Direction for the Future - Successive Acceleration of Positive and Negative Ions Applied to Space Propulsion

Electrical space thrusters show important advantages for applications in outer space compared to chemical thrusters, as they allow a longer mission lifetime with lower weight and propellant consumption. Mature technologies on the market today accelerate positive ions to generate thrust. The ion beam is neutralized by electrons downstream, and this need for an additional neutralization system has some drawbacks related to stability, lifetime and total weight and power consumption. Many new concepts, to get rid of the neutralizer, have been proposed, and the PEGASES ion-ion thruster is one of them. This new thruster concept aims at accelerating both positive and negative ions to generate thrust, such that additional neutralization is redundant. This chapter gives an overview of the concept of electric propulsion and the state of the development of this new ion-ion thruster.Comment: 10 pages, contribution to the CAS-CERN Accelerator School: Ion Sources, Senec, Slovakia, 29 May - 8 June 2012, edited by R. Bailey. appears in CERN Yellow Report CERN-2013-007, pp.575-58

Calibration of uncertainty in the active learning of machine learning force fields

FFLUX is a machine learning force field that uses the maximum expected prediction error (MEPE) active learning algorithm to improve the efficiency of model training. MEPE uses the predictive uncertainty of a Gaussian process (GP) to balance exploration and exploitation when selecting the next training sample. However, the predictive uncertainty of a GP is unlikely to be accurate or precise immediately after training. We hypothesize that calibrating the uncertainty quantification within MEPE will improve active learning performance. We develop and test two methods to improve uncertainty estimates: post-hoc calibration of predictive uncertainty using the CRUDE algorithm, and replacing the GP with a student- t process. We investigate the impact of these methods on MEPE for single sample and batch sample active learning. Our findings suggest that post-hoc calibration does not improve the performance of active learning using the MEPE method. However, we do find that the student- t process can outperform active learning strategies and random sampling using a GP if the training set is sufficiently large

Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)‑2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives

This study is focused on describing the molecular mechanism beyond the molecular picture provided by the evolution of molecular orbitals, valence bond structures along the reaction progress, or conceptual density functional theory. Using bonding evolution theory (BET) analysis, we have deciphered the mechanism of the 1,3-dipolar rearrangement between acetonitrile oxide and (1S,2R,4S)-2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl acetate derivatives. The BET study revealed that the formation of the C−C bond takes place via a usual sharing model before the O−C one that is also formed in the halogenated species through a not very usual sharing model. The mechanism includes depopulation of the electron density at the N−C triple bond and creation of the V(N) and V(C) monosynaptic basins, depopulation of the former C−C double bond with the creation of V(C,C) basins, and final formation of the V(O,C) basin associated with the O−C bond. The topological changes along the reaction pathway take place in a highly synchronous way. BET provides a convenient quantitative method for deriving curly arrows and electron flow representation to unravel molecular mechanisms

Solution structure of Mannobioses unravelled by means of Raman optical activity

Structural analysis of carbohydrates is a complicated endeavour, due to the complexity and diversity of the samples at hand. Herein, we apply a combined computational and experimental approach, employing molecular dynamics (MD) and density functional theory (DFT) calculations together with NMR and Raman optical activity (ROA) measurements, in the structural study of three mannobiose disaccharides, consisting of two mannoses with varying glycosidic linkages. The disaccharide structures make up the scaffold of high mannose glycans and are therefore important targets for structural analysis. Based on the MD population analysis and NMR, the major conformers of each mannobiose were identified and used as input for DFT analysis. By systematically varying the solvent models used to describe water interacting with the molecules and applying overlap integral analysis to the resulting calculational ROA spectra, we found that a full quantum mechanical/molecular mechanical approach is required for an optimal calculation of the ROA parameters. Subsequent normal mode analysis of the predicted vibrational modes was attempted in order to identify possible marker bands for glycosidic linkages. However, the normal mode vibrations of the mannobioses are completely delocalised, presumably due to conformational flexibility in these compounds, rendering the identification of isolated marker bands unfeasible

Comparative study of positive and negative ion flows extracted from downstream plasmas beyond magnetic and electrostatic electron filters

In the present paper we compare the positive and negative ion flows created using a recently developed electrostatic grid-type filter with the flows formed using a magnetic filter. Langmuir probe measurements show electron cooling with both filters, allowing effective formation of negative ions via electron dissociative attachment in the region of low electron temperature. The energy distribution functions of positive and negative ions extracted from the filtered plasmas are measured in both systems showing an almost monoenergetic nature of the ions with the energy corresponding to the imposed extraction potential. It is shown that in both cases strongly electronegative plasmas where the negative ion density is much larger than the electron density can be formed downstream of the filter. Biasing an internal electrode or the electrostatic filter grid allows control of the plasma potential. In the case of the electrostatic filter the plasma could be biased negatively compared to ground and effective extraction of negative ion was achieved.В данной работе проведено сравнение потоков положительных и отрицательных ионов, генерируемых с использованием недавно разработанного электростатического сеточного фильтра с потоками, формируемыми с использованием магнитного фильтра. Измерения ленгмюровскими зондами показали эффективное “охлаждение” электронов при использовании обоих фильтров, обеспечивающее условия для эффективного образования отрицательных ионов в области с низкой электронной температурой в результате диссоциативного прилипания. Функции распределения по энергии положительных и отрицательных ионов, извлекаемых из вторичной плазмы, измеренные в обеих системах, показали моноэнергетичность генерируемых потоков ионов с энергией, соответствующей приложенному извлекающему потенциалу. Показано, что в обоих случаях возможно формирование сильно электроотрицательной плазмы на выходе фильтра с плотностью отрицательных ионов значительно превышающей плотность электронов. Смещение внутреннего электрода либо сетки фильтра позволило достичь управления потенциалом плазмы. В случае электростатического фильтра потенциал плазмы может принимать отрицательные значения по отношению к заземленному электроду, благодаря чему было достигнуто эффективное извлечение отрицательных ионов.У даній роботі проведено порівняння потоків позитивних і негативних іонів, що генеруються з використанням недавно розробленого електростатичного сіткового фільтру з потоками, що формуються з використанням магнітного фільтру. Вимірювання ленгмюрівськими зондами показали ефективне “охолоджування” електронів при використанні обох фільтрів, що забезпечує умови для ефективного утворення негативних іонів в області з низькою електронною температурою в результаті диссоціативного прилипання. Функції розподілу по енергії позитивних і негативних іонів, витягуваних з вторинної плазми, виміряні в обох системах, показали моноенергетичність потоків іонів, що генеруються, з енергією, відповідною до прикладеного витягуючого потенціалу. Показано, що в обох випадках можливе формування сильно електронегативної плазми на виході фільтру з щільністю негативних іонів що значно перевищує щільність електронів. Зсув потенціалу внутрішнього електроду або сітки фільтр дозволив досягти керування потенціалом плазми. У разі електростатичного фільтру потенціал плазми може приймати негативні значення по відношенню до заземленого електроду, завдяки чому було досягнуте ефективне витягання негативних іонів

Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

YesThe optimisation of a peptide-capped glycine using the novel force field FFLUX is presented. FFLUX is a force field based on the machine-learning method kriging and the topological energy partitioning method called Interacting Quantum Atoms. FFLUX has a completely different architecture to that of traditional force fields, avoiding (harmonic) potentials for bonded, valence and torsion angles. In this study, FFLUX performs an optimisation on a glycine molecule and successfully recovers the target density-functional theory energy with an error of 0.89 ± 0.03 kJ mol−1. It also recovers the structure of the global minimum with a root-mean-squared deviation of 0.05 Å (excluding hydrogen atoms). We also show that the geometry of the intra-molecular hydrogen bond in glycine is recovered accurately.EPSRC Established Career Fellowship [grant number EP/K005472

Non-Maxwellian Electron Energy Probability Functions in the plume of a SPT-100 Hall thruster

We present measurements of the electron density, the effective electron temperature, the plasma potential, and the electron energy probability function (EEPF) in the plume of a 1.5 kW-class SPT-100 Hall thruster, derived from cylindrical Langmuir probe measurements. The measurements were taken on the plume axis at distances between 550 and 1550 mm from the thruster exit plane, and at different angles from the plume axis at 550 mm for three operating points of the thruster, characterized by different discharge voltages and mass flow rates. The bulk of the electron population can be approximated as a Maxwellian distribution, but the measured distributions were seen to decline faster at higher energy. The measured EEPFs were best modelled with a general EEPF with an exponent alfa between 1.2 and 1.5, and their axial and angular characteristics were studied for the different operating points of the thruster. As a result, the exponent alfa from the fitted distribution was seen to be almost constant as a function of the axial distance along the plume, as well as across the angles. However, the exponent alfa was seen to be affected by the mass flow rate, suggesting a possible relationship with the collision rate, especially close to the thruster exit. The ratio of the specific heats, the gamma factor, between the measured plasma parameters was found to be lower than the adiabatic value of 5/3 for each of the thruster settings, indicating the existence of non-trivial kinetic heat fluxes in the near collisionless plume. These results are intended to be used as input and/or testing properties for plume expansion models in further work.This work was performed in the framework of the 'Model and Experimental validation of spacecraft-thruster Interactions (erosion) for electric propulsion thrusters plumes' (MODEX) project. MODEX is a collaboration between Airbus-DS, ESA, UC3M, ONERA, CNRS-ICARE and KTH aiming to provide a better understanding of the plasma properties in the far-plume of a Hall thruster. The project aimed at providing experimental measurements to better constrain the modelling, and therefore includes both the theoretical/modelling aspect (UC3M and ONERA) and the experimental aspect (KTH, CNRS, ESA and Airbus-DS). The test campaign was conducted at ESA/ESTEC in April-May 2017, using a SPT-100 Hall thruster provided by Airbus-DS. G Giono and J T Gudmundsson were partially supported by the Swedish Government Agency for Innovation Systems (VINNOVA) contracts no. 2016-04094 and 2014-0478, respectively