of the PSF for CN is broadened by only 0.1, compared to 0.3 and 0.8 pixels for SOS and KB respectively. Actual image resolution is estimated as 8, 9 and 6.3 mm for SOS, KB and CN respectively. Conclusion: The CN sequence provides stronger tissue contrast than both SOS and KB, with more reproducible SNR measurements compared to KB. For CN, a higher true resolution in the same amount of time with no significant trade-off in SNR is achieved. CN is therefore more suitable for 23Na-MRI in the brain

Exercise cardiac MRI unmasks right ventricular dysfunction in acute hypoxia and chronic pulmonary arterial hypertension

Background - Coupling of right ventricular (RV) contractility to afterload is maintained at rest in the early stages of pulmonary arterial hypertension (PAH), but exercise may unmask depleted contractile reserves. We assessed whether elevated afterload reduces RV contractile reserve despite compensated resting function using non-invasive exercise imaging. Methods and Results - Fourteen patients with PAH (mean age 39.1 years, 10 females) and 34 healthy control subjects (mean age 35.6 years, 17 females) completed real-time cardiac magnetic resonance imaging during sub-maximal exercise breathing room-air. Controls were then also exercised during acute normobaric hypoxia (FiO2 12%). RV contractile reserve was assessed by the effect of exercise on ejection fraction (RVEF). In control subjects the increase in RVEF on exercise was less during hypoxia (P=0.017), but the response of left ventricular ejection fraction to exercise did not change. Patients with PAH had impaired RV reserve with half demonstrating a fall in RVEF on exercise despite comparable resting function to controls (PAH: rest 53.6{plus minus}4.3% vs exercise 51.4{plus minus}10.7%; controls: rest 57.1{plus minus}5.2% vs exercise 69.6{plus minus}6.1%, P<0.0001). In control subjects the increase in stroke volume index (SVi) on exercise was driven by reduced RV end-systolic volume, whereas PAH patients did not augment SVi, with increases in both end-diastolic and end-systolic volumes. From baseline hemodynamic and exercise capacity variables only VE/VCO2 was an independent predictor of RV functional reserve (P=0.021). Conclusions - Non-invasive cardiac imaging during exercise unmasks depleted RV contractile reserves in healthy adults under hypoxic conditions and PAH patients under normoxic conditions despite preserved ejection fraction

Sodium (Na) ultra-short echo time imaging in the human brain using a 3D-Cones trajectory

Object: Sodium magnetic resonance imaging (Na-MRI) of the brain has shown changes in Na signal as a hallmark of various neurological diseases such as stroke, Alzheimer's disease, Multiple Sclerosis and Huntington's disease. To improve scan times and image quality, we have implemented the 3D-Cones (CN) sequence for in vivo Na brain MRI. Materials and methods: Using signal-to-noise (SNR) as a measurement of sequence performance, CN is compared against more established 3D-radial k-space sampling schemes featuring cylindrical stack-of-stars (SOS) and 3D-spokes kooshball (KB) trajectories, on five healthy volunteers in a clinical setting. Resolution was evaluated by simulating the point-spread-functions (PSFs) and experimental measures on a phantom. Results: All sequences were shown to have a similar SNR arbitrary units (AU) of 6-6.5 in brain white matter, 7-9 in gray matter and 17-18 AU in cerebrospinal fluid. SNR between white and gray matter were significantly different for KB and CN (p = 0.046 and <0.001 respectively), but not for SOS (p = 0.1). Group mean standard deviations were significantly smaller for CN (p = 0.016). Theoretical full-width at half-maximum linewidth of the PSF for CN is broadened by only 0.1, compared to 0.3 and 0.8 pixels for SOS and KB respectively. Actual image resolution is estimated as 8, 9 and 6.3 mm for SOS, KB and CN respectively. Conclusion: The CN sequence provides stronger tissue contrast than both SOS and KB, with more reproducible SNR measurements compared to KB. For CN, a higher true resolution in the same amount of time with no significant trade-off in SNR is achieved. CN is therefore more suitable for Na-MRI in the brain. © 2013 The Author(s)

Second Year Report Institute of Making, UCL 2014-15

An account of the activities and impact of the UCL Institute of Making, 2014-201

High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties

This research article published by Springer Nature Switzerland AG., 2020High energy density materials (HEDM) have gained extensive attention due to their energetic properties and safety issues. Nitro and fluoro groups, among others, have become viable substituents on the triazole framework because of their particular contribution to detonation properties and moderate sensitivity. In this study, Density Function Theory (DFT) approach was employed to design fluorinated bis(trinitromethyl) azo triazoles. The molecular structures, thermodynamic properties of gaseous species (e.g., enthalpies of detonation and enthalpies of formation) and energetic properties of solid materials (detonation heat Q, pressure PD and velocity VD) have been investigated. The best characteristics attained for the designed azo fluorinated solid compounds are as follows: Q 1650–1690 cal g−1, PD 44–46 GPa and VD 9.8 km s−1. These characteristics are superior to those of conventional explosives, indicating that fluorinated bis(trinitromethyl) azo triazoles are promising HEDM

Low Momentum Scattering in the Dirac Equation

It is shown that the amplitude for reflection of a Dirac particle with arbitrarily low momentum incident on a potential of finite range is -1 and hence the transmission coefficient T=0 in general. If however the potential supports a half-bound state at k=0 this result does not hold. In the case of an asymmetric potential the transmission coefficient T will be non-zero whilst for a symmetric potential T=1.Comment: 12 pages; revised to include additional references; to be published in J Phys