Complementary approaches to the ab initio calculation of melting properties

Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different approaches. We analyze the relations between the two main approaches, based on calculation of the free energies of solid and liquid and on direct simulation of the two coexisting phases. Although both approaches rely on the use of classical reference systems consisting of parameterized empirical interaction models, we point out that in the free energy approach the final results are independent of the reference system, whereas in the current form of the coexistence approach they depend on it. We present a scheme for correcting the predictions of the coexistence approach for differences between the reference and {\em ab initio} systems. To illustrate the practical operation of the scheme, we present calculations of the high-pressure melting properties of iron using the corrected coexistence approach, which agree closely with earlier results from the free energy approach. A quantitative assessment is also given of finite-size errors, which we show can be reduced to a negligible size.Comment: 14 pages, two figure

Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach to treating chemical equilibrium between coexisting solid and liquid solutions, and particularly the partitioning ratio of solutes between such solutions. For the liquid phase, the methods are based on the general technique of thermodynamic integration, applied to calculate the change of free energy associated with the continuous interconversion of solvent and solute atoms, the required thermal averages being computed by DFT molecular dynamics simulation. For the solid phase, free energies and hence chemical potentials are obtained using DFT calculation of vibrational frequencies of systems containing substitutional solute atoms, with anharmonic contributions calculated, where needed, by thermodynamic integration. The practical use of the methods is illustrated by applying them to study chemical equilibrium between the outer liquid and inner solid parts of the Earth's core, modelled as solutions of S, Si and O in Fe. The calculations place strong constraints on the chemical composition of the core, and allow an estimate of the temperature at the inner-core/outer-core boundary.Comment: 19 pages, two figure

A preliminary study of composite orbiter/ lander missions to satellites of the outer planets

Objectives and payload requirements for composite orbiter/lander missions to satellites of outer planet

Preliminary feasibility study of soft-lander missions to the Galilean satellites of Jupiter

Feasibility study of soft lander missions to Galilean satellites of Jupite

Recommendations for high intensity upper body exercise testing

Introduction: For given submaximal and maximal peak power outputs aerobic responses to upper body exercise are different to those for lower body exercise (Sawka, 1986: Exercise & Sport Sciences Reviews, 14, 175-211). However, much less is known regarding responses to exercise intensities at and around peak oxygen up take (VO2peak). Purpose: The purpose of this study was to determine the metabolic responses during arm crank ergometry (ACE) below, at and above peak oxygen uptake and to help establish exercise testing guidelines for high intensity upper body exercise. Methods: Following institutional ethical approval fourteen male students (Age 21.1, s = 6.1 years and 2.44 s=0.44 VO2peak) volunteered to take part in this study. Each participant exercised on a table mounted cycle ergometer (Monark 894E, Monark Exercise AB, Sweden). After habituation peak minute power (PMP) was calculated from an incremental test. Subsequently each participant completed four continuous work tests (CWT) to volitional exhaustion at 80%, 90%, 100% and 110% of PMP. All tests were completed at 70 rev∙min-1 with a minimum of 48-h between tests and the order was counterbalanced. Each CWT was preceded by a 5 min warm-up, loaded with a mass corresponding to the participants 80% PMP for 20 s at minutes 2, 3 and 4. Oxygen uptake (VO2), respiratory exchange ratio (RER), heart rate (HR) and ratings of perceived exertion for the arms (local (RPEL) and cardiorespiratory strain (RPECR) were recorded at 1 min, 2 min and at volitional exhaustion. The EMG responses at three sites (flexor carpi ulnaris, biceps brachii and triceps brachii lateral) were recorded using double-differential (16-3000 Hz bandwidth, x300 gain), bipolar, active electrodes (MP-2A, Linton, Norfolk, UK). Electromyographic data were sampled at 1000 Hz and filtered using a 20 to 500 Hz band-pass filter (MP150 Data Acquisition and AcqKnowledge 4.0, Biopac, Goleta, CA). The EMG signals for each muscle were root mean squared (RMS) with a 500-ms sample window. The signal was then normalised, prior to each CWT, as a percentage of the mean of 3 sets of 10 duty cycles completed during the warm-up (see above) when the participants 80% PMP for 20 s was applied. Time to exhaustion (Tlim) was recorded as the performance outcome measure. Data for Tlim were analysed using one-way analysis of variance. Differences in EMG, VO2, RER, HR, RPEL and RPECR were analysed using separate two-way analysis of variance with repeated measures (trial x time). All analyses were performed using the Statistical Package for Social Sciences ( 17.0; SPSS Inc., Chicago, IL). Individual differences in means were located using Bonferroni post-hoc correction. Significance was accepted at P < 0.05. Results: As resistive load increased Tlim decreased (611 s=194, 397 s=99, 268 s=90, 206 s=67s, respectively; P < 0.001, ES = 0.625). Post-hoc analysis revealed that Tlim using 80%PMP was longer than for 90%, 100% and 110% PMP trials (P < 0.001) and 90% was longer than both 100% and 110% PMP trials (P = 0.079, P = 0.001). At exhaustion VO2 was similar across trials (P = 0.413, ES = 0.053), although 80% PMP VO2 tended to be less (2.10 s=0.32 l·min-1) than for 90% (2.29 s=0.37), 100% (2.33 s=0.49) and 110% (2.26 s=0.34). Also, 80% PMP VO2 was less than VO2peak (P = 0.013). There were differences in RER at Tlim (P < 0.001, ES = 0.593) with values increasing with % PMP (1.15 s=0.07, 1.26 s=0.07, 1.36 s=0.10, 1.40 s=0.09, respectively). There were no differences across trials for HR at Tlim (~173 (12); P = 0.834, ES = 0.016) and HR was proportional to %PMP at 1 min, and 2 min. For flexor carpi ulnaris there was an increase in activation as exercise intensity increased (P < 0.001, ES = 0.245). There were a similar responses for biceps brachii and triceps brachii demonstrating an increase in activation with exercise intensity (P <0.001, ES = 0.137, P < 0.001, ES = 0.163, respectively). No differences for RPEL and RPECR were observed at Tlim. Discussion: There was a clear response of Tlim with intensity as expected for lower body exercise (Hill et al., 2002: Medicine and Science in Sports and Exercise, 34(4), 709-714). Despite differences in Tlim across exercise intensities VO2, HR and RPE were similar at exhaustion indicating a functional cardiorespiratory maximum had been reached. As indicated by the RER an increased activation of the anaerobic metabolism with greater exercise intensities (100% and 110%) is likely and therefore this may represent a greater anaerobic component at these two intensities. The increase in EMG activity with intensity could indicate an increase activity with an increase in exercise intensity. Conclusion: It is recommended that due to the combination of muscle activation, oxygen uptake and Tlim that an exercise intensity of 90% or 100% of PMP could be used for high intensity upper body exercise testing

Embodiment and designing learning environments

There is increasing recognition amongst learning sciences researchers of the critical role that the body plays in thinking and reasoning across contexts and across disciplines. This workshop brings ideas of embodied learning and embodied cognition to the design of instructional environments that engage learners in new ways of moving within, and acting upon, the physical world. Using data and artifacts from participants' research and designs as a starting point, this workshop focuses on strategies for how to effectively leverage embodiment in learning activities in both technology and non-technology environments. Methodologies for studying/assessing the body's role in learning are also addressed

Molecules, ices and astronomy

Molecules in interstellar gas and in interstellar ices play a fundamental role in astronomy. However, the formation of the simplest molecule, molecular hydrogen, is still not fully understood. Similarly, although interstellar ice analogues have received much attention in the laboratory, the evolution of ices in the interstellar medium still requires further study. At UCL we have developed two separate experiments to address these issues and explore the following questions: How is H formed on dust-grain surfaces? What is the budget between internal, kinetic and surface energies in the formation process? What are the astronomical consequences of these results? For ices, we ask: How do molecules desorb from pure and from mixed ices in regions warmed by newly formed stars? What can molecules released from ices tell us about the star-formation process? We put our results in the context of other laboratory work and we describe their application to current problems in astronomy