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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 865 records · Page 48

Extending Rucio with modern cloud storage support

Rucio is a software framework designed to facilitate scientific collaborations in efficiently organising, managing, and accessing extensive volumes of data through customizable policies. The framework enables data distribution across globally distributed locations and heterogeneous data centres, integrating various storage and network technologies into a unified federated entity. Rucio offers advanced features like distributed data recovery and adaptive replication, and it exhibits high scalability, modularity, and extensibility. Originally developed to meet the requirements of the high-energy physics experiment ATLAS, Rucio has been continuously expanded to support LHC experiments and diverse scientific communities. Recent R&D projects within these communities have evaluated the integration of both private and commercially-provided cloud storage systems, leading to the development of additional functionalities for seamless integration within Rucio. Furthermore, the underlying systems, FTS and GFAL/Davix, have been extended to cater to specific use cases. This contribution focuses on the technical aspects of this work, particularly the challenges encountered in building a generic interface for self-hosted cloud storage, such as MinIO or CEPH S3 Gateway, and established providers like Google Cloud Storage and Amazon Simple Storage Service. Additionally, the integration of decentralised clouds like SEAL is explored. Key aspects, including authentication and authorisation, direct and remote access, throughput and cost estimation, are highlighted, along with shared experiences in daily operations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Amantadine interactions with phase separated lipid membranes

Amantadine, a small amphilphic organic compound that consists of an adamantane backbone and an amino group, was first recognized as an antiviral in 1963 and received approval for prophylaxis against the type A influenza virus in 1976. Since then, it has also been used to treat Parkinson’s disease-related dyskinesia and is being considered as a treatment for corona viruses. Since amantadine usually targets membrane-bound proteins, its interactions with the membrane are also thought to be important. Biological membranes are now widely understood to be laterally heterogeneous and certain proteins are known to preferentially co-localize within specific lipid domains. Does amantadine, therefore, preferentially localize in certain lipid composition domains? To address this question, here, we studied amantadine’s interactions with phase separating membranes composed of cholesterol, DSPC (1,2-distearoyl-sn-glycero-3-phosphocholine), POPC (1-palmitoyl-2-oleoyl-glycero-3-phosphocholine), and DOPC (1,2-dioleoyl-sn-glycero-3-phosphocholine), as well as single-phase DPhPC (1,2-diphytanoyl-sn-glycero-3-phos-phocholine) membranes. From Langmuir trough and differential scanning calorimetry (DSC) measurements, we determined, respectively, that amantadine preferentially binds to disordered lipids, such as POPC, and lowers the phase transition temperature of POPC/DSPC/cholesterol mixtures, implying that amantadine increases membrane disorder. Further, using droplet interface bilayers (DIBs), we observed that amantadine disrupts DPhPC membranes, consistent with its disordering properties. Finally, we carried out molecular dynamics (MD) simulations on POPC/DSPC/cholesterol membranes with varying amounts of amantadine. Consistent with experiment, MD simulations showed that amantadine prefers to associate with disordered POPC-rich domains, domain boundaries, and lipid glycerol backbones. Since different proteins co-localize with different lipid domains, our results have possible implications as to which classes of proteins may be better targets for amantadine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

BASTet: Shareable and Reproducible Analysis and Visualization of Mass Spectrometry Imaging Data via OpenMSI

Mass spectrometry imaging (MSI) is a transformative imaging method that supports the untargeted, quantitative measurement of the chemical composition and spatial heterogeneity of complex samples with broad applications in life sciences, bioenergy, and health. While MSI data can be routinely collected, its broad application is currently limited by the lack of easily accessible analysis methods that can process data of the size, volume, diversity, and complexity generated by MSI experiments. The development and application of cutting-edge analytical methods is a core driver in MSI research for new scientific discoveries, medical diagnostics, and commercial-innovation. However, the lack of means to share, apply, and reproduce analyses hinders the broad application, validation, and use of novel MSI analysis methods. To address this central challenge, we introduce the Berkeley Analysis and Storage Toolkit (BASTet), a novel framework for shareable and reproducible data analysis that supports standardized data and analysis interfaces, integrated data storage, data provenance, workflow management, and a broad set of integrated tools. Based on BASTet, we describe the extension of the OpenMSI mass spectrometry imaging science gateway to enable web-based sharing, reuse, analysis, and visualization of data analyses and derived data products. Here, we demonstrate the application of BASTet and OpenMSI in practice to identify and compare characteristic substructures in the mouse brain based on their chemical composition measured via MSI.

97 MATHEMATICS AND COMPUTING↗

Gradient microstructure induced shear band constraint, delocalization, and delayed failure in CuZr nanoglasses

The mechanical properties of metallic glasses (MGs) can be significantly tuned by introducing a nanoscale glass-glass interface microstructure. Here, we design three types of Cu 64 Zr 36 MG seamless gradient microstructures by combining glassy grain sizes from 3 to 15 nm. We perform tensile loading molecular dynamics simulations on the named gradient nanoglasses to characterize their mechanical behavior. In all cases, results indicate the generation of gradient plasticity following the gradient in grain size, i.e. local plasticity increases from large to small grain size regions. Loading parallel to the gradient direction results in initial broad necking followed by catastrophic failure. In contrast, loading perpendicular to the gradient direction results in diffused shear band propagation from large to small grain size regions, delaying the generation of a dominant shear band and further delocalizing plastic deformation. In conclusion, the results demonstrate the synergistic effects generated by heterogeneous gradient designs in the mechanical behavior of metallic glasses.

36 MATERIALS SCIENCE↗

Mechanistic studies of the CO-oxidation reaction on catalysts for use in long-life CO2 lasers

The catalytic recombination of carbon monoxide and oxygen was studied under conditions expected to be present in a sealed E-beam CO2 laser system. These conditions are typically a gas inlet temperature of 60 C, a substoichiometric CO/O2 ratio of ca. 2.5/1 with an oxygen feed rate of ca. 5 micromoles/s, a carrier gas comprising He, N2 and CO2 in the ratio of 3:2:1, near atmospheric pressure and a gas velocity of 4 m/s. Heterogeneous catalysts, based on precious metal supported on tin oxide, have been coated onto ceramic monoliths and tested for catalytic activity and stability after a reduction/passivation step. Two catalyst systems have been chosen. These are Pt/Pd/SnO2 and Pt/Ru/SnO2. Under the conditions described above, a characteristic decline in catalytic activity is apparent for both systems, and exit gas temperature has been recognized as a sensitive parameter by which to monitor the activity changes. A semilogarithmic plot of exit temperature as a function of time has revealed two distinct processes connected with the decline in activity: one process is associated with reduction of the oxidized precious metal (at Site A), whilst the other is related to the formation and approach to steady-state of an active site at the metal/support interface (Site B).

Dawood, Talat↗

The Jade File System

File systems have long been the most important and most widely used form of shared permanent storage. File systems in traditional time-sharing systems, such as Unix, support a coherent sharing model for multiple users. Distributed file systems implement this sharing model in local area networks. However, most distributed file systems fail to scale from local area networks to an internet. Four characteristics of scalability were recognized: size, wide area, autonomy, and heterogeneity. Owing to size and wide area, techniques such as broadcasting, central control, and central resources, which are widely adopted by local area network file systems, are not adequate for an internet file system. An internet file system must also support the notion of autonomy because an internet is made up by a collection of independent organizations. Finally, heterogeneity is the nature of an internet file system, not only because of its size, but also because of the autonomy of the organizations in an internet. The Jade File System, which provides a uniform way to name and access files in the internet environment, is presented. Jade is a logical system that integrates a heterogeneous collection of existing file systems, where heterogeneous means that the underlying file systems support different file access protocols. Because of autonomy, Jade is designed under the restriction that the underlying file systems may not be modified. In order to avoid the complexity of maintaining an internet-wide, global name space, Jade permits each user to define a private name space. In Jade's design, we pay careful attention to avoiding unnecessary network messages between clients and file servers in order to achieve acceptable performance. Jade's name space supports two novel features: (1) it allows multiple file systems to be mounted under one direction; and (2) it permits one logical name space to mount other logical name spaces. A prototype of Jade was implemented to examine and validate its design. The prototype consists of interfaces to the Unix File System, the Sun Network File System, and the File Transfer Protocol.

Rao, Herman Chung-Hwa↗

Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces

ABSTRACT Physical and chemical properties of graphene-metal interfaces have been largely examined with the objective of producing nanostructured carbon-based electronic devices. Although electronic properties are key to such devices, appropriate structural, thermal and mechanical properties are important for device performance as well. One of the most studied is the graphene-titanium (G-Ti) interface. Titanium is a low density, high strength versatile metal that can form alloys with desirable properties for applications ranging from aerospace to medicine. Small clusters and thin films of titanium deposited on graphene have also been examined. However, while some experiments show that thin films of titanium on graphene can be removed without damaging graphene hexagonal structure, others reported the formation of titanium-carbide (TiC) at G-Ti interfaces. In a previous work [ACS Appl. Mater. Interfaces, 2017, 9 (38), pp 33288-33297], we have shown that pristine G-Ti interfaces are resilient to large thermal fluctuations even when G-Ti structures lie on curved or kinked substrates. Here, using classical molecular dynamics with the third-generation Charge Optimized Many Body (COMB3) potential, we show that di-interstitial defective G-Ti structures on a copper substrate with a relatively large curvature kink, present signs of TiC formation. This result might help explain the different experimental results mentioned above.

catalysis (heterogeneous), defects, membrane, carb↗

Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods allow simulations of chemical reactions in atomistic solvent and heterogeneous environments such as proteins. Herein, the nuclear–electronic orbital (NEO) QM/MM approach is introduced to enable the quantization of specified nuclei, typically protons, in the QM region using a method such as NEO-density functional theory (NEO-DFT). This approach includes proton delocalization, polarization, anharmonicity, and zero-point energy in geometry optimizations and dynamics. Expressions for the energies and analytical gradients associated with the NEO-QM/MM method, as well as the previously developed polarizable continuum model (NEO-PCM), are provided. Geometry optimizations of small organic molecules hydrogen bonded to water in either dielectric continuum solvent or explicit atomistic solvent illustrate that aqueous solvation can strengthen hydrogen-bonding interactions for the systems studied, as indicated by shorter intermolecular distances at the hydrogen-bond interface. We then performed a real-time direct dynamics simulation of a phenol molecule in explicit water using the NEO-QM/MM method. Furthermore, these developments and initial examples provide the foundation for future studies of nuclear–electronic quantum dynamics in complex chemical and biological environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the on-the-fly slowing down method for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Among various on-the-fly slowing down methods, the equivalent Dancoff factor cell method was employed. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for the very high temperature reactor (VHTR), high temperature test reactor (HTTR), and Empire benchmark problems with various resonance self-shielding conditions, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also show that the methodology works well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

The origin of the solar wind

The high speed solar wind, which is associated with coronal holes and unipolar interplanetary magnetic field, has now been observed in situ beyond 0.3 a.u. and at latitudes up to 80 degrees. Its important characteristics are that it is remarkably steady in terms of flow properties and composition and that the ions, especially minor species, are favored in terms of heating and acceleration. We have proposed that the high speed wind, with its associated coronal holes, forms the basic mode of solar wind flow. In contrast, the low speed wind is inherently non-stationary, filamentary and not in equilibrium with conditions at the coronal base. It is presumably the result of continual reconfigurations of the force-free magnetic field in the low-latitude closed corona which allow trapped plasma to drain away along transiently open flux tubes. Observations of high speed solar wind close to its source are hampered by the essential heterogeneity of the corona, even at sunspot minimum. In particular it is difficult to determine more than limits to the density, temperature and wave amplitude near the coronal base as a result of contamination from fore- and back-ground plasma. We interpret the observations as indicating that the high speed solar wind originates in the chromospheric network, covering only about 1% of the surface of the sun, where the magnetic field is complex and not unipolar. As a result of small-scale reconnection events in this 'furnace', Alfven waves are generated with a flat spectrum covering the approximate range 10 kHz to 10 Hz. The plasma is likely to be produced as a result of downwards thermal conduction and possibly photoionization at the top of the low density chromospheric interface to the furnace, thus controlling the mass flux in the wind. The immediate source of free (magnetic) energy is in the form of granule-sized loops which are continually carried into the network from the sides. The resulting wave spectrum is such that energy can be efficiently transferred to the ions within a few solar radii of the base of the corona, favoring heavy species and creating stable, fast solar wind.

Axford, W. I.↗

High-Fidelity Microstructural Characterization and Performance Modeling of Aluminized Composite Propellant

Image processing and stereological techniques were used to characterize the heterogeneity of composite propellant and inform a predictive burn rate model. Composite propellant samples made up of ammonium perchlorate (AP), hydroxyl-terminated polybutadiene (HTPB), and aluminum (Al) were faced with an ion mill and imaged with a scanning electron microscope (SEM) and x-ray tomography (micro-CT). Properties of both the bulk and individual components of the composite propellant were determined from a variety of image processing tools. An algebraic model, based on the improved Beckstead-Derr-Price model developed by Cohen and Strand, was used to predict the steady-state burning of the aluminized composite propellant. In the presented model the presence of aluminum particles within the propellant was introduced. The thermal effects of aluminum particles are accounted for at the solid-gas propellant surface interface and aluminum combustion is considered in the gas phase using a single global reaction. In conclusion, properties derived from image processing were used directly as model inputs, leading to a sample-specific predictive combustion model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An open control sequence specification to scale building demand flexibility via analytics software

For over two decades, researchers and practitioners have showcased the ability of large commercial buildings to provide grid services by shedding or shifting load. Various utility demand response (DR) and virtual power plant (VPP) programs throughout the United States are presently utilizing these demand-side resources. However, growth of these programs have been limited, in part due to the high cost necessary to integrate the DR control strategies into the building automation system (BAS). Implementing these strategies involves adjusting control sequences, necessitating dozens of hours of customized programming per building, limiting their adoption to large organizations and progressive owners. Recent efforts by researchers and industry have demonstrated the capability of energy management and information systems (EMIS), originally designed for fault detection and diagnostics, to interface with existing BAS and perform supervisory control to optimize building operations. While these approaches are quickly being adopted by industry, demand flexibility (DF) control strategies remain limited in product offerings. One of the challenges is the lack of documented best-practice DF sequences, despite the rich literature on field implementations. This paper develops a new open-specification for a zone-based temperature adjustment shed strategy for commercial building HVAC systems, describing the specification’s implementation in two EMIS tools in both experimental and field settings. Both implementations successfully reduced electric load by at least 40% on average during the called event, while maintaining temperature limits. This study’s detailed process from specification to deployment shows the potential for scalability as well as highlights challenges related to integration with heterogeneous BAS products.

Granderson, Jessica↗

Intra-crystalline mesoporous zeolite encapsulation-derived thermally robust metal nanocatalyst in deep oxidation of light alkanes

Zeolite-confined metal nanoparticles (NPs) have attracted much attention owing to their superior sintering resistance and broad applications for thermal and environmental catalytic reactions. However, the pore size of the conventional zeolites is usually below 2 nm, and reactants are easily blocked to access the active sites. Herein, a facile in situ mesoporogen-free strategy is developed to design and synthesize palladium (Pd) NPs enveloped in a single-crystalline zeolite (silicalite-1, S-1) with intra-mesopores (termed Pd@IM-S-1). Pd@IM-S-1 exhibited remarkable light alkanes deep oxidation performances, and it should be attributed to the confinement and guarding effect of the zeolite shell and the improvement in mass-transfer efficiency and active metal sites accessibility. The Pd–PdO interfaces as a new active site can provide active oxygen species to the first C–H cleavage of light alkanes. This work exemplifies a promising strategy to design other high-performance intra-crystalline mesoporous zeolite-confined metal/metal oxide catalysts for high-temperature industrial thermal catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Migration and aggregation of Pt atoms on metal oxide-supported ceria nanodomes control reverse water gas shift reaction activity

Abstract Single-atom catalysts (SACs) are particularly sensitive to external conditions, complicating the identification of catalytically active species and active sites under in situ or operando conditions. We developed a methodology for tracing the structural evolution of SACs to nanoparticles, identifying the active species and their link to the catalytic activity for the reverse water gas shift (RWGS) reaction. The new method is illustrated by studying structure-activity relationships in two materials containing Pt SACs on ceria nanodomes, supported on either ceria or titania. These materials exhibited distinctly different activities for CO production. Multimodal operando characterization attributed the enhanced activity of the titania-supported catalysts at temperatures below 320 ˚C to the formation of unique Pt sites at the ceria-titania interface capable of forming Pt nanoparticles, the active species for the RWGS reaction. Migration of Pt nanoparticles to titania support was found to be responsible for the deactivation of titania-supported catalysts at elevated temperatures. Tracking the migration of Pt atoms provides a new opportunity to investigate the activation and deactivation of Pt SACs for the RWGS reaction.

36 MATERIALS SCIENCE↗

A Bi-Layer Dense/Porous Solid Electrolyte Interphase for Enhanced Lithium-Metal Stability

Due to its high theoretical capacity and low electrochemical potential, lithium metal is a highly investigated anode for next-generation high-energy batteries. However, the unstable chemical and topographical heterogeneous surface of lithium gives rise to safety and efficiency concerns that prevent it from being utilized in practical applications. Exposure to electrolyte leads to non-uniform, mixed organic-inorganic solid-electrolyte interphase (SEI) formation, starting a cascading to non-uniform flux distribution, consumption of active materials, and dendrite growth. The SEI is the key feature that will lead to harnessing the capabilities possible with lithium metal. In this work, the formation of a closed-host bi-layer solid electrolyte interphase (SEI) improves the stability of lithium anode. This is successfully realized by forming an interconnected porous LiF-rich artificial SEI in contact with Li metal, and a dense, stable in-situ formed upper layer SEI. The porous layer increases the number of Li/LiF interfaces, which reduces local volume fluctuations and improves Li+ diffusion along these interfaces. Additionally, the tortuous porous structure guides uniform Li+ flux distribution and mechanically suppresses dendrite propagation. The dense upper layer of the SEI accomplishes a closed-host design through reaction with LiNO3 additive and prevents continuous consumption of active materials seen without the additive included in the electrolyte. The duality of a dense top layer with porous bottom layer led to extended cycle life and improved rate performance, evidenced with symmetric cell testing, as well as full cell testing paired with sulfur and LiFePO4 (LFP) cathodes. This work is a good example of a rational design of the SEI, based on comprehensive consideration of various critical factors to improve Li-metal anode stability, and highlights a new pathway to improve cycling and rate performances of Li metal batteries.

25 ENERGY STORAGE↗

Information Power Grid: Distributed High-Performance Computing and Large-Scale Data Management for Science and Engineering

The term "Grid" refers to distributed, high performance computing and data handling infrastructure that incorporates geographically and organizationally dispersed, heterogeneous resources that are persistent and supported. The vision for NASN's Information Power Grid - a computing and data Grid - is that it will provide significant new capabilities to scientists and engineers by facilitating routine construction of information based problem solving environments / frameworks that will knit together widely distributed computing, data, instrument, and human resources into just-in-time systems that can address complex and large-scale computing and data analysis problems. IPG development and deployment is addressing requirements obtained by analyzing a number of different application areas, in particular from the NASA Aero-Space Technology Enterprise. This analysis has focussed primarily on two types of users: The scientist / design engineer whose primary interest is problem solving (e.g., determining wing aerodynamic characteristics in many different operating environments), and whose primary interface to IPG will be through various sorts of problem solving frameworks. The second type of user if the tool designer: The computational scientists who convert physics and mathematics into code that can simulate the physical world. These are the two primary users of IPG, and they have rather different requirements. This paper describes the current state of IPG (the operational testbed), the set of capabilities being put into place for the operational prototype IPG, as well as some of the longer term R&D tasks.

Johnston, William E.↗

Exploring the ternary interactions in Cu–ZnO–ZrO 2 catalysts for efficient CO 2 hydrogenation to methanol

The synergistic interaction among different components in complex catalysts is one of the crucial factors in determining catalytic performance. Here we report the interactions among the three components in controlling the catalytic performance of Cu–ZnO–ZrO 2 (CZZ) catalyst for CO 2 hydrogenation to methanol. The in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements under the activity test pressure (3 MPa) reveal that the CO 2 hydrogenation to methanol on the CZZ catalysts follows the formate pathway. Density functional theory (DFT) calculations agree with the in situ DRIFTS measurements, showing that the ZnO–ZrO 2 interfaces are the active sites for CO 2 adsorption and conversion, while the presence of metallic Cu is also necessary to facilitate H 2 dissociation and to provide hydrogen resource. The combined experiment and DFT results reveal that tuning the interaction between ZnO and ZrO 2 can be considered as another important factor for designing high performance catalysts for methanol generation from CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physicochemical control of solvation and molecular assembly of charged amphiphilic oligomers at air-aqueous interfaces

Hypothesis : Understanding the rules that control the assembly of nanostructured soft materials at interfaces is central to many applications. We hypothesize that electrolytes can be used to alter the hydration shell of amphiphilic oligomers at the air-aqueous interface of Langmuir films, thereby providing a means to control the formation of emergent nanostructures. Experiments : Three representative salts – (NaF, NaCl, NaSCN) were studied for mediating the self-assembly of oligodimethylsiloxane methylimidazolium (ODMS-MIM + ) amphiphiles in Langmuir films. The effects of the different salts on the nanostructure assembly of these films were probed using vibrational sum frequency generation (SFG) spectroscopy and Langmuir trough techniques. Experimental data were supported by atomistic molecular dynamic simulations. Findings : Langmuir trough surface pressure – area isotherms suggested a surprising effect on oligomer assembly, whereby the presence of anions affects the stability of the interfacial layer irrespective of their surface propensities. In contrast, SFG results implied a strong anion effect that parallels the surface activity of anions. These seemingly contradictory trends are explained by anion driven tail dehydration resulting in increasingly heterogeneous systems with entangled ODMS tails and appreciable anion penetration into the complex interfacial layer comprised of headgroups, tails, and interfacial water molecules. These findings provide physical and chemical insight for tuning a wide range of interfacial assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗