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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 181 records · Page 10

Light-Induced Currents at Domain Walls in Multiferroic BiFeO3.

Multiferroic BiFeO3 (BFO) films with spontaneously formed periodic stripe domains can generate above-gap open circuit voltages under visible light illumination; nevertheless the underlying mechanism behind this intriguing optoelectronic response has not been understood to date. Here, we make contact-free measurements of light-induced currents in epitaxial BFO films via detecting terahertz radiation emanated by these currents, enabling a direct probe of the intrinsic charge separation mechanisms along with quantitative measurements of the current amplitudes and their directions. In the periodic stripe samples, we find that the net photocurrent is dominated by the charge separation across the domain walls, whereas in the monodomain samples the photovoltaic response arises from a bulk shift current associated with the non-centrosymmetry of the crystal. The peak current amplitude driven by the charge separation at the domain walls is found to be 2 orders of magnitude higher than the bulk shift current response, indicating the prominent role of domain walls acting as nanoscale junctions to efficiently separate photogenerated charges in the stripe domain BFO films. These findings show that domain-wall-engineered BFO thin films offer exciting prospects for ferroelectric-based optoelectronics, as well as bias-free strong terahertz emitters.

36 MATERIALS SCIENCE↗

Probing Metastable Domain Dynamics via Automated Experimentation in Piezoresponse Force Microscopy

The dynamics of complex topological defects in ferroelectric materials is explored using automated experimentation in piezoresponse force microscopy. Specifically, a complex trigger system (i.e., “FerroBot”) is employed to study metastable domain-wall dynamics in Pb 0.6 Sr 0.4 TiO 3 thin films. Several regimes of superdomain wall dynamics have been identified, including smooth domain-wall motion and significant reconfiguration of the domain structures. We have further demonstrated that microscopic mechanisms of the domain-wall dynamics can be identified; i.e., domain-wall bending can be separated from irreversible domain reconfiguration regimes. In conjunction, phase-field modeling was used to corroborate the observed mechanisms. As such, the observed superdomain dynamics can provide a model system for classical ferroelectric dynamics, much like how colloidal crystals provide a model system for atomic and molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using Domain Insertion to Create Sulfite Reductases That Present Chemical-Dependent Activities

Domain insertion can be used to create oxidoreductases whose activities are dependent upon analyte binding. To date, most domain insertion studies have targeted relatively small oxidoreductases of known structure, so it remains unclear how to apply this protein engineering approach to large hetero-oligomeric proteins that require dynamic conformational changes for catalysis. To address this question, we studied the effects of peptide and domain insertions on the activity of NADPH-dependent sulfite reductase (SiR) from Escherichia coli, a dodecameric oxidoreductase containing four hemoprotein and eight flavoprotein subunits. SiR mutational tolerance was first evaluated using systematic octapeptide insertion and a cellular selection, which identified regions across the hemoprotein structure that retain parent-like activity following insertion. When a ligand-binding domain was inserted at backbone locations tolerant to peptide insertion, including sites proximal and distal from the intersubunit interfaces, ∼90% retained catalytic activity, and >50% presented activity that is regulated by an endocrine disruptor. With one domain insertion variant, the conditional production of sulfide could be monitored electrochemically from cells using a bioelectrochemical reactor. These results show how systematic peptide insertion can be used to inform domain insertion in a large heterooligomeric protein complex, and they illustrate how SiR can be engineered to convert chemical information in the environment into a redox-active metabolite that diffuses across the cell membrane.

bacteria↗

Allosteric regulation of thioesterase superfamily member 1 by lipid sensor domain binding fatty acids and lysophosphatidylcholine

Nonshivering thermogenesis occurs in brown adipose tissue to generate heat in response to cold ambient temperatures. Thioesterase superfamily member 1 (Them1) is transcriptionally up-regulated in brown adipose tissue upon exposure to the cold and suppresses thermogenesis in order to conserve energy reserves. It hydrolyzes long-chain fatty acyl-CoAs that are derived from lipid droplets, preventing their use as fuel for thermogenesis. In addition to its enzymatic domains, Them1 contains a C-terminal StAR-related lipid transfer (START) domain with unknown ligand or function. By complementary biophysical approaches, we show that the START domain binds to long-chain fatty acids, products of Them1’s enzymatic reaction, as well as lysophosphatidylcholine (LPC), lipids shown to activate thermogenesis in brown adipocytes. Certain fatty acids stabilize the START domain and allosterically enhance Them1 catalysis of acyl-CoA, whereas 18:1 LPC destabilizes and inhibits activity, which we verify in cell culture. Additionally, we demonstrate that the START domain functions to localize Them1 near lipid droplets. Overall, these findings define the role of the START domain as a lipid sensor that allosterically regulates Them1 activity and spatially localizes it in proximity to the lipid droplet.

60 APPLIED LIFE SCIENCES↗

Structure of domain walls in chiral spin liquids

The chiral spin liquid is a canonical state of quantum spins combining topological and symmetry-breaking order, and possible experimental realizations have attracted growing interest. We examine the physics at interfaces between chiral spin liquid domains of opposite chirality. We show that a self-consistent mean-field description of spinons remains possible in the vicinity of a domain wall and use this to formulate a Ginzburg–Landau theory of the domain wall. The bulk of a chiral spin liquid contains gapped spinon excitations and gauge fluctuations, set by a finite spinon mass and a nonzero spinon Chern number. A third class of excitations consists of amplitude fluctuations of the spinon hoppings, which admit a geometric interpretation in terms of effective vielbein fields. These fluctuations are usually neglected because they are irrelevant for a homogeneous chiral spin liquid and are suppressed in standard large- N treatments. Going beyond the purely topological Chern–Simons limit, we incorporate these fluctuations into an effective field theoretic framework and show that they generate momentum-dependent corrections, including Chern–Simons-like linear terms and higher-order contributions, beyond the universal topological limit. We then analyze nontopological properties, including domain wall tension and edge velocity, and explain how they modify observables relative to the uniform case. These results connect measurable, nonuniversal quantities such as domain wall width, domain wall tension, and edge velocity to microscopic parameters and provide concrete targets for experiments.

domain walls↗

Symmetry breaking during low-temperature domain formation in micron-sized magnetite crystals

We report the results of synchrotron Bragg Coherent x-ray Diffraction Imaging (BCDI) experiments to investigate domain formation in a micron-sized magnetite crystal undergoing the Verwey transition at low temperature. A strong splitting of the measured 311 Bragg reflection was observed in the low-temperature phase, indicating the formation of domains. BCDI revealed pronounced strain distributions, characterized by a clear layered stripe domain structure in real-space. Stripes were seen only along the [001] crystallographic direction, normal to the substrate surface direction, breaking the symmetry of the cubic high-temperature phase. It is argued that other domain directions were suppressed by the sample mounting orientation. More surprisingly, only a single domain orientation was observed, suggesting an additional symmetry-breaking influence originating from the shape of the crystal. Gaining insight into how thermal effects induce the formation of layered or striped phases offers a valuable framework for understanding the development of mesoscopic domains and strain patterns in functional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ferroelectric switching pathways and domain structure of SrBi 2 ⁢(Ta,Nb) 2 ⁢O 9 from first principles

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 ⁢B 2 ⁢O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 ⁢B 2 ⁢O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

The structure of a 180° uncharged rotational domain wall in a multiaxial ferroelectric film is studied in the framework of an analytical Landau-Ginzburg-Devonshire (LGD) approach. Finite element modeling (FEM) is used to solve numerically the system of the coupled nonlinear Euler-Lagrange (EL) second-order differential equations for two components of polarization. We show that the structure of the domain wall and corresponding metastable or stable phase of the film are controlled by a single parameter—the dimensionless ferroelectric anisotropy factor μ. We fitted the static profile of a solitary domain wall, calculated by FEM, with kinklike functions for polarization components, and extracted the five μ-dependent parameters from the fitting to FEM curves. The surprisingly high accuracy of the fitting results for two polarization components in the entire μ range allows us to conclude that the analytical functions, which are trial functions in the direct variational method, can be treated as a high-accuracy variational solution of the static EL equations. We further derive exact two-component analytical solutions of the static EL equations for a polydomain 180° domain structure in a multiaxial ferroelectric film. Using these, we derive analytical expressions for the system free energy and analyze its dependence on the film thickness and boundary conditions at the film surfaces. The single-domain state is ground for zero polarization derivative at the surfaces, while the polydomain states minimize the system energy for zero polarization at the surfaces. Counterintuitively, the energy of the polydomain states split into two levels, “0” and “1,” for zero polarization at the surfaces, and each of the levels contains a large number of close-energy sublevels, whose structure is characterized by a different number and type of domain walls. The analytical solutions can become a useful tool for Bayesian analysis of high-resolution scanning transmission electron microscopy images in ferroelectric films.

36 MATERIALS SCIENCE↗

A general framework for substructuring-based domain decomposition methods for models having nonlocal interactions [including apppendix B]

A rigorous mathematical framework is provided for a substructuring-based domain-decomposition approach for nonlocal problems that feature interactions between points separated by a finite distance. Here, by substructuring it is meant that a traditional geometric configuration for local partial differential equation problems is used in which a computational domain is subdivided into non-overlapping subdomains. In the nonlocal setting, this approach is substructuring-based in the sense that those subdomains interact with neighboring domains over interface regions having finite volume, in contrast to the local PDE setting in which interfaces are lower dimensional manifolds separating abutting subdomains Key results include the equivalence between the global, single-domain nonlocal problem and its multi-domain reformulation, both at the continuous and discrete levels. These results provide the rigorous foundation necessary for the development of efficient solution strategies for nonlocal domain-decomposition methods.

97 MATHEMATICS AND COMPUTING↗

Laboratory Instrument Software Controlled Spread Spectrum Time Domain Reflectometry for Electrical Cable Testing

This research discusses development of a software-controlled laboratory instrument based spread spectrum time domain reflectometry system (SSTDR). This constitutes one task within PNNL’s Light Water Sustainability Program (LWRS) whose mission includes advancing nondestructive examination (NDE) techniques for off-line and on-line in-situ cable condition monitoring. In 2022, PNNL evaluated SSTDR for detection and characterization of a number of cable anomalies (Glass et al. 2022). The review included comparison of SSTDR to Frequency Domain Reflectometry (FDR) techniques which have enjoyed encouraging feedback and are starting to be used in nuclear power plants for periodic cable condition monitoring of cable systems as part of the plant’s overall cable aging management program. The FDR test introduces a broad-band chirp onto the cable at the cable end then listens for any reflection from a change of impedance along the cable caused by a damaged conductor or insulation, splices, contact with moisture, or other cable anomalies. The signal is captured in the frequency domain then transformed back to the time domain using an inverse Fourier transform (IFT). Based on the velocity of propagation, the impedance response signal is plotted against distance along the cable. Peak locations along the X-axis indicate the distance along the cable where a portion of the signal has been reflected back to the instrument as a result of a cable anomaly. The FDR test is considered the gold standard of reflectometry however it does require the cable to be de-energized to perform the test. The LIVEWIRE commercial SSTDR produces a similar plot to the FDR however all processing is in the time domain. A pseudo-random noise code (PN code) is input onto the cable conductor and the instrument listens for any reflected response from cable anomalies. The SSTDR processes the signal as an autocorrelation comparing the input PN code to any reflected signal detected. The autocorrelation analysis for thermal aging, water and water ingress detection, ground fault and phase-to-phase fault detection at various locations along the cable and with the cable attached and detached from a motor load, and on both energized and un-energized conditions were performed. These results were contrasted to Frequency Domain Reflectometry (FDR) measurements of the un-energized cable. Results were encouraging but indicated more work was warranted – particularly with the SSTDR, it seemed that the insulation damage would likely be better evaluated with multiple bandwidth cable tests particularly including larger bandwidths than were possible with the current commercial instrument. The commercial instrument’s bandwidth was set at 6, 12, 24, and 48MHz but note that SSTDR and FDR definitions of bandwidth trend similarly but are not the same. The FDR response could be more broadly adjusted, and the bandwidth of 100 to 500 MHz produced the best responses. FDR responses to anomalies were clearer than SSTDR responses and indications were that a broader bandwidth SSTDR may lead to improved SSTDR detection capability. This project used a laboratory instrument based SSTDR (primarily using an Arbitrary Waveform Generator (AWG) and a digital oscilloscope plus Python in-house software) that allowed software adjustment of the SSTDR bandwidth, window functions applied to the exciting Pseudo-random Noise (PN) code plus and other aspects of the SSTDR signal processing. Hereafter, this will be referred to as the PNNL SSTDR. Evaluating specific performance of the PNNL SSTDR is left to a separate report. This report documents hardware and software development to produce the SSTDR cable test system.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Spontaneous Asymmetry of Chiral Magnetic Domains Within a Magnetic Field

Abstract Chiral magnetic domains are topological spin textures in which the Dzyaloshinskii–Moriya interaction assigns a given chirality to the domain walls. Notably, despite rapid progress in chiral magnetic research, one fundamental issue that remains unclear is how the chirality of chiral magnetic domains change as a magnetic field deforms the spin texture. Using spin‐polarized low energy electron microscopy, the evolution of Fe/Ni chiral magnetic stripe domains are investigated in single‐crystalline Fe/Ni/Cu/Co/Cu(001) multilayers in which the interlayer magnetic coupling between the Co and Fe/Ni films serves as an in‐plane magnetic field. Contrary to theoretical works, it is found that the chirality of the Néel walls results in a parallel alignment of the magnetic stripes with the in‐plane magnetic field direction. The transformation of chiral Néel walls into achiral Bloch walls can be precisely controlled by tuning the Cu spacer layer thickness. In addition, the domain wall exhibits a spontaneous asymmetry within the in‐plane magnetic field, leading to an unbalanced chirality between the left‐handed and right‐handed Bloch walls. These new results foster a better understanding of the chiral domain properties within a magnetic field.

Li, Qian↗

Ferroelectric Domain Wall Engineering Enables Thermal Modulation in PMN–PT Single Crystals

Acting like thermal resistances, ferroelectric domain walls can be manipulated to realize dynamic modulation of thermal conductivity ( k ), which is essential for developing novel phononic circuits. Despite the interest, little attention has been paid to achieving room-temperature thermal modulation in bulk materials due to challenges in obtaining a high thermal conductivity switching ratio ( k high / k low ), particularly in commercially viable materials. Here, room-temperature thermal modulation in 2.5 mm-thick Pb(Mg 1/3 Nb 2/3 )O 3 – x PbTiO 3 (PMN– x PT) single crystals is demonstrated. With the use of advanced poling conditions, assisted by the systematic study on composition and orientation dependence of PMN– x PT, a range of thermal conductivity switching ratios with a maximum of ≈1.27 is observed. Further, simultaneous measurements of piezoelectric coefficient (d 33 ) to characterize the poling state, domain wall density using polarized light microscopy (PLM), and birefringence change using quantitative PLM reveal that compared to the unpoled state, the domain wall density at intermediate poling states (0< d 33 33,max ) is lower due to the enlargement in domain size. At optimized poling conditions (d 33,max ), the domain sizes show increased inhomogeneity that leads to enhancement in the domain wall density. This work highlights the potential of commercially available PMN– x PT single crystals among other relaxor-ferroelectrics for achieving temperature control in solid-state devices.

36 MATERIALS SCIENCE↗

Structural characterization and computational analysis of PDZ domains in Monosiga brevicollis

Abstract Identification of the molecular networks that facilitated the evolution of multicellular animals from their unicellular ancestors is a fundamental problem in evolutionary cellular biology. Choanoflagellates are recognized as the closest extant nonmetazoan ancestors to animals. These unicellular eukaryotes can adopt a multicellular‐like “rosette” state. Therefore, they are compelling models for the study of early multicellularity. Comparative studies revealed that a number of putative human orthologs are present in choanoflagellate genomes, suggesting that a subset of these genes were necessary for the emergence of multicellularity. However, previous work is largely based on sequence alignments alone, which does not confirm structural nor functional similarity. Here, we focus on the PDZ domain, a peptide‐binding domain which plays critical roles in myriad cellular signaling networks and which underwent a gene family expansion in metazoan lineages. Using a customized sequence similarity search algorithm, we identified 178 PDZ domains in the Monosiga brevicollis proteome. This includes 11 previously unidentified sequences, which we analyzed using Rosetta and homology modeling. To assess conservation of protein structure, we solved high‐resolution crystal structures of representative M. brevicollis PDZ domains that are homologous to human Dlg1 PDZ2, Dlg1 PDZ3, GIPC, and SHANK1 PDZ domains. To assess functional conservation, we calculated binding affinities for mbGIPC, mbSHANK1, mbSNX27, and mbDLG‐3 PDZ domains from M. brevicollis . Overall, we find that peptide selectivity is generally conserved between these two disparate organisms, with one possible exception, mbDLG‐3. Overall, our results provide novel insight into signaling pathways in a choanoflagellate model of primitive multicellularity.

Gao, Melody↗

Interaction of cosmological domain walls with large classical objects, like planets and satellites, and the flyby anomaly

Cosmological domain walls can be formed as a result of symmetry breaking at any epoch during the evolution of our universe. We study their interaction with a classical macroscopic object, like Earth or a satellite in Earth’s orbit. We set up an action that includes the interaction term between the massive classical object and the scalar field that the domain wall is made of. We use numerical calculations to solve the coupled equations of motion which describe the crossing between the domain wall and the classical object. Depending on the strength of the interaction, relative velocity and size, the object can be either stopped by the wall, or it can pass through it inducing deformations in the wall that cost energy. At the same time, the coupling to the scalar filed might change the object’s mass during the crossover. The fact that satellites in Earth’s orbit (or planets in Sun’s orbit) can change their mass and/or lose energy interacting with walls can be used as a new domain wall detection probe. For example, a typical velocity precision of a satellite is about 0.5 mm/s, which directly puts an upper limit on its mass change to ΔM/M ≲ 5 × 10 –17 . Alternatively, a known satellite flyby anomaly can easily be explained as an interaction with a closed domain wall. We also show that the presence of matter modifies the scalar filed potential and can locally create a bubble of the true vacuum, and thus trigger the decay of the false vacuum. For a critical bubble which is able to expand, such an interaction with the domain wall must be strong enough.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

QCD-collapsed domain walls: QCD phase transition and gravitational wave spectroscopy

Abstract For a discrete symmetry that is anomalous under QCD, the domain walls produced in the early universe from its spontaneous breaking can naturally annihilate due to QCD instanton effects. The gravitational waves generated from wall annihilation have their amplitude and frequency determined by both the discrete symmetry breaking scale and the QCD scale. The evidence of stochastic gravitational waves at nanohertz observed by pulsar timing array experiments suggests that the discrete-symmetry-breaking scale is around 100 TeV, assuming the domain-wall explanation. The annihilation temperature is about 100 MeV, which could naturally be below the QCD phase transition temperature. We point out that the QCD phase transition within some domains with an effective large QCDθangle could be a first-order one. To derive the phase diagram inθand temperature, we adopt a phenomenological linear sigma model with three quark flavors. The domain-wall explanation for the NANOGrav, EPTA, PPTA and CPTA results hints at a first-order QCD phase transition, which predicts additional gravitational waves at higher frequencies. If the initial formation of domain walls is also a first-order process, this class of domain-wall models predicts an interesting gravitational wave spectroscopy with frequencies spanning more than ten orders of magnitude, from nanohertz to 100 Hz.

Physics↗

Field-Dependent Magnetic Domain Behavior in van der Waals Fe 3 GeTe 2

Two-dimensional magnetic van der Waals (vdW) materials can show a variety of topological nontrivial spin textures, such as Bloch- or Néel-type stripe, skyrmion, or bubble domains under certain external stimuli. It is critical to understand the magnetic domain behavior in vdW materials in order to control their size and density in response to external stimuli, such as electric and magnetic fields. In this study, we examine the magnetic field dependence of topologically non-trivial magnetization spin textures in vdW Fe 3 GeTe 2 . Néel-type stripe domains and skyrmions are formed depending on the magnetic field-cooling protocol used during in situ Lorentz transmission electron microscopy (LTEM) experiments. Use of quantitative reconstruction of magnetic induction maps and micromagnetic simulations allow for the understanding of the LTEM results of Néel-type stripe domains as well as skyrmions. In addition, the deformation of skyrmion contrast is observed as a result of the introduction of an in-plane magnetic field. We demonstrate the stability of the stripe domains and skyrmions in response to an externally applied magnetic field due to an energy barrier for domain wall annihilation. Our results establish an understanding of the energy landscape that governs the behavior of the topologically non-trivial spin textures in vdW materials which can be harnessed for spintronic applications.

36 MATERIALS SCIENCE↗

A quasi-meshfree method for constructing boundary-aware reproducing bases on geometrically complex domains using manifold geodesics

In many applications, physical domains are geometrically complex making it challenging to perform coarse-scale approximation. A defeaturing process is often used to simplify the domain in preparation for approximation and analysis at the coarse scale. In this paper, a methodology is presented for constructing a coarse-scale reproducing basis on geometrically complex domains given an initial fine-scale mesh of the fully featured domain. The initial fine-scale mesh can be of poor quality and extremely refined. The construction of the basis functions begins with a coarse-scale covering of the domain and generation of weighting functions with local support. Manifold geodesics are used to define distances within the local support for general applicability to non-convex domains. Conventional moving least squares is used to construct the coarse-scale reproducing basis. Applications in quasi-interpolation and linear elasticity are presented.

97 MATHEMATICS AND COMPUTING↗

Domain architecture and catalysis of the Staphylococcus aureus fatty acid kinase

Fatty acid kinase (Fak) is a two-component enzyme that generates acyl-phosphate for phospholipid synthesis. Fak consists of a kinase domain protein (FakA) that phosphorylates a fatty acid enveloped by a fatty acid binding protein (FakB). The structural basis for FakB function has been established, but little is known about FakA. Here, we used limited proteolysis to define three separate FakA domains: the amino terminal FakA_N, the central FakA_L, and the carboxy terminal FakA_C. The isolated domains lack kinase activity, but activity is restored when FakA_N and FakA_L are present individually or connected as FakA_NL. The X-ray structure of the monomeric FakA_N captures the product complex with ADP and two Mg 2+ ions bound at the nucleotide site. The FakA_L domain encodes the dimerization interface along with conserved catalytic residues Cys240, His282, and His284. AlphaFold analysis of FakA_L predicts the catalytic residues are spatially clustered and pointing away from the dimerization surface. Furthermore, the X-ray structure of FakA_C shows that it consists of two subdomains that are structurally related to FakB. Analytical ultracentrifugation demonstrates that FakA_C binds FakB, and site-directed mutagenesis confirms that a positively charged wedge on FakB meshes with a negatively charged groove on FakA_C. Finally, small angle X-ray scattering analysis is consistent with freely rotating FakA_N and FakA_C domains tethered by flexible linkers to FakA_L. These data reveal specific roles for the three independently folded FakA protein domains in substrate binding and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗