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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Imaging of dynamic processes in materials with a laser-wakefield accelerator

Betatron x rays generated from laser-wakefield accelerators are a promising source for imaging dynamic processes in materials. Here, we present proof-of-concept imaging of microstructural evolution in a hypermonotectic Al-Bi alloy, which consists of liquid Bi particles in a solid Al matrix. The images capture the elongation and fragmentation of Bi particles upon isothermal annealing. Because of the femtosecond time scale of the betatron source, the images are not subject to motion blur, whereas the accessibility of the source allows for studies of long-term processes such as annealing. The high-resolution data reveal that the evolution of Bi particles is mediated by an interplay of grain-boundary wetting and morphological instability, in stark contrast to an earlier proposal for (inverse) coarsening.

Alloys↗
DOE OSTI2020

Probing ferroelectricity by x-ray absorption spectroscopy in molecular crystals

We carry out x-ray absorption spectroscopy experiment at the oxygen $K$ edge in croconic acid (C 5 H 2 O 5 ) crystal as a prototype of ferroelectric organic molecular solid, whose electric polarization is generated by proton transfer. The experimental spectrum is well reproduced by the electron-hole excitation theory simulations from configuration generated by ab initio molecular dynamics simulation. When inversion symmetry is broken in the ferroelectric state, the hydrogen bonding environment on the two bonded molecules become inequivalent. Such a difference is sensitively probed by the bound excitation in the pre-edge, which is strongly localized on the excited molecules. Our analysis shows that a satellite peak in the pre-edge will emerge at higher excitation energy, which serves as a clear signature of ferroelectricity in the material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lifetime-resolved photon-correlation Fourier spectroscopy

The excited state population of single solid-state emitters is subjected to energy fluctuations around the equilibrium driven by the bath and relaxation through the emission of phonons or photons. Simultaneous measurement of the associated spectral dynamics requires a technique with a high spectral and temporal resolution with an additionally high temporal dynamic range. We propose a pulsed excitation-laser analog of photon-correlation Fourier spectroscopy (PCFS), which extracts the linewidth and spectral diffusion dynamics along the emission lifetime trajectory of the emitter, effectively discriminating spectral dynamics from relaxation and bath fluctuations . This lifetime-resolved PCFS correlates photon-pairs at the output arm of a Michelson interferometer in both their time-delay between laser-excitation and photon-detection T and the time-delay between two photons τ . We propose the utility of the technique for systems with changing relative contributions to the emission from multiple states, for example, quantum emitters exhibiting phonon-mediated exchange between different fine-structure states.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dark matter searches and energy accumulation and release in materials

Efforts to identify dark matter by detecting nuclear recoils produced by dark matter particles reveal low-energy backgrounds of unknown origin in different types of detectors. In many cases, energy accumulation and delayed burst-like releases of stored energy could provide an explanation. These dynamics follow Prigogine’s ideas on systems with energy flow and the general Self-Organized Criticality scenario. We compare these models with properties of excess backgrounds in cryogenic solid-state detectors, relaxation processes in glasses and crystals, our observations of delayed luminescence in NaI(Tl), and make predictions for more phenomena present in these systems and in superconducting photon detectors and qubits. Experiments to create accurate phenomenological models are needed.

Pereverzev, Sergey↗
DOE OSTI2024

Assessing Critical Conditions for Scour Near Obstructions using Bed Shear, Particle Onset of Motion Balances, and CFD-DEM Modeling of Granular Beds

Computational Fluid Dynamics combined with a Discrete Element Method is one of the computational methods that can be used to model multiphase flows. In this method various phases, gas and liquid or solid, are present in the same computational domain. The local averaged Navier–Stokes equations determine the flow of the continuous phase fluid and are solved using the traditional CFD finite volume approach. DEM is based on a Lagrangian formulation, which solves the equations of motion, expressed in ordinary differential equations, for representative particles as they move in space and time. The interactions between the continuous fluid phase and discrete solid phase are modeled with the use of Newton’s laws of motion via drag force. The particles interact with each other and with the boundaries of the fluid continuum, and the resulting contact forces are included in the equations of motion. The properties of solid particles and boundaries are treated as elastic bodies, with specified density, elastic modulus, and Poisson’s ratio. Particle shapes may vary from single spherical particles to more complex-shaped composite particles. The particles may be introduced into the domain by random or structured injection at a point, surface, or volume, depending on the application. More details on the formulation can be found in the Simcenter STAR-CCM+ User’s Manual and OpenFOAM website.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Iodine Capture Studies of Copper- and Bismuth-Based Sorbents

The release of radioiodine, one of several radionuclides of concern when recycling used nuclear fuel (UNF), is an important consideration in the fuel cycle. In this study, two sorbent materials, Cu 0 -polyacrylonitrile (PAN) and Bi 0 -PAN, were tested as solid sorbent candidates for iodine capture. Experiments using a thin bed of sorbent material were exposed to vaporized iodine for over 300 hours (~2 weeks) under varied conditions in a dynamic flow environment. The overall performance was monitored in real-time using thermogravimetric analysis, and the materials were subsequently characterized for surface and bulk analysis using scanning electron microscopy – energy-dispersive spectroscopy (SEM-EDS) and powder x-ray diffraction (pXRD), respectively. Iodine (in the form of I 2 ) is expected to be released primarily in the dissolver off-gas (DOG) stream; therefore, this study demonstrates the effects of elemental iodine (I 2 ), water vapor (H 2 O), and nitrogen dioxide (NO 2 ). When exposed to ‘ideal’ conditions (in which I 2 is carried by dry air), Cu 0 -PAN and Bi 0 -PAN behave differently, with TGA analysis indicating that Cu 0 sorption performance is higher than that of Bi 0 , as evidenced by a larger mass change. Under ‘harsh’ conditions—such as a gaseous feed containing I 2 , H 2 O, and NO 2 vapors carried by air,—iodine capture performance for both Cu 0 - and Bi 0 -PAN are affected. SEM-EDS and pXRD analysis of these materials is discussed herein.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1974

Asymmetrical booster guidance and control system design study. Volume 3: Space shuttle vehicle SRB actuator failure study

The investigation of single actuator failures on the space shuttle solid rocket booster required the analysis of both square pattern and diamond pattern actuator configurations. It was determined that for failures occuring near or prior to the region of maximum dynamic pressure, control gain adjustments can be used to achieve virtually nominal mid-boost vehicle behavior. A distinct worst case failure condition was established near staging that could significantly delay staging. It is recommended that the square pattern be retained as a viable alternative to the baseline diamond pattern because the staging transient is better controlled resulting in earlier staging.

Williams, F. E.↗
NASA NTRS1992

Development of the KIVA-2 CFD code for rocket propulsion applications

The KIVA-2 code, originally developed to solve computational fluid dynamics problems in internal combustion engines, has been developed to solve rocket propulsion type flows. The objective of the work was to develop a code such that both liquid and solid particle motion could be simulated for arbitrary geometry and high speed as well as low speed reacting flows. Modification to the original code include: incorporating independently specific supersonic and subsonic inflows and outflows; symmetric as well as periodic boundary conditions; and the capability to use generalized single or multi-specie thermodynamic data and transport coefficients allowing the user to specify arbitrary wall temperature/heat flux distributions. This code has been shown to successfully solve rocket propulsion flows as well as flows with entrained particles for several different rocket nozzles.

Shannon, Robert V., Jr.↗
NASA NTRS2000

Glass/Jamming Transition in Colloidal Aggregation

We have studied colloidal aggregation in a model colloid plus polymer system with short-range attractive interactions. By varying the colloid concentration and the strength of the attraction, we explored regions where the equilibrium phase is expected to consist of colloidal crystallites in coexistance with colloidal gas (i.e. monomers). This occurs for moderate values of the potential depth, U approximately equal to 2-5 kT. Crystallization was not always observed. Rather, over an extended sub-region two new metastable phases appear, one fluid-like and one solid-like. These were examined in detail with light scattering and microscopy techniques. Both phases consist of a near uniform distribution of small irregular shaped clusters of colloidal particles. The dynamical and structural characteristics of the ergodic-nonergodic transition between the two phases share much in common with the colloidal hard sphere glass transition.

Segre, Philip N.↗
NASA NTRS2010

Spinoff 2010

Topics covered include: Burnishing Techniques Strengthen Hip Implants; Signal Processing Methods Monitor Cranial Pressure; Ultraviolet-Blocking Lenses Protect, Enhance Vision; Hyperspectral Systems Increase Imaging Capabilities; Programs Model the Future of Air Traffic Management; Tail Rotor Airfoils Stabilize Helicopters, Reduce Noise; Personal Aircraft Point to the Future of Transportation; Ducted Fan Designs Lead to Potential New Vehicles; Winglets Save Billions of Dollars in Fuel Costs; Sensor Systems Collect Critical Aerodynamics Data; Coatings Extend Life of Engines and Infrastructure; Radiometers Optimize Local Weather Prediction; Energy-Efficient Systems Eliminate Icing Danger for UAVs; Rocket-Powered Parachutes Rescue Entire Planes; Technologies Advance UAVs for Science, Military; Inflatable Antennas Support Emergency Communication; Smart Sensors Assess Structural Health; Hand-Held Devices Detect Explosives and Chemical Agents; Terahertz Tools Advance Imaging for Security, Industry; LED Systems Target Plant Growth; Aerogels Insulate Against Extreme Temperatures; Image Sensors Enhance Camera Technologies; Lightweight Material Patches Allow for Quick Repairs; Nanomaterials Transform Hairstyling Tools; Do-It-Yourself Additives Recharge Auto Air Conditioning; Systems Analyze Water Quality in Real Time; Compact Radiometers Expand Climate Knowledge; Energy Servers Deliver Clean, Affordable Power; Solutions Remediate Contaminated Groundwater; Bacteria Provide Cleanup of Oil Spills, Wastewater; Reflective Coatings Protect People and Animals; Innovative Techniques Simplify Vibration Analysis; Modeling Tools Predict Flow in Fluid Dynamics; Verification Tools Secure Online Shopping, Banking; Toolsets Maintain Health of Complex Systems; Framework Resources Multiply Computing Power; Tools Automate Spacecraft Testing, Operation; GPS Software Packages Deliver Positioning Solutions; Solid-State Recorders Enhance Scientific Data Collection; Computer Models Simulate Fine Particle Dispersion; Composite Sandwich Technologies Lighten Components; Cameras Reveal Elements in the Short Wave Infrared; Deformable Mirrors Correct Optical Distortions; Stitching Techniques Advance Optics Manufacturing; Compact, Robust Chips Integrate Optical Functions; Fuel Cell Stations Automate Processes, Catalyst Testing; Onboard Systems Record Unique Videos of Space Missions; Space Research Results Purify Semiconductor Materials; and Toolkits Control Motion of Complex Robotics.

Source record↗
NASA NTRS2016

Space Launch System Booster Separation Aerodynamic Database Development and Uncertainty Quantification

The development of the aerodynamic database for the Space Launch System (SLS) booster separation environment has presented many challenges because of the complex physics of the ow around three independent bodies due to proximity e ects and jet inter- actions from the booster separation motors and the core stage engines. This aerodynamic environment is dicult to simulate in a wind tunnel experiment and also dicult to simu- late with computational uid dynamics. The database is further complicated by the high dimensionality of the independent variable space, which includes the orientation of the core stage, the relative positions and orientations of the solid rocket boosters, and the thrust lev- els of the various engines. Moreover, the clearance between the core stage and the boosters during the separation event is sensitive to the aerodynamic uncertainties of the database. This paper will present the development process for Version 3 of the SLS booster separa- tion aerodynamic database and the statistics-based uncertainty quanti cation process for the database.

Chan, David T.↗
DOE OSTI2023

Continuum-Level Modeling of Li-Ion Battery SEI by Upscaling Atomistically Informed Reaction Mechanisms

Understanding and controlling solid-electrolyte interphase (SEI) formation to stabilize cell performance is a significant challenge for next-generation Li-ion battery technologies. In recent years, computational modeling has become an essential tool in providing fundamental insights into SEI properties and dynamics. However, neither atomistic nor continuum-level approaches alone can capture the complexities of SEI chemistry across all relevant length and time scales. In this work, a continuum-level model is developed that is informed by reaction mechanisms obtained from first-principle calculations. The atomistically informed continuum-level model is used to understand electrolyte degradation, including the decomposition of ethylene carbonate (EC), ethyl methyl carbonate (EMC), and fluoroethylene carbonate (FEC). The model presented here is the most chemically complex continuum-level SEI model in the literature to date. The SEI model is calibrated against experimental irreversible leakage currents and shows qualitative agreement with expected SEI growth trends. The model framework is expected to accelerate fundamental understanding of SEI formation, facilitate mechanism development feedback, and dynamically interact with experimental insights.

continuum-level model↗
DOE OSTI2020

The FIREBIRD-II CubeSat Mission (Focused Investigations of Relativistic Electron Burst Intensity, Range, and Dynamics)

FIREBIRD-II is a National Science Foundation funded CubeSat mission designed to study the scale size and energy spectrum of relativistic electron microbursts. The mission consists of two identical 1.5 U CubeSats in a low earth polar orbit, each with two solid state detectors that differ only in the size of their geometric factors and fields of view. Having two spacecraft in close orbit allows the scale size of microbursts to be investigated through the intra-spacecraft separation when microbursts are observed simultaneously on each unit. Each detector returns high cadence (10 s of ms) measurements of the electron population from 200 keV to >1 MeV across six energy channels. The energy channels were selected to fill a gap in the observations of the Heavy Ion Large Telescope instrument on the Solar, Anomalous, and Magnetospheric Particle Explorer. FIREBIRD-II has been in orbit for 5 years and continues to return high quality data. After the first month in orbit, the spacecraft had separated beyond the expected scale size of microbursts, so the focus has shifted toward conjunctions with other magnetospheric missions. FIREBIRD-II has addressed all of its primary science objectives, and its long lifetime and focus on conjunctions has enabled additional science beyond the scope of the original mission. This paper presents a brief history of the FIREBIRD mission’s science goals, followed by a description of the instrument and spacecraft. The data products are then discussed along with some caveats necessary for proper use of the data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Controlled Reaction Dynamics of Binary Hexafluorides to Explore New Chemical Signatures

Uranium hexafluoride (UF6 ) is a key compound in the nuclear fuel cycle. • Many enrichment technologies utilize UF6 due to its advantageous properties: • Fluorine (F) has only one isotope of major abundance. • UF6 is a solid at room temperature but has a high (~70 torr) vapor pressure. • There is significant knowledge regarding the chemical processing of UF6 . • UF6 readily hydrolyzes when released to the atmosphere. • Despite significant advances in UF6 processing, the fundamental chemistry governing reaction with UF6 is still poorly understood.

Dorris, Austin L. [Savannah River National Laborat↗
DOE OSTI2022

Interactions between molecular-scale processes and hyporheic exchange for understanding Fe-S-C cycling in riparian wetlands (Final Report)

Wetlands represent some of the most productive ecosystems on the planet and critically influence global environmental health. Specifically, wetlands promote water quality by transforming nutrients and organic compounds and sequestering metals and contaminants. Riparian wetland hyporheic zones, where toxic surface water and anoxic groundwater mix, exhibit dynamic conditions that drive steep redox gradients and promote hotspots of diverse and fluctuating microbial activity. Changes in climate, water quality, and water quantity can disturb hydrologic flow and biogeochemical processing in these environments. Understanding how sulfate loading, impacted by hydrologic flux and anthropogenic inputs, influences iron and carbon cycling in wetlands will be crucial for predicting water quality issues driven by iron mineral precipitation and sorption, such as the release of heavy metals and other toxic elements. We used a fully integrated multi-scale and multi-method approach to develop a mechanistic understanding of how hydrologic flow influences coupled iron and sulfur cycles in riparian wetlands. This entailed hydrological, geochemical, and microbial observations at two locations: an anthropogenic sulfate-impacted riparian wetland in northern Minnesota, and a low-sulfate Fe-rich riparian wetland in Tims Branch at the Savannah River Site (SRS). These sites were characterized by hydrologically dynamic conditions where the stream and wetland systems oscillated between gaining (upward flow) and losing (downward flow) conditions that recharged the system occasionally with oxidants that fueled a variety of biogeochemical reactions. Aqueous geochemical measurements of surface water, groundwater, and porewater samples were made alongside solid-phase geochemical analyses of sediment gravity cores. Bulk X-ray absorption spectroscopy at the Advanced Photon Source (APS; Argonne) interrogated the speciation and distribution of Fe and S mineral phases of the sediments. Interestingly, it was discovered that, despite strongly reducing conditions, Fe(III) compounds and a variety of intermediate valence S compounds were stable in the subsurface. Indeed, compounds like thiosulfate, S(0), and intermediate valence organosulfur compounds were more prevalent than FeS and pyrite. The composition of the sediments did change with changes in hydrologic flow, showing their reactivity in changing redox conditions. The abundance of these intermediate S compounds was likely formed as a result of anaerobic oxidation by aqueous and solid-phase Fe(III) compounds, fueling a cryptic S cycle that is driving the breakdown of organic matter in the hyporheic zone. Microbiome surveys showed a core community that seemed stable across the landscape, but changed with increasing depth into the sediment. The community composition did not seem to change dramatically with changes in season or hydrologic flow, except for some organisms that have the potential to contribute to S cycling. More work is needed to confirm their functional activity. These fine process-scale analyses were placed within a dynamic field context using physical flow parameters from surface water and groundwater level measurements. These data helped shed light on sulfur-driven biogeochemical processes in hydrologically dynamic riparian wetlands, addressing a gap in our understanding about the impacts of pollution and other anthropogenic changes on ecologically sensitive environments.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2015

Solid Rocket Motor Combustion Instability Modeling in COMSOL Multiphysics

Combustion instability modeling of Solid Rocket Motors (SRM) remains a topic of active research. Many rockets display violent fluctuations in pressure, velocity, and temperature originating from the complex interactions between the combustion process, acoustics, and steady-state gas dynamics. Recent advances in defining the energy transport of disturbances within steady flow-fields have been applied by combustion stability modelers to improve the analysis framework. Employing this more accurate global energy balance requires a higher fidelity model of the SRM flow-field and acoustic mode shapes. The current industry standard analysis tool utilizes a one dimensional analysis of the time dependent fluid dynamics along with a quasi-three dimensional propellant grain regression model to determine the SRM ballistics. The code then couples with another application that calculates the eigenvalues of the one dimensional homogenous wave equation. The mean flow parameters and acoustic normal modes are coupled to evaluate the stability theory developed and popularized by Culick. The assumption of a linear, non-dissipative wave in a quiescent fluid remains valid while acoustic amplitudes are small and local gas velocities stay below Mach 0.2. The current study employs the COMSOL Multiphysics finite element framework to model the steady flow-field parameters and acoustic normal modes of a generic SRM. This work builds upon previous efforts to verify the use of the acoustic velocity potential equation (AVPE) laid out by Campos. The acoustic velocity potential (psi) describing the acoustic wave motion in the presence of an inhomogeneous steady high-speed flow is defined by, del squared psi - (lambda/c) squared psi - M x [M x del((del)(psi))] - 2((lambda)(M)/c + M x del(M) x (del)(psi) - 2(lambda)(psi)[M x del(1/c)] = 0. with M as the Mach vector, c as the speed of sound, and λ as the complex eigenvalue. The study requires one way coupling of the CFD High Mach Number Flow (HMNF) and mathematics module. The HMNF module evaluates the gas flow inside of a SRM using St. Robert's law to model the solid propellant burn rate, slip boundary conditions, and the supersonic outflow condition. Results from the HMNF model are verified by comparing the pertinent ballistics parameters with the industry standard code outputs (i.e. pressure drop, axial velocity, exit velocity). These results are then used by the coefficient form of the mathematics module to determine the complex eigenvalues of the AVPE. The mathematics model is truncated at the nozzle sonic line, where a zero flux boundary condition is self-satisfying. The remaining boundaries are modeled with a zero flux boundary condition, assuming zero acoustic absorption on all surfaces. The one way coupled analysis is perform four times utilizing geometries determined through traditional SRM modeling procedures. The results of the steady-state CFD and AVPE analyses are used to calculate the linear acoustic growth rate as is defined by Flandro and Jacob. In order to verify the process implemented within COMSOL we first employ the Culick theory and compare the results with the industry standard. After the process is verified, the Flandro/Jacob energy balance theory is employed and results displayed.

Fischbach, S. R.↗
DOE OSTI2024

Ni and Co Incorporation in Forsterite: A Density Functional Theory Study with Hubbard Correction

Ni and Co are critical elements for the world economy and modern technologies. Mafic and ultramafic deposits represent low-grade yet abundant alternatives to traditional Ni and Co ores. Here, in this work, density functional theory (DFT) with the Hubbard U correction (DFT+U) was used to simulate the incorporation of Ni and Co in forsterite (Mg 2 SiO 4 ), the Mg endmember of olivine, a common mineral in mafic and ultramafic rocks. Hubbard U terms for Ni and Co were parametrized using a series of oxide, hydroxide, carbonate, silicate, and sulfide minerals relevant to extraction and recovery of Ni and Co from mafic and ultramafic deposits. Electronic, energetic, magnetic, and structural properties were considered in the parametrization. For each of Ni and Co, an effective Hubbard correction (U eff ) value that optimized agreement with either experimental data or a hybrid exchange-correlation functional for all of the minerals considered is reported. DFT+U ab initio molecular dynamics (AIMD) simulations of Ni and Co incorporated into the M1 and M2 octahedral sites of forsterite were then performed. Ni and Co substitution in the M1 site was more energetically favorable than substitution in the M2 site, in agreement with published partition coefficients. AIMD trajectories were used to compute extended X-ray absorption fine structure (EXAFS) spectra of Ni in the M1 and M2 sites for direct fitting to a published experimental spectrum of Ni in a natural San Carlos olivine sample. The results of the fit indicated that ordering of Ni in the M1 site was not as strong at the low Ni concentrations relevant to mafic and ultramafic silicate minerals as that at the higher concentrations of the Ni-Mg olivine solid solutions studied to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Resolving femtosecond photoinduced energy flow: capture of nonadiabatic reaction pathway topography and wavepacket dynamics from photoexcitation through the conical intersection seam (Final Technical Report)

The dynamics that take place within just tens to hundreds of femtoseconds following the absorption of light by a molecule can play a critical role in how the absorbed energy is directed, allowing it to be used for a specific function or dissipated harmlessly. The form of chemical change that occurs rapidly in these molecules is called a “nonadiabatic electronic transition.” Such transitions are known to mediate energy flow in natural biological systems such as the ultraviolet photoprotection mechanism of DNA and the first step of the human vision response. Understanding how these mechanisms work precisely may help scientists achieve controlled manipulation of solar energy or optical control of a wide range of energy management functions in artificial systems. Experimental methods, however, have not yet allowed a precisely resolved and complete measurement of nonadiabatic electronic transitions. This constitutes a major obstacle to progress in the field. For progress to occur that would inform a wide body of research aiming to efficiently harness the energy of light for practical purposes, it is especially important to benchmark computational models of the molecules undergoing these rapid changes with experimental measurements, in order to learn which models are accurate. With Dept. of Energy funding, we have made strong progress towards establishing a new optical method for experimentally detecting the full nonadiabatic electronic transition. This requires having coordinated pulses of light covering the visible through the mid-infrared range of the electromagnetic spectrum that last only ten femtoseconds. We have developed a new, relatively simple approach for generating such pulses of laser light, and have incorporated them into a time-resolved spectrometer for measuring rapid changes in molecules. These tools can provide the greater precision and new types of data that are needed to benchmark computational models of molecular change and thus to make progress in the field. Our tools were tested on graphene, an excellent solid-state sample for verifying the capabilities and limitations of our instrumentation. The investment made in these tools by the Dept. of Energy Office of Science will allow new fundamental scientific understanding of energy dynamics in molecules in future studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗