Digitalization Platform for Mechanistic Modeling of Battery Cell Production

he application of batteries in electric vehicles and stationary energy-storage systems is widely seen as a promising enabler for a sustainable mobility and for the energy sector. Although significant improvements have been achieved in the last decade in terms of higher battery performance and lower production costs, there remains high potential to be tapped, especially along the battery production chain. However, the battery production process is highly complex due to numerous process–structure and structure–performance relationships along the process chain, many of which are not yet fully understood. In order to move away from expensive trial-and-error operations of production lines, a methodology is needed to provide knowledge-based decision support to improve the quality and throughput of battery production. In the present work, a framework is presented that combines a process chain model and a battery cell model to quantitatively predict the impact of processes on the final battery cell performance. The framework enables coupling of diverse mechanistic models for the individual processes and the battery cell in a generic container platform, ultimately providing a digital representation of a battery electrode and cell production line that allows optimal production settings to be identified in silico. The framework can be implemented as part of a cyber-physical production system to provide decision support and ultimately control of the production line, thus increasing the efficiency of the entire battery cell production process

Highly site-specific H2 adsorption on vicinal Si(001) surfaces

Experimental and theoretical results for the dissociative adsorption of H_2 on vicinal Si(001) surfaces are presented. Using optical second-harmonic generation, sticking probabilities at the step sites are found to exceed those on the terraces by up to six orders of magnitude. Density functional theory calculations indicate the presence of direct adsorption pathways for monohydride formation but with a dramatically lowered barrier for step adsorption due to an efficient rehybridization of dangling orbitals.Comment: 5 pages, 4 figures, submitted to Phys. Rev. Lett. (1998). Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Spin dynamics of molecular nanomagnets fully unraveled by four-dimensional inelastic neutron scattering

Molecular nanomagnets are among the first examples of spin systems of finite size and have been test-beds for addressing a range of elusive but important phenomena in quantum dynamics. In fact, for short-enough timescales the spin wavefunctions evolve coherently according to the an appropriate cluster spin-Hamiltonian, whose structure can be tailored at the synthetic level to meet specific requirements. Unfortunately, to this point it has been impossible to determine the spin dynamics directly. If the molecule is sufficiently simple, the spin motion can be indirectly assessed by an approximate model Hamiltonian fitted to experimental measurements of various types. Here we show that recently-developed instrumentation yields the four-dimensional inelastic-neutron scattering function S(Q,E) in vast portions of reciprocal space and enables the spin dynamics to be determined with no need of any model Hamiltonian. We exploit the Cr8 antiferromagnetic ring as a benchmark to demonstrate the potential of this new approach. For the first time we extract a model-free picture of the quantum dynamics of a molecular nanomagnet. This allows us, for example, to examine how a quantum fluctuation propagates along the ring and to directly test the degree of validity of the N\'{e}el-vector-tunneling description of the spin dynamics

Flexible energy conversion and storage via high-temperature gas-phase reactions: The piston engine as a polygeneration reactor

Piston engines are typically considered devices converting chemical energy into mechanical power via internal combustion. But more generally, their ability to provide high-pressure and high-temperature conditions for a limited time means they can be used as chemical reactors where reactions are initiated by compression heating and subsequently quenched by gas expansion. Thus, piston engines could be “polygeneration” reactors that can flexibly change from power generation to chemical synthesis, and even to chemical-energy storage. This may help mitigating one of the main challenges of future energy systems – accommodating fluctuations in electricity supply and demand. Investments in devices for grid stabilization could be more economical if they have a second use. This paper presents a systematic approach to polygeneration in piston engines, combining thermodynamics, kinetics, numerical optimization, engineering, and thermo-economics. A focus is on the fuel-rich conversion of methane as a fuel that is considered important for the foreseeable future. Starting from thermodynamic theory and kinetic modeling, promising systems are selected. Mathematical optimization and an array of experimental kinetic investigations are used for model improvement and development. To evaluate technical feasibility, experiments are then performed in both a single-stroke rapid compression machine and a reciprocating engine. In both cases, chemical conversion is initiated by homogeneous-charge compression-ignition. A thermodynamic and thermo-economic assessment of the results is positive. Examples that illustrate how the piston engine can be used in polygeneration processes to convert methane to higher-value chemicals or to take up carbon dioxide are presented. Open issues for future research are addressed

Determination of the pion-nucleon coupling constant and scattering lengths

We critically evaluate the isovector GMO sum rule for forward pion-nucleon scattering using the recent precision measurements of negatively charged pion-proton and pion-deuteron scattering lengths from pionic atoms. We deduce the charged-pion-nucleon coupling constant, with careful attention to systematic and statistical uncertainties. This determination gives, directly from data a pseudoscalar coupling constant of 14.11+-0.05(statistical)+-0.19(systematic) or a pseudovector one of 0.0783(11). This value is intermediate between that of indirect methods and the direct determination from backward neutron-proton differential scattering cross sections. We also use the pionic atom data to deduce the coherent symmetric and antisymmetric sums of the negatively charged pion-proton and pion-neutron scattering lengths with high precision. The symmetric sum gives 0.0012+-0.0002(statistical)+-0.0008 (systematic) and the antisymmetric one 0.0895+-0.0003(statistical)+-0.0013(systematic), both in units of inverse charged pion-mass. For the need of the present analysis, we improve the theoretical description of the pion-deuteron scattering length.Comment: 27 pages, 5 figures, submitted to Phys. Rev. C, few modifications and clarifications, no change in substance of the pape

The H1 Forward Proton Spectrometer at HERA

The forward proton spectrometer is part of the H1 detector at the HERA collider. Protons with energies above 500 GeV and polar angles below 1 mrad can be detected by this spectrometer. The main detector components are scintillating fiber detectors read out by position-sensitive photo-multipliers. These detectors are housed in so-called Roman Pots which allow them to be moved close to the circulating proton beam. Four Roman Pot stations are located at distances between 60 m and 90 m from the interaction point.Comment: 20 pages, 10 figures, submitted to Nucl.Instr.and Method

Calculating the energy spectra of magnetic molecules: application of real- and spin-space symmetries

The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ symmetries; in particular we focus on the spin-rotational symmetry SU(2) in combination with point-group symmetries. With these methods one is able to block-diagonalize the Hamiltonian and thus to treat spin systems of unprecedented size. In addition it provides a spectroscopic labeling by irreducible representations that is helpful when interpreting transitions induced by Electron Paramagnetic Resonance (EPR), Nuclear Magnetic Resonance (NMR) or Inelastic Neutron Scattering (INS). It is our aim to provide the reader with detailed knowledge on how to set up such a diagonalization scheme.Comment: 29 pages, many figure

Break up of heavy fermions at an antiferromagnetic instability

We present results of high-resolution, low-temperature measurements of the Hall coefficient, thermopower, and specific heat on stoichiometric YbRh2Si2. They support earlier conclusions of an electronic (Kondo-breakdown) quantum critical point concurring with a field induced antiferromagnetic one. We also discuss the detachment of the two instabilities under chemical pressure. Volume compression/expansion (via substituting Rh by Co/Ir) results in a stabilization/weakening of magnetic order. Moderate Ir substitution leads to a non-Fermi-liquid phase, in which the magnetic moments are neither ordered nor screened by the Kondo effect. The so-derived zero-temperature global phase diagram promises future studies to explore the nature of the Kondo breakdown quantum critical point without any interfering magnetism.Comment: minor changes, accepted for publication in JPS