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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

The valorization of lignocellulose-derived bioproducts requires effective separation from excessive water. Liquid–liquid extraction is a promising low-energy separation technology, but effective extraction requires solvent selection based on the thermodynamic properties of the bioproduct and solvent components. We propose a computational framework for predicting such properties by developing an adaptive conformer selection approach for use with COSMO-RS (conductor-like screening model for real solvents) calculations. In this framework, molecular dynamics simulations are used to generate many molecular structures (conformers) at representative temperatures in varying solvent environments. Conformers are then clustered based on structural metrics in a low-dimensional space and selected using a mixed-integer quadratic programming problem to iteratively insert a sampled conformer. At each iteration, we determine bioproduct properties using COSMO-RS. Here, we demonstrate the capability of the proposed framework on representative bioproducts to show convergence of the adaptive sampling toward experimentally measured properties with fewer calculations than required by random conformer sampling, enabling the improved screening of solvent systems for liquid-phase separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes

Here, the thermochemistry of halocarbon species containing iodine and bromine is examined through an extensive interplay between new Feller–Peterson–Dixon (FPD) style composite methods and a detailed analysis of all available experimental and theoretical determinations using the thermochemical network that underlies the Active Thermochemical Tables (ATcT). From the computational viewpoint, a slower convergence of the components of composite thermochemistry methods is observed relative to species that solely contain first row elements, leading to a higher computational expense for achieving comparable levels of accuracy. Potential systematic sources of computational uncertainty are investigated, and, not surprisingly, spin-orbit coupling is found to be a critical component, particularly for iodine containing molecular species. The ATcT analysis of available experimental and theoretical determinations indicates that prior theoretical determinations have significantly larger uncertainties than originally reported, particularly in cases where molecular spin-orbit effects were ignored. Accurate and reliable heats of formation are reported for 38 halogen containing systems, based on combining the current computations with previous experimental and theoretical work via the ATcT approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Capacitance of Carbon Nanotube/Graphene Composite Electrodes with [BMIM + ][BF$_4^–$]/Acetonitrile: Fixed Voltage Molecular Dynamics Simulations

The capacitance of nanoporous carbon electrode materials is dictated by the physical interactions with electrolyte ions and molecules at the accessible interior electrode surface. While significant progress has been made in designing and synthesizing carbon materials with well-defined and relatively homogeneous nanoporosity, the majority of materials remain heterogeneous, and the resulting properties reflect an average over this distribution. In this regard, computer simulations can be a valuable tool to predict or validate structure/property relationships by systematically investigating well-defined, model electrode morphologies. In this work, we utilize fixed-voltage molecular dynamics simulations to predict structure/capacitance relationships for five different model morphologies of carbon nanotube/graphene (CNT/G) composite electrodes with 1-butyl-3-methylimidazolium tetrafluoroborate/acetonitrile electrolyte. The CNT/G electrode models are inspired by experimental “layer-by-layer” syntheses and strike a balance between realism and computational tractability. Comparison between different model electrode architectures elucidates important structure/property relationships. We find that CNT/graphene contact points serve as “hot spots” with significantly enhanced charge separation relative to the rest of the electrode. Furthermore, we demonstrate a specific nanoconfinement motif that provides substantial 3–4$\times$ enhancement of local capacitance, resulting in a ~40% increase of the total electrode differential capacitance. Because the accessible surface area of the model CNT/G electrodes is precisely determined, a comparison of per-area capacitance across systems is unambiguous. Our results thus complement a prior computational demonstration of capacitance enhancement in nanoconfinement while elucidating additional interaction motifs at CNT/G electrochemical interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

The NBS data management technology program

The National Bureau of Standards (NBS) Data Management Technology Program is discussed. The NBS Data Management Technology Program addresses major problems encountered during the following stages of an application's lifetime: requirements analysis and data base design, system selection and implementation, operations management and conversion. Products developed include standard software specifications, guides to best practice, standard data elements and representations, and reports documenting the experiences of other organizations as they attempt to improve the management of their computing resources. Data base Laboratory facilities are maintained for the investigation and analysis of state of the art data base technology. These facilities support collaborative testing with researchers, vendors, users, and standards developers.

Wood, H. M.↗
NASA NTRS1991

Transfer Functions Via Laplace- And Fourier-Borel Transforms

Approach to solution of nonlinear ordinary differential equations involves transfer functions based on recently-introduced Laplace-Borel and Fourier-Borel transforms. Main theorem gives transform of response of nonlinear system as Cauchy product of transfer function and transform of input function of system, together with memory effects. Used to determine responses of electrical circuits containing variable inductances or resistances. Also possibility of doing all noncommutative algebra on computers in such symbolic programming languages as Macsyma, Reduce, PL1, or Lisp. Process of solution organized and possibly simplified by algebraic manipulations reducing integrals in solutions to known or tabulated forms.

Can, Sumer↗
NASA NTRS1991

A system approach to aircraft optimization

Mutual couplings among the mathematical models of physical phenomena and parts of a system such as an aircraft complicate the design process because each contemplated design change may have a far reaching consequence throughout the system. Techniques are outlined for computing these influences as system design derivatives useful for both judgemental and formal optimization purposes. The techniques facilitate decomposition of the design process into smaller, more manageable tasks and they form a methodology that can easily fit into existing engineering organizations and incorporate their design tools.

Sobieszczanski-Sobieski, Jaroslaw↗
NASA NTRS1992

Commercial opportunities in bioseparations and physiological testing aboard Space Station Freedom

The Center for Cell Research (CCR) is a NASA Center for the Commercial Development of Space which has as its main goal encouraging industry-driven biomedical/biotechnology space projects. Space Station Freedom (SSF) will provide long duration, crew-tended microgravity environments which will enhance the opportunities for commercial biomedical/biotechnology projects in bioseparations and physiological testing. The CCR bioseparations program, known as USCEPS (for United States Commercial Electrophoresis Program in Space), is developing access for American industry to continuous-flow electrophoresis aboard SSF. In space, considerable scale-up of continuous free-flow electrophoresis is possible for cells, sub cellular particles, proteins, growth factors, and other biological products. The lack of sedemination and buoyancy-driven convection flow enhances purity of separations and the amount of material processed/time. Through the CCR's physiological testing program, commercial organizations will have access aboard SSF to physiological systems experiments (PSE's); the Penn State Biomodule; and telemicroscopy. Physiological systems experiments involve the use of live animals for pharmaceutical product testing and discovery research. The Penn State Biomodule is a computer-controlled mini lab useful for projects involving live cells or tissues and macro molecular assembly studies, including protein crystallization. Telemicroscopy will enable staff on Earth to manipulate and monitor microscopic specimens on SSF for product development and discovery research or for medical diagnosis of astronaut health problems. Space-based product processing, testing, development, and discovery research using USCEPS and CCR's physiological testing program offer new routes to improved health on Earth. Direct crew involvement-in biomedical/biotechnology projects aboard SSF will enable better experimental outcomes. The current data base shows that there is reason for considerable optimism regarding what the CCDS program and the biomedical/biotechnology industry can expect to gain from a permanent manned presence in space.

Hymer, W. C.↗
NASA NTRS1993

ADP Analysis project for the Human Resources Management Division

The ADP (Automated Data Processing) Analysis Project was conducted for the Human Resources Management Division (HRMD) of NASA's Langley Research Center. The three major areas of work in the project were computer support, automated inventory analysis, and an ADP study for the Division. The goal of the computer support work was to determine automation needs of Division personnel and help them solve computing problems. The goal of automated inventory analysis was to find a way to analyze installed software and usage on a Macintosh. Finally, the ADP functional systems study for the Division was designed to assess future HRMD needs concerning ADP organization and activities.

Tureman, Robert L., Jr.↗
NASA NTRS2005

Advanced Tools and Techniques for Formal Techniques in Aerospace Systems

This is the final technical report for grant number NAG-1-02101. The title of this grant was "Advanced Tools and Techniques for Formal Techniques In Aerospace Systems". The principal investigator on this grant was Dr. John C. Knight of the Computer Science Department, University of Virginia, Charlottesville, Virginia 22904-4740. This report summarizes activities under the grant during the period 7/01/2002 to 9/30/2004. This report is organized as follows. In section 2, the technical background of the grant is summarized. Section 3 lists accomplishments and section 4 lists students funded under the grant. In section 5, we present a list of presentations given at various academic and research institutions about the research conducted. Finally, a list of publications generated under this grant is included in section 6.

Knight, John C.↗
NASA NTRS2018

Remote Sensing, Uncertainty Quantification, and a Theory of Data Systems; Workshop Report

The purpose of the workshop was to invite statisticians, applied mathematicians, computer scientists, data system architects, experts in remote sensing technology, and Climate and Earth System scientists to review, discuss, and plan research on issues related to large-scale, efficient analysis of distributed data using spatial statistical methods. Our motivation in organizing this event was to catalyze interchange among experts on the fast-emerging problem of analysis of distributed data. As part of SAMSI's 2017-2018 Program on Mathematical and Statistical Methods for Climate and the Earth System, a Working Group on Remote Sensing was established to address statistical and mathematical research problems in the analysis of remote sensing data. The Working Group has five subgroups: 1) Spatial Retrieval Methodology (the so-called \Spatial-X" subgroup); 2) Spatial Analysis for Hyperspectral Data (the so-called \Spatial-Y" subgroup); 3) Emulators for Complex Forward Models; 4) Optimization for Remote Sensing Retrievals; and 5) Theory of Data Systems (ToDS). The ToDS subgroup spent the first half of this academic year formulating a framework in which to consider the joint problem of a) optimizing statistical methods for environments where data are distributed and too large to move to a central location, and b) the design of data system infrastructures within which to implement those statistical methods. To x ideas, the Workshop focused on spatial statistical methods. To date there are many new spatial statistical methods designed with massive data sets in mind, in the literature. However, very few have been implemented for remote sensing data, and none have been implemented in operational settings like those used by NASA and NOAA. A major impediment to their use in these cases is that the data are not only massive, but are stored in different physical locations. These data must be brought together in some way in order to estimate spatial covariance functions, but moving data to a central location for analysis is tedious at best and impossible at worst. Some remote data reduction is almost certainly necessary, but how much? What are the consequences for inference? The fundamental issue underlying these questions is how to navigate the trade-space between costs and uncertainty in the estimates or inferences that are ultimately produced.

Braverman, Amy↗
DOE OSTI2021

Developing Multi-Gene CRISPRa/I Programs to Accelerate DBTL Cycles in ABF Hosts Engineered for Chemical Production (CRADA 468)

Bacterial metabolism is comprised of large and complex gene networks that can produce valuable chemical products. Sophisticated organism engineering efforts are required to optimize production of high-value compounds from these networks. In principle, synthetic multi-gene transcriptional programs could be constructed to reengineer these networks for efficient industrial chemical production. In practice, however, our incomplete ability to understand and model the underlying networks, combined with our limited ability to predictably control the expression of multiple genes makes achieving this goal difficult. To overcome these challenges, we will combine new CRISPR-Cas multi-gene expression programs with computational modeling, machine learning, and multi-omics data to enhance the efficacy of design-build-test-learn (DBTL) cycles. For industrially promising microorganisms in early stages of development, creating technologies for rapidly engineering complex multi-gene programs could be transformative for accelerating data- and model-driven strain design. New CRISPR-Cas tools allow programmable gene activation (CRISPRa) or repression (CRISPRi) at multiple genes simultaneously, using the catalytically inactive Cas9 protein (dCas9) with guide RNAs that recognize DNA targets through predictable Watson-Crick base pairing. To enable accelerated DBTL cycles, we will combine these technologies with advanced Agile BioFoundry (ABF) capabilities for multi-omics data collection and machine learning. We will demonstrate the immediate applicability of these tools by rapidly improving the production of an industrial aromatic in multiple ABF organisms. We recently identified and optimized new transcriptional activators that can be linked to programmable CRISPR-Cas DNA binding domains to activate gene expression in E. coli. We can now use these CRISPRa tools as generalizable trans-acting regulators for combinatorial multi-gene expression tuning that can be easily transferred to new pathways and networks without additional genome engineering. We anticipate these tools will also transfer to new hosts. We have recently found that CRISPRa systems developed in E. coli can be readily ported to Pseudomonas putida, suggesting that multi-gene CRISPRa/i programs for diverse ABF organisms may be within reach.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

Building Specifications

The building in the top photo is the new home of the National Permanent Savings Bank in Washington, D.C., designed by Hartman-Cox Architects. Its construction was based on a money-saving method of preparing building specifications which derived from NASA technology developed to obtain quality construction while holding down cost of launch facilities, test centers and other structures. Written technical specifications spell out materials and components to be used on construction projects and identify the quality tests each item must pass. Specifications can have major impact on construction costs. Poorly formulated specifications can lead to unacceptable construction which must be replaced, unnecessarily high materials costs, safety hazards, disputes and often additional costs due to delays and litigation. NASA's Langley Research Center developed a novel approach to providing accurate, uniform, cost-effective specifications which can be readily updated to incorporate new building technologies. Called SPECSINTACT, it is a computerized - system accessible to all NASA centers involved in construction programs. The system contains a comprehensive catalog of master specifications applicable to many types of construction. It enables designers of any structure to call out relevant sections from computer storage and modify them to fit the needs of the project at hand. Architects and engineers can save time by concentrating their efforts on needed modifications rather than developing all specifications from scratch. Successful use of SPECSINTACT has led to a number of spinoff systems. One of the first was MASTERSPEC, developed from NASA's experience by Production Systems for Architects and Engineers, Inc., an organization established by the American Institute of Architects. MASTERSPEC, used in construction of the bank building pictured, follows the same basic format as SPECSINTACT and can be used in either automated or manual modes. The striking appearance of the bank building shows that, while MASTERSPEC saves time and money, its use involves no sacrfice in architectural design freedom. The Naval Engineering Facilities Command employs an automated specifications system based on SPECSINTACT. The Public Buildings Service of the General Services Administration used SPECSINTACT as a starting point in a plan to make its guideline specifications available to architects and engineers on a nationwide computer network. Public Technology, Inc., a NASA Technology Application Team, is working with Production Systems for Architects and Engineers, Inc., to promote widespread use of the system by state and local governments for cost benefits to taxpayers.

Source record↗
DOE OSTI2025

The Unified Phenotype Ontology : a framework for cross-species integrative phenomics

Phenotypic data are critical for understanding biological mechanisms and consequences of genomic variation, and are pivotal for clinical use cases such as disease diagnostics and treatment development. For over a century, vast quantities of phenotype data have been collected in many different contexts covering a variety of organisms. The emerging field of phenomics focuses on integrating and interpreting these data to inform biological hypotheses. A major impediment in phenomics is the wide range of distinct and disconnected approaches to recording the observable characteristics of an organism. Phenotype data are collected and curated using free text, single terms or combinations of terms, using multiple vocabularies, terminologies, or ontologies. Integrating these heterogeneous and often siloed data enables the application of biological knowledge both within and across species. Existing integration efforts are typically limited to mappings between pairs of terminologies; a generic knowledge representation that captures the full range of cross-species phenomics data is much needed. We have developed the Unified Phenotype Ontology (uPheno) framework, a community effort to provide an integration layer over domain-specific phenotype ontologies, as a single, unified, logical representation. uPheno comprises (1) a system for consistent computational definition of phenotype terms using ontology design patterns, maintained as a community library; (2) a hierarchical vocabulary of species-neutral phenotype terms under which their species-specific counterparts are grouped; and (3) mapping tables between species-specific ontologies. This harmonized representation supports use cases such as cross-species integration of genotype-phenotype associations from different organisms and cross-species informed variant prioritization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRSDate not supplied

NASA’s Top Human System Research and Technology Needs for Mars

NASA is working with industry and international partners to return humans to the moon and eventually enable a human Mars mission. Within NASA, several organizations work together to identify, prioritize, fund, execute, and operationalize the crew health and performance (CHP) research and technology development (R&D) necessary to enable these future missions. These organizations include flight programs as well as other organizations such as the Health and Medical Technical Authority (HMTA), Human Research Program, Space Technology Mission Directorate, and System Capability Leadership Teams, each of which existed for several years prior to the creation of the Moon-to-Mars (M2M) Program Office in 2023. A variety of constructs, vocabularies, and processes exist for the management of risks and strategic planning across these organizations. For example, M2M objectives, program risks, human system risks, human research gaps, capability gaps, and envisioned futures are all constructs currently used within NASA for identifying and prioritizing R&D needs. Alignment and evolution of these strategic planning constructs is ongoing and will allow for alignment and traceability between M2M objectives and R&D investments at a detailed level. While this reorganization is ongoing, and even after it is established, there is a recognized need among stakeholder organizations to identify and communicate the highest CHP R&D priorities in a unified and digestible way that synthesizes the considerations and perspectives of the CHP community across NASA. To achieve this, the HMTA facilitated a series of group discussions with representatives of NASA’s CHP community, which culminated in a product identifying the eight highest priority mission-enabling CHP capabilities for human missions to Mars, referred to as the “Top Human System Capability Needs for Mars”. The list includes Earth-Independent Human Operations; Mars Duration Food System; Mars Duration Effects on Human Physiology; Risks Mitigations for Vehicle Atmospheres; Computational Injury & Anthropometric Models; Exploration Exercise Countermeasures; Individual Variability in Responses to Spaceflight; and Sensorimotor Countermeasures. Existing strategic planning and risk management tools and processes were considered, as well as practicalities of technical, cost, and schedule feasibility associated with potential R&D risk mitigations and technology solutions. The product is not owned by any one organization and does not replace existing strategic or program planning processes; rather it aims to complement and inform them with a unified set of community generated priorities. It is anticipated that this list will be re-evaluated periodically based on R&D progress and the evolving M2M architecture.

Life Support↗
NASA NTRS2013

Web Based Prognostics and 24/7 Monitoring

We created a general framework for analysts to store and view data in a way that removes the boundaries created by operating systems, programming languages, and proximity. With the advent of HTML5 and CSS3 with JavaScript the distribution of information is limited to only those who lack a browser. We created a framework based on the methodology: one server, one web based application. Additional benefits are increased opportunities for collaboration. Today the idea of a group in a single room is antiquated. Groups will communicate and collaborate with others from other universities, organizations, as well as other continents across times zones. There are many varieties of data gathering and condition-monitoring software available as well as companies who specialize in customizing software to individual applications. One single group will depend on multiple languages, environments, and computers to oversee recording and collaborating with one another in a single lab. The heterogeneous nature of the system creates challenges for seamless exchange of data and ideas between members. To address these limitations we designed a framework to allow users seamless accessibility to their data. Our framework was deployed using the data feed on the NASA Ames' planetary rover testbed. Our paper demonstrates the process and implementation we followed on the rover.

CSS3↗
NASA NTRS1985

Computer-assisted image analysis of plant growth, thigmomorphogenesis and gravitropism

A nonintrusive auxonometric system, based on the DARWIN image processor (Telewski et al. 1983 Plant Physiol 72: 177-181), is described and demonstrated in the analysis of gravitropism and thigmomorphogenesis in corn seedlings (Zea mays). Using this system, growth and bending of regularly shaped plants or organs can be quickly and accurately measured without, in any way, interfering with the plant. Furthermore, the growth and bending curves are automatically plotted. Thigmomorphogenesis in the aerial part of corn seedlings involves growth promotion at a low force load and growth retardation at higher force loads. The time courses of the two kinds of response are somewhat different, with retardation occurring immediately after mechanical perturbation and growth promotion taking somewhat longer to begin. Gravitropic experiments show that when dark-grown corn seedlings are placed on their side in the light, the resulting curvature is due to two consecutive morphological mechanisms. In the first instance, lasting for about 15 minutes, the elongation of the bottom edge of the plant accelerates, while the elongation of the top edge remains constant. After that, for the next 1.75 hours, the elongation of the top edge decelerates and stops while that of the bottom edge remains constant at the increased rate for most of the period. The measurements taken from both experiments at relatively high resolution (0.08-0.1 millimeter) show that the growth curves are not smooth but show many small irregularities which may or may not involve micronutations.

Zea mays/growth & development/physiology↗
DOE OSTI2021

Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics

Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation process and correctly calculating the relative free energies of different polymorphs. Here, we demonstrate, for the prototypical case of urea nucleation from the melt, how one can learn such a one-dimensional reaction coordinate as a function of prespecified order parameters and use it to perform efficient biased all-atom molecular dynamics simulations. The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the “spectral gap optimization of order parameters (SGOOP)” approach [Tiwary, P. and Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. (2016)] and is biased using well-tempered metadynamics simulations. The reaction coordinate gives insights into the role played by different structural and thermodynamics order parameters, and the biased simulations obtain accurate relative free energies for different polymorphs. This includes an accurate prediction of the approximate pressure at which urea undergoes a phase transition and one of the metastable polymorphs becomes the most stable conformation. Here, we believe the ideas demonstrated in this work will facilitate efficient sampling of nucleation in complex, generic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗