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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage

Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice formation and liquid–solid phase transitions, but with structural and dynamical signatures that map onto known regions of water’s phase diagram. Using terahertz (THz) absorption spectroscopy and ab initio molecular dynamics, we have investigated the ambient water confined in a supramolecular tetrahedral assembly, and determined that a dynamically distinct network of 9 ± 1 water molecules is present within the nanocavity of the host. The low-frequency absorption spectrum and theoretical analysis of the water in the Ga 4 L 6 12– host demonstrate that the structure and dynamics of the encapsulated droplet is distinct from any known phase of water. A further inference is that the release of the highly unusual encapsulated water droplet creates a strong thermodynamic driver for the high-affinity binding of guests in aqueous solution for the Ga 4 L 6 12– supramolecular construct.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Multiphase tin equation of state using density functional theory

In this work, we perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasiharmonic approximation over a range of volumes for each solid phase, and DFT-based molecular dynamics (DFT-MD) simulations of the liquid phase, including those of the melt curve using the Z method. Using the DFT results, we construct a tabular multiphase sesame equation of state for tin, referred to as sesame 2162. Comparisons to experimental data are made and show a high level of agreement in isobaric data, isothermal data, shock data, and phase boundary measurements, including measurements of the melt curve. The 2162 EOS will be useful for hydrodynamics simulations and has been designed with an eye toward hydrodynamics simulations that incorporate materials strength models and allow for modeling of the kinetics of phase transitions.

3-dimensional systems↗
DOE OSTI2021

FIERRO V.X

FIERRO is a modern C++ code intended to simulate quasi-static solid mechanics problems and transient, compressible material dynamic problems with Lagrangian methods, which have meshes with constant mass elements that move with the material. FIERRO is designed to aid a) material model research that has historically been done using commercial implicit and explicit finite element codes, b) numerical methods research, and c) computer science research. FIERRO supports user developed material models that adhere to several industry standard formats by using a C++ to Fortran interface to couple the model to the numerical solvers. FIERRO is built on the ELEMENTS library that supports a diverse suite of element types, including high-order elements, and quadrature rules. The mesh class within the ELEMENTS library is designed for efficient calculations on unstructured meshes and to minimize memory usage. FIERRO is designed to readily accommodate a range of numerical methods including continuous finite element, finite volume, and discontinuous Galerkin methods. FIERRO is designed to support explicit and implicit time integration methods. FIERRO only supports a single material in an element. No physical data exists within the code.

Morgan, Nathaniel↗
DOE OSTI2024

Hydrological control of chemical weathering and rock-carbon fluxes: East River, Colorado

This data package is used in the manuscript entitled “Hydrological control of chemical weathering and rock-carbon fluxes”. The field study was conducted in a lower montane hillslope of the East River watershed, underlain by Mancos Shale, within the lower 140 m section of a transect that extends nearly 1 km to its local peak. The data in this package, in CSV file format, were collected from Fall 2016 to fall 2021, including depth-resolved dynamic water table depths, subsurface water fluxes, solid phase (soil to bedrock) chemical compositions, geochemical properties of porewater and pore-gas, including radio carbon concentrations. The detailed methods of field studies, laboratory chemical analyses, and calculations are described in the Methods section and in the dataset file: Wan_et_al_Methods.pdf. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Direct Measurement of Mass-Temperature Distributions in the Core of Implosions on the National Ignition Facility (Full Technical Final Report)

Inertial confinement fusion plasmas are characterized by several kilo-electron-volt (keV) electron temperatures and ion and electron densities approaching 100 to 1000 times solid. In these implosions which simulate the dynamics of our sun, spectroscopic dopants can lead to detailed exploration of the plasma gradients that are not possible in other places. This is both in the central core pressure and temperature as well as any “mix” resultant from ablation and hydrodynamic interactions. This work will show new Bayesian atomic physics models applied to ICF plasmas to give both the temperature and density of the internal hot spot to better describe the physical nature of these implosions along with trying to spatially resolve the mix coming from the ablator region. The mission impact is to demonstrate this effect and to lead to a more quantitative description of mix in inertial confinement plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Iodine Waste Form Corrosion: PNNL Summary Testing Report

A test method to correlate the laboratory corrosion behavior of iodine-containing waste forms (IWFs) to a conceptual long-term corrosion models is required. Several candidate methods have been evaluated previously, and each method presents unique challenges and limitations. Dynamic leach tests have emerged as the preferred candidate test method to evaluate IWFs and parameterize an eventual long-term corrosion model. This report was prepared in support of this effort to define the test suite to evaluate the corrosion of IWFs, with the goal of defining and parameterizing a conceptual long-term corrosion model. A review was presented highlighting the high degree of variability between the IWF corrosion data that is available in the literature and the need for a standardized test suite. The targeted test suite is composed of a single interval screening test, a dynamic leach test, and post-test solid characterization of the monolithic IWF samples. The data presented serves two purposes: to expand the range of IWFs evaluated with the test suite to assess method variability and to further understand the corrosion of IWFs to best inform conceptual long-term corrosion model development. A series of IWF types were included in the testing, including hot isostatically pressed Ag-mordenite, silver functionalized silica-based aerogels, iodosodalites (hot isostatic pressing, sintered, glass bonded ceramic), iodoapatite, tellurite glass and glass composite materials.

42 ENGINEERING↗
NASA NTRS1978

Traction and lubricant film temperature as related to the glass transition temperature and solidification

Does a traction fluid have to be a glass or solid under operating conditions. Infrared spectra on dynamic EHD contacts of several types of fluid were used to determine the surface and oil-film temperatures. Polarized spectral runs were made to study molecular alignment. Static glass transition pressures at appropriate temperatures were between 0.1 and 2.0 GPa, with the traction fluid showing the highest. In the EHD contact region, the traction fluid showed both the highest film temperatures as well as the greatest degree of molecular alignment. A plot of the difference between the film and surface temperatures vs shear rate resulted in a master plot valid for all the fluids. From this work, the authors propose a model of 'fluid' traction, where friction between parallel rough molecules provides the traction.

Lauer, J. L.↗
NASA NTRS1980

An empirical propellant response function for combustion stability predictions

An empirical response function model was developed for ammonium perchlorate propellants to supplant T-burner testing at the preliminary design stage. The model was developed by fitting a limited T-burner data base, in terms of oxidizer size and concentration, to an analytical two parameter response function expression. Multiple peaks are predicted, but the primary effect is of a single peak for most formulations, with notable bulges for the various AP size fractions. The model was extended to velocity coupling with the assumption that dynamic response was controlled primarily by the solid phase described by the two parameter model. The magnitude of velocity coupling was then scaled using an erosive burning law. Routine use of the model for stability predictions on a number of propulsion units indicates that the model tends to overpredict propellant response. It is concluded that the model represents a generally conservative prediction tool, suited especially for the preliminary design stage when T-burner data may not be readily available. The model work included development of a rigorous summation technique for pseudopropellant properties and of a concept for modeling ordered packing of particulates.

Hessler, R. O.↗
NASA NTRS1991

Space Shuttle Redesigned Solid Rocket Motor nozzle natural frequency variations with burn time

The effects of erosion and thermal degradation on the Space Shuttle Redesigned Solid Rocket Motor (RSRM) nozzle's structural dynamic characteristics were analytically evaluated. Also considered was stiffening of the structure due to internal pressurization. A detailed NASTRAN finite element model of the nozzle was developed and used to evaluate the influence of these effects at several discrete times during motor burn. Methods were developed for treating erosion and thermal degradation, and a procedure was developed to account for internal pressure stiffening using differential stiffness matrix techniques. Results were verified using static firing test accelerometer data. Fast Fourier Transform and Maximum Entropy Method techniques were applied to the data to generate waterfall plots which track modal frequencies with burn time. Results indicate that the lower frequency nozzle 'vectoring' modes are only slightly affected by erosion, thermal effects and internal pressurization. The higher frequency shell modes of the nozzle are, however, significantly reduced.

Lui, C. Y.↗
NASA NTRS1992

Orbital, Rotational, and Climatic Interactions

The report of an international meeting on the topic of Orbital, Rotational, and Climatic Interactions, which was held 9-11 Jul. 1991 at the Johns Hopkins University is presented. The meeting was attended by 22 researchers working on various aspects of orbital and rotational dynamics, paleoclimate data analysis and modeling, solid-Earth deformation studies, and paleomagnetic analyses. The primary objective of the workshop was to arrive at a better understanding of the interactions between the orbital, rotational, and climatic variations of the Earth. This report contains a brief introduction and 14 contributed papers which cover most of the topics discussed at the meeting.

Bills, Bruce G.↗
NASA NTRS1995

A kinematically driven anisotropic viscoelastic constitutive model applied to tires

Aircraft tires are composite structures manufactured with viscoelastic materials such as carbon black filled rubber and nylon cords. When loaded they experience large deflections and moderately large strains. Detailed structural models of tires require the use of either nonlinear shell or nonlinear three dimensional solid finite elements. Computational predictions of the dynamic response of tires must consider the composite viscoelastic material behavior in a realistic fashion. We describe a modification to a nonlinear anisotropic shell finite element so it can be used to model viscoelastic stresses during general deformations. The model is developed by introducing internal variables of the type used to model elastic strain energy. The internal variables are strains, curvatures, and transverse shear angles which are in a one-to-one correspondence with the generalized coordinates used to model the elastic strain energy for nonlinear response. A difference-relaxation equation is used to relate changes in the observable strain field to changes in the internal strain field. The internal stress state is introduced into the equilibrium equations by converting it to nodal loads associated with the element's displacement degrees of freedom. In this form the tangent matrix in the Newton-Raphson solution algorithm is not modified from its form for the nonlinear statics problem. Only the gradient vector is modified and the modification is not computationally costly. The existing finite element model for the Space Shuttle nose gear tire is used to provide examples of the algorithm. In the first example, the tire's rim is displaced at a constant rate up to a fixed value. In the second example, the tire's rim is enforced to follow a saw tooth load and unload curve to generate hysteresis loops.

Johnson, Arthur R.↗
NASA NTRS2011

Aerodynamic Testing of the Orion Launch Abort Tower Separation with Jettison Motor Jet Interactions

The aerodynamic database for the Orion Launch Abort System (LAS) was developed largely from wind tunnel tests involving powered jet simulations of the rocket exhaust plumes, supported by computational fluid dynamics (CFD) simulations. The LAS contains three solid rocket motors used in various phases of an abort to provide propulsion, steering, and Launch Abort Tower (LAT) jettison from the Crew Module (CM). This paper describes a pair of wind tunnel experiments performed at transonic and supersonic speeds to determine the aerodynamic effects due to proximity and jet interactions during LAT jettison from the CM at the end of an abort. The tests were run using two different scale models at angles of attack from 150deg to 200deg , sideslip angles from -10deg to +10deg , and a range of powered thrust levels from the jettison motors to match various jet simulation parameters with flight values. Separation movements between the CM and LAT included axial and vertical translations as well as relative pitch angle between the two bodies. The paper details aspects of the model design, nozzle scaling methodology, instrumentation, testing procedures, and data reduction. Sample data are shown to highlight trends seen in the results.

Rhode, Matthew N.↗
NASA NTRS2018

Plasticity and Damage Modeling of Stress Asymmetry and Dynamic Behavior of AFS Additive Manufactured Aluminum Alloy 2219

The Solid State Additive Manufacturing (AM) process referred as MELD that fabricated the samples in this study, provides a new path for repairing, coating, joining and additive manufacturing metals and metal matrix composites. This research will be the first application of a physics-based microstructure dependent internal state variable (ISV) plasticity and damage material model to capture the mechanical response of an AM Aluminum Alloy (AA) 2219 via the MELD process. In this research, a microstructure-based internal state variable (ISV) plasticity-damage model was used to capture the mechanical behavior of AFS 2219 aluminum alloy. Aeroprobe Corporation, creator and patent holder for the MELD process, fabricated the material by pushing a solid filler rod of AA2219-T861 material through a hollow rotating tool onto an AA2219 T851 plate substrate. As feedstock, solid or powder precursor metals are pushed through a nonconsumable rotating cylindrical tool. Herein, added layers are deposited and metallurgically bonded to substrate material or previously deposited layers by the heat generated from the rotating tool through plastic deformation of the filler material. Once a layer has been added, the tool height increases, and starts the deposition of the next layer. This process results in beneficial properties such as grain refinement, homogenization and reduced porosity (fully dense). This process will experience temperatures similar to those in the weld nugget zone (WNZ) in friction stir welding (FSW), ranging from 0.6-0.9 Tm, with Tm being the melting point of the material. MELD is highly scalable with AA deposition rates reaching over 1000 cm3/hr, which allows for MELD being used for repairs, coatings, and building components. A motivating factor driving the research for physics-based history dependent material modeling of MELD components is the ability to accurately capture the stress-state and strain rate dependence in the material caused by variations in material microstructure from the MELD processing of new or repaired components. The ISV model incorporates microstructural content and is consistent with continuum level kinematics, kinetics, and thermodynamics. These features allow the ISV model to capture large deformations at the structural scale using the kinematic and isotropic hardening, while microscale damage is obtained from the microstructural features. The benefits of the ISV model arise from the inclusion of structure-property relationships identified from microstructural characterization and experimentation. The Bauschinger effect (BE) is an important concept, vital in the accurate prediction of cyclic stress-strain response of ductile materials such as metals. The ISV model has been successfully used to capture the behavior and damage, and the BE of different aluminum alloys and steels. The ISV model uses kinematic and isotropic hardening to help capture deformations of the material at the macro scale. To understand this hardening relationship, calculating the kinematic and isotropic hardening relationship in the material is warranted for a high-fidelity model. Electron Backscattered Diffraction (EBSD) was used to characterize the as-fabricated microstructure, where a fully-dense equiaxed grain morphology with average grain size of 2.5 μm was observed. Microhardness mapping of the as-built structures, monotonic tension and compression experiments at both quasi-static (0.001/s) strain rates, tension-followed-by-compression and compression-followed-by-tension experiments were performed to obtain the set of plasticity and damage constants necessary to capture strain rate and stress state behavior of this additive material. To calibrate the plasticity-damage model, a single set of constants were determined to capture the different stress states the MELD AA2219. One set of the constants was determined from experimental true stress-strain curves for the tension and compression data. Additionally, microstructural information and data from the open literature were used as the other model constants. This research is a first of its kind for AFS AA2219, includes correlating the ISV model to the monotonic experimental results that capture the isotropic and kinematic plasticity mechanical response.

Rivera, O. G.↗
NASA NTRS2023

Sea Surface Temperature Gradients Estimation Using Top-of-Atmosphere Observations from the ESA Earth Explorer 10 Harmony Mission: Preliminary Studies

The Harmony satellite mission was recently approved as the next European Space Agency (ESA) Earth Explorer 10. The mission science objectives cover several applications related to solid earth, the cryosphere, upper-ocean dynamics and air–sea interactions. The mission consists of a constellation of two satellites, flying with the Copernicus Sentinel 1 (C or D) spacecraft, each hosting a C-band receive-only radar and a thermal infrared (TIR) payload. From an ocean dynamics/air–sea interaction perspective, the mission will provide the unique opportunity to observe simultaneously the signature of submesoscale upper-ocean processes via synthetic aperture radar and TIR imagery. The TIR imager is based on microbolometer technology and its acquisitions will rely on four channels: three narrow-band channels yielding observations at a ≃1 km spatial sampling distance (SSD) and a panchromatic (PAN, 8–12 μm) channel characterized by a ≃300 m SSD. Our study investigates the potential of Harmony in retrieving spatial features related to sea surface temperature (SST) gradients from the high-resolution PAN channel, relying on top-of-atmosphere (TOA) observations. Compared to a standard SST gradient retrieval, our approach does not require atmospheric correction, thus avoiding uncertainties due to inter-channel co-registration and radiometric consistency, with the possibility of exploiting the higher resolution of the PAN channel. The investigations were carried out simulating the future Harmony TOA radiances (TARs), as well as relying on existing state-of-the-art level 1 satellite products. Our approach enables the correct description of SST features at the sea surface avoiding the generation of spurious features due to atmospheric correction and/or instrumental issues. In addition, analyses based on existing satellite products suggest that the clear-sky TOA observations, in a typical mid-latitude scene, allow the reconstruction of up to 85% of the gradient magnitudes found at the sea-surface level. The methodology is less efficient in tropical areas, suffering from smoothing effects due to the high concentrations of water vapor.

sea surface temperature (SST)↗
NASA NTRSDate not supplied

Effect of Vacuum on Force Response of an Ultrasonic Penetrator

Introduction: The Apollo astronauts encountered higher than expected resistances when interacting with the lunar soil via the Apollo Lunar Surface Drill (ALSD) and the trenching tool. Reducing the force required to move tools or other mechanical components through regolith will impact many steps of the resource extraction process. Force reduction has been achieved in soil materials by imparting vibration to tooling interfaces such as a vibratory farming cultivator, a percussive scoop, and ultrasonically resonant penetrators. Vibration-assisted tools in granular media reduce interaction forces by fluidizing a volume around the tool, allowing the tool to progress through a dynamic (fluid) medium instead of a static (solid) medium. This work seeks to quantify ultrasonic vibration’s effect on the force response of a penetrator in lunar soil simulant in vacuum sufficient to be within the molecular flow regime of any disturbed gases. Methods: A custom vacuum chamber setup, CUBEvac, was designed and built to facilitate penetration testing in a high vacuum environment, for comparison to penetration behavior in ambient terrestrial environment. A two-stage pumping system (Agilent Triscroll 600 roughing pump, Agilent VHS-6 oil diffusion pump) reached chamber pressures of about 5x10-6 Torr with regolith simulant in place. Figure 1 is a schematic of the heart of the assembly (note the penetration drive mechanisms above the chamber feedthrough and the regolith simulant sample in the bottom are not shown). The penetration actuation stack was comprised of a stepper motor driving a lead screw to move the ultra-sonic probe vertically inside the chamber. Motion was coordinated with an Arduino Uno. GRC-3 lunar simulant was used for this set of experiments. Samples were prepared in a four-liter stain-less steel, cylindrical pot with an internal diameter of approximately 15.56 cm (6.125 in) and a depth of 19.37 cm (7 5/8 in) for testing. The soil was baked out prior to compaction preparation as a measure to reduce soil moisture which interfered with pump down capacity. The soil was not baked again if it was removed from the vacuum chamber, prepped, and immediately returned to the vacuum chamber for pump down. The soil was compacted using a 60 Hz vibration table with a surcharge of 34 kg place on top of the soil in the container. Prepared soil samples weighed approximately 6.5 kg (bulk density 1.895-1.934 g/cm3). Two probe end effectors were tested: A cone penetrometer (static only) with a nominal diameter of 12.7 mm (0.5 in) and a nominal height of 28.6 mm (1.125 in); and a vibrating cylindrical probe measuring 12.7 mm in diameter and 50.8 mm in effective length from the tip (Figure 2). The cylindrical probe vibrated resonantly at 20 kHz with an amplitude 23 μm. The cone penetration tests were conducted to assess potential soil behavior differences in vacuum. The cylinder probe tests were conducted as the primary subject of this investigation to assess force response in vacuum. For each test, a regolith simulant sample was load-ed and compacted in the chamber, which was then evacuated for roughly 18 hours to reach the lowest possible pressure (approximately 5x10-6 Torr for most tests). The probe was then moved to about 10 mm above the soil surface before being pushed to a depth of 50 mm for the cylinder probe tests and to a depth of 100 mm for the cone penetrometer tests, both at a speed of 2 mm/s. The simulant samples were prepared the same for all tests. Ideally, they would respond consistently to probe penetration under ambient and vacuum conditions. This was evaluated by measuring the resistance of representative prepared simulant beds with a standard cone penetrometer in both environments. Results and Discussion: The resistance of the simulant samples in the vacuum tests was consistently lower than in the ambient tests as determined by the cone penetration tests. Thus, the ambient and vacuum results cannot be compared directly; work is underway to de-confound and better correlate the data. Still, figures 3-6 show that probe penetration forces are lower overall in the vacuum environment. In both environments, resonant vibration of the probe provides two useful effects: It reduces the probe penetration force and smooths the force-depth curve, significantly reducing local maxima. These effects have implications for various potential applications, such as astronaut hand-tools, where benefits (reducing astronaut effort) outweigh the cost of the additional energy re-quired to generate vibration. These results demonstrate that resonantly vibrating tools can meaningfully reduce the penetration force required for excavation, probing, and drilling tools in simulated lunar regolith deposits under vacuum levels approaching those that will be experience on the Moon’s surface. Lunar-gravity, ambient environment tests are scheduled soon. The effects of realistic temperatures and temperature gradients and deeper vacuum remain to be tested.

E Rezich↗
DOE OSTI2023

Design and Contruction of a Longitudinally Polarized Solid Nuclear Target for CLAS12

A new polarized nuclear target has been developed, constructed, and deployed at Jefferson Laboratory in Newport News, VA for use with the upgraded 12 GeV CEBAF (Continuous Electron Beam Accelerator Facility) accelerator and the Hall B CLAS12 (12 GeV CEBAF Large Acceptance Spectrometer) detector array. This ?APOLLO? (Ammonia PO-Larized LOngitudinally) target is a longitudinally polarized, solid ammonia, nuclear target which employs DNP (Dynamic Nuclear Polarization) to induce a net polarization in samples of protons (NH3) and deuterons (ND3) cooled to 1 K via helium evaporation, held in a 5 T polarizing field supplied by the CLAS12 spectrometer, and irradiated with 140 GHz microwave radiation. It was utilized in the RGC (Run Group C) experiment suite through a collaboration of the JLab Target Group, Old Dominion University, Christopher Newport University, the University of Virginia, and the CLAS Collaboration. RGC comprised six experiments which measured multiple spin-dependent observables across a wide kinematic phase space for use in nucleon spin studies. The dimensional constraints necessary for the incorporation of APOLLO into CLAS12, as well as the considerations necessary to utilize the CLAS12 solenoid, introduced unique challenges to the target design. This document presents the innovative solutions developed for these challenges including a novel material transport system, superconducting magnetic correction coils, and an all new bespoke NMR (Nuclear Magnetic Resonance) system. In addition to a detailed description of the complete target system and an initial report of the RGC experimental run, it will also present a study of Quark-Hadron Duality in the g1 spin structure function based on Hall B EG1b data and pQCD fits from the JAM (Jefferson Lab Angular Momentum) Collaboration.

Lagerquist, Victoria Lagerquist↗
DOE OSTI2020

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗