AndreaBozzo/ceres-open-data-index huggingface dataset:
NIST Vapor Compression Cycle Design Program : CYCLE_D - SRD 49

CYCLE_D simulates vapor compression refrigeration cycles that use single-compound refrigerants or refrigerant blends. The model can simulate a basic subcritical or transcritical refrigeration cycle, both with or without a liquid-line/suction-line heat exchanger. In addition, the model can simulate a subcritical two-stage economizer cycle, a subcritical three-stage economizer cycle, and a subcritical two-stage compression cycle with intercooling.
CYCLE_D includes 75 single-compound refrigerants and 113 predefined blends. Single-compound fluids can be combined to form blends of up to ten components. Computationally, the program is fully compatible with the NIST Reference Fluid Thermodynamic and Transport Properties - REFPROP, Version 10.0.


Tags: air-conditioning, alternative-refrigerants, cfcs, chemical-engineering, chlorofluorocarbons, compressors, cooling-equipment, equations-of-state, fluids, hcfcs, hfcs, hydrocarbons, hydrochlorofluorocarbons, mixtures, ozone-depletion, refrigerants, refrigeration, thermodynamic-properties, thermodynamics, vapor-compression-cycles
Organization: National Institute of Standards and Technology
NDRL/NIST Solution Kinetics Database - SRD 40

The NDRL/NIST Solution Kinetics Database contains data on rate constants for solution-phase chemical reactions. The database is designed to be searched by reactants, products, solvents, or any combination of these. In addition, the bibliography may be searched by author name, title words, journal, page(s), and/or year. This is not the same database as the one at Notre Dame, although both databases share a common data source.

Tags: aqueous-solutions, chemical-kinetics-data, chemical-reactions, energies, free-radicals, kinetics, kinetics-databases, radiation-effects, rates-of-reaction
Organization: National Institute of Standards and Technology
NIST/EPA Gas-Phase Infrared Database JCAMP Format - SRD 35

This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for Atomic and Molecular Physical Data 'Data Exchange') format. Chemical structures are provided in the MOL-file format. The IR data originated from two sources, from the so-called 'EPA Vapor-Phase IR Library' and from NIST laboratories. The data have been sub-divided in two ways: 1) as concatenated JCAMP and SDF files (concatenated MOL-files) and 2) in individual files where each spectrum and structure is provided in a separate JCAMP and MOL file, using file names containing the CAS registry number of the compound.  Important Note: All spectra were measured in the gas phase by GC/IR (gas chromatography/infrared spectroscopy), hence concentrations in the IR cell are not known or estimable. Molar absorption coefficients are not reported. This data provides only relative absorption coefficients as a function of wavelength which can be used for identification, not quantification.

Tags: absorption-spectra, chemical-structures, gas-phases, gases, infra-red, infrared-spectra, joint-committee-for-atomic-and-molecular-physical-data, mass-spectra, mass-spectrometry, molecular-spectroscopy, molecular-vibrations, physics, spectra, spectroscopy, structural-data, structures, vapor-phase-infrared
Organization: National Institute of Standards and Technology
NIST Structural Ceramics Database - SRD 30

The NIST WWW Structural Ceramics Database (WebSCD) provides evaluated materials property data for a wide range of advanced ceramics known variously as structural ceramics, engineering ceramics, and fine ceramics. These materials tend to have low mass densities and high strengths and tend to be resistant to corrosion. These characteristics form the basis for applications of these materials in high-temperature, energy-efficient heat exchangers, advanced engine designs, bearings, wear resistant parts, and stable electronic substrates and electronic packaging.

The range of materials covers the major series of compounds derived from the ceramic oxide, carbide, nitride, boride, and oxynitride chemical families. The materials are described by specification and characterization information that includes processing details and chemical compositions. Physical characteristics such as density and crystal structure are given in numeric tables. All measured values are evaluated and supported by descriptions of the measurement methods, procedures, and conditions. In all cases, the sources of the data are fully documented in a detailed bibliography.


Tags: advanced-ceramics, borides, carbides, ceramics, diffusivities, energies, engineering-ceramics, fine-ceramics, material-databases, materials-properties, nitrides, oxides, oxynitrides, structural-ceramics, tensile
Organization: National Institute of Standards and Technology
NIST Reference Fluid Thermodynamic and Transport Properties Database (REFPROP) Version 9 - SRD 23

**NOTICE: THIS VERSION OF REFPROP (9.1) has been superseded by Version 10: https://doi.org/10.18434/T4/1502528 **  NIST Standard Reference Data 23 contains revised data in a Windows version of the database, including 105 pure fluids and allowing mixtures of up to 20 components. The fluids include the environmentally acceptable HFCs, traditional HFCs and CFCs and 'natural' refrigerants like ammonia.  Version9.1  REFPROP 9.1 has replaced the NIST 12 and 14 databases.  Source code: The FORTRAN subroutines and associated fluid data files are provided for those wishing to access REFPROP calculations from their own applications;  Excel spreadsheets: A sample spreadsheet is included that demonstrates how the REFPROP DLL can be linked to Excel. Most properties that are available in the graphical interface can also be calculated in the spreadsheet.  System Requirements: PC running Windows 98, 2000, XP, Vista, Window 7 or similar operating system; 10.0 MB available hard disk space.

Tags: acentric-factors, adiabatics, aga-8, air, air-conditioning, air-conductivities, air-densities, air-viscosities, alternative-refrigerants, azeotropes, benedict-webb-rubin, binaries, binary-mixtures, biodiesels, biofuels, boiling-points, boilings, butenes, calorific-values, cfcs, chemical-engineering, chemical-potentials, chemicals, chemistry, chlorofluorocarbons, compressed-natural-gases, conductivity-functions, cooling-equipment, critical-flow-factors, criticals, cryogen, cryogenics, energies, equations-of-state, excels, excess-values, extended-corresponding-states, fatty-acid-methyl-esters, fluids, fluorinated, fortran, freons, fugacity-coefficients, fundamentals, gas-and-oil, gas-phases, gaseous, gases, gerg-2004, gerg-2008, gibbs, graphical-interfaces, greenhouse-gases, gross-heating-values, gruneisen, hcfcs, heats, heavy-waters, hfcs, hydrocarbons, hydrochlorofluorocarbons, hydrofluorocarbons, hydrogen-fuel-cells, interaction-parameters, joule-thomson, lennard-jones, liquid-equilibria, liquified-natural-gases, mbwr, mechanical-engineering, mixtures, modelings, molar-masses, natural-gases, net-heating-values, normal-hydrogens, nuclear-magnetic-resonance, orthohydrogens, ozone-depletions, parahydrogens, phase-boundaries, phase-diagrams, phase-equilibria, physical, physics, pitzer, pseudo-pure-fluids, pure-fluids, reference-states, refrigerants, refrigerations, saturated, second-cross-virial-coefficient, siloxanes, software, sound-speeds, specific-heat-inputs, states, substances, supercritical-co2, thermal, thermo-chemistry, thermo-physical, thermochemical-data, thermodynamic-data, thermodynamic-properties, thermodynamics, thermophysical-data, thermophysical-properties, thermophysics, thermos, transport-equations, transport-properties, transport-property-data, triples, vapor, vapor-compression-cycles, water-densities, water-properties, water-vapor-pressures
Organization: National Institute of Standards and Technology
NIST Property Data Summaries for Advanced Materials - SRD 150

Property Data Summaries are collections of property values derived from surveys of published data. These collections typically focus on either one material or one particular property. Studies of specific materials typically include thermal, mechanical, structural, and chemical properties, while studies of particular properties survey one property across many materials. The property values may be typical, evaluated, or validated. Values described as typical are derived from values for nominally similar materials.

Tags: alumina, borate-base-glasses, ceramics, chemical-properties, density, elastic-modulus, flexural-strength, fracture-energy, fracture-toughness, germanate-base-glasses, grain-size, lattice-parameters, mechanical-properties, oxide-glasses, phosphate-base-glasses, polycrystal, porosity, shear-modulus, silicate-base-glasses, silicon-carbide, single-crystal, structural-properties, tensile-strength, thermal-conductivity, thermal-diffusivity, thermal-expansion, thermal-properties, titanium-diboride, y123-superconductor, zirconium-dioxide
Organization: National Institute of Standards and Technology
NIST-JANAF Thermochemical Tables - SRD 13

The Fourth Edition to the NIST-JANAF Thermochemical Tables has been assembled under the sponsorship of the Standard Reference Data Program at the National Institute of Standards and Technology.  It contains tables of recommended temperature-dependent values for the standard enthalpy of formation, Gibbs (free) energy of formation, the logarithm of the equilibrium constant of formation, the heat capacity, entropy, enthalpy, and Gibbs energy function for 48 elements and many of their compounds.

Tags: thermochemical-tables
Organization: National Institute of Standards and Technology
NIST/ASME Steam Properties Database - SRD 10

The NIST/ASME Steam Properties Database is based upon the International Association for the Properties of Water and Steam (IAPWS) 1995 formulation for general and scientific use for the thermodynamic properties of water, this updated version provides water properties from the international standards over a wide range of conditions. Version 3.0 incorporates new IAPWS standards adopted in 2008 for the viscosity and for the melting and sublimation curves and in 2011 for the thermal conductivity. The thermophysical properties included in the STEAM Database are: temperature, Helmholtz energy, thermodynamic derivatives, pressure, Gibbs energy, density, fugacity, thermal conductivity, volume, isothermal compressibility, viscosity, quality, dielectric constant, enthalpy, volume expansivity, dielectric derivatives, internal energy, speed of sound, Debye-Hückel slopes, entropy, Joule-Thomson coefficient, refractive index, Cv, surface tension, Cp, Prandtl number, Kinematic viscosity, Ionization constant (pKw), Virial Coefficients, Exergy. Using a Windows® interface, the STEAM database generates tables and plots of property values at specified conditions corresponding to saturation conditions, a fixed property value (isotherm, isobar, etc.), or individual values of two independent variables. Vapor-liquid, vapor-solid, and liquid-solid saturation calculations with either temperature or pressure specified are available. The user can specify which properties to display and the units in which to enter and display data. Additional features include an interactive on-line help system, the ability to plot calculated points and a wide variety of thermodynamic diagrams, and the capability to copy and paste data to and from other applications.

Tags: chemical-engineering, chemistry, dielectric, energies, equations-of-state, fluids, gas-phases, liquid-phases, phase-equilibria, physics, properties-of-water, refractive-index, refractivity, steam-tables, supercritical, thermodynamic-data, thermodynamic-properties, thermodynamics, thermophysical, thermophysics, transport-properties, transport-property-data
Organization: National Institute of Standards and Technology
NIST XCOM: Photon Cross Sections Database - SRD 8

A web database is provided which can be used to calculate photon cross sections for scattering, photoelectric absorption and pair production, as well as total attenuation coefficients, for any element, compound or mixture (Z <= 100) at energies from 1 keV to 100 GeV. XCOM provides two forms of output: (a) tables which correspond closely in format to existing tables in the literature; (b) graphical display of the tabular data.   Access to the database is provided through a web-based form located at: http://physics.nist.gov/PhysRefData/Xcom/html/xcom1.html.

Tags: bremsstrahlung, electron-pair-productions, elements, energies, gamma-rays, mixtures, nuclear-pair-productions, nuclear-physics, photons, physics, total-attenuation-coefficients, x-rays, xrays
Organization: National Institute of Standards and Technology
NIST Thermophysical Properties of Hydrocarbon Mixtures Database- SRD 4

SUPERTRAPP is an interactive computer program for predicting thermodynamic and transport properties of pure fluids and fluid mixtures containing up to 20 components. The components are selected from a database of 210 components, mostly hydrocarbons. SUPERTRAPP performs phase equilibria calculations and gives the thermophysical properties of all phases and the feed. These results include: Equilibrium properties: density, compressibility factor, enthalpy, entropy, Cp, Cp/Cv, sound speed, Joule-Thomson coefficient Transport properties: viscosity, thermal conductivity Features: bubble and dew point pressure calculations bubble and dew point temperature calculations flash calculations ({T,P}, {T,S} and {P,H}) saturation properties for pure components tables of thermophysical properties with user selected dependent and independent variables ability to add new fluids using minimal data (user must supply at least Tc, Pc, Vc, MW and boiling point) ability to estimate properties of petroleum fractions characterized by an average normal boiling point and an API gravity choice of units FORTRAN source code for property calculations NOTE: Many of the fluids contained in SUPERTRAPP are also available in the REFPROP database. Please see www.nist.gov/srd/nist23.htm for additional details. The REFPROP database is recommended over SUPERTRAPP when REFPROP contains the fluids of interest.

Tags: butenes, chemical-engineering, chemistry, equations-of-state, flash-calculations, fluids, gaseous, gases, hydrocarbons, lennard-jones, liquidus, mixtures, natural-gases, petrochemicals, phase-equilibria, physics, supercritical-fluids, thermo-chemistry, thermo-physical, thermochemical-data, thermodynamic-data, thermodynamic-properties, thermodynamics, thermophysics, transport-properties, transport-property-data
Organization: National Institute of Standards and Technology
FIZ/NIST Inorganic Crystal Structure Database (ICSD) - SRD 84

The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe (FIZ) and the National Institute of Standards and Technology (NIST). Components and devices used in a broad spectrum of technology sectors such as health care, communications, energy and electronics are manufactured from crystalline materials; the development of advanced crystalline materials requires accurate crystal-structure data. SRD 84 ICSD provides critically evaluated, comprehensive crystal-structure data and search software that enable phase identification by their characteristic diffraction patterns using X-rays, neutrons and electrons. SRD 84 ICSD contains full crystallographic and atomic-position information for more than 180,000 non-organic materials, including inorganics, ceramics, minerals, pure elements, metals and intermetallics, published in literature from 1913 through the present. ICSD is updated twice a year, with each update comprising about 2,000 to 10,000 new or re-evaluated entries. Data items include bibliographic information, compound designation such as chemical name, chemical formula, mineral name; and crystallographic parameters such as unit cell, space group, element symbol with numbering, oxidation state, multiplicity for Wyckoff position, x,y,z coordinates, site occupation, thermal parameters and reliability index R, among others. A free demonstration CD which includes a comprehensive user interface, FindIt, for a demo database is available upon request or can be downloaded from the website https://www.nist.gov/srd/nist-standard-reference-database-84.

Tags: absolute-configurations, chemical-structures, crystal-data, crystal-structures, crystallography, crystals, defect-structures, diffraction, disorders, electron-diffractions, electrons, identification, inorganic, inorganic-structures, magnetic-structures, materials, metals, mineral-names, minerals, mixed-crystal-solid-solutions, mixed-crystals, modulated-structures, neutron-diffractions, neutrons, nuclear-magnetic-resonance, polytype-structures, powder-simulations, power, powers, prediction, rietveld-profiles, simulations, single-crystals, structure-predictions, structures, synchroton-radiations, twinned-crystals, visualizations, x-ray-crystallography, x-ray-diffraction, x-ray-diffractions, x-rays, xrd
Organization: National Institute of Standards and Technology
NIST Interatomic Potentials Repository

This repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. Users are encouraged to download and use interatomic potentials, with proper acknowledgement, and developers are welcome to contribute potentials for inclusion. The files provided have been submitted or vetted by their developers and appropriate references are provided. All classes of potentials (e.g., MEAM, ADP, COMB, Reax, EAM, etc.) and materials are welcome. Interatomic potentials and/or related files are currently available for various metals, semiconductors, oxides, and carbon-containing systems.

Tags: force-fields, integrated-computational-materials-engineering, interatomic-potentials, materials, materials-genome-initiative, materials-modeling, materials-science, molecular-dynamics, molecular-simulation
Organization: National Institute of Standards and Technology
NIST Chem-BLAST Gateway for PDB

Chemical Block Layered Alignment of Substructure or Chem-BLAST uses a method for finding chemical compounds within a large collection. In this method, all chemical compounds are annotated in terms of standard chemical structural fragments. These fragments are then organized into a data tree based on their chemical substructures. Search engines have been developed to use this data tree. These search engines use the Chem-BLAST technique to search on the fragments and look for their chemical structural neighbors. The technique was originally developed in the context of the HIV Structural database to enable a query on inhibitors of HIV protease. (See http://xpdb.nist.gov/hivsdb/hivsdb.html.) Recently the method has been significantly improved to extend to the ligands found in the Protein Data Bank (PDB). (See http://xpdb.nist.gov/chemblast/pdb.html.)  The method establishes a tree-like relationship between the rings found in three-letter codes that denote ligands of the structures found in the PDB. Semantic Web relations are established between the structural scaffolds of the ligands and organizes them in an XML database utilizing the Web's Resource Description Framework (RDF). An Adobe Flex-based interface is used to present this information on the Web. Plans are under way to extend this work to non-ring type scaffolds as well. Chem-BLAST has also been extended to structures in PubChem. http://xpdb.nist.gov/chemblast/pdb.pl which includes several non-ring standard reused groups such as sulfates. Efforts are under way to use the underlying principles of Chem-BLAST to enable query on non-structural data, such as cell image data http://xpdb.nist.gov/cell/image.pl.

Tags: cell-image-data, chem-blast, enabling-scientific-linked-data-by-automation, federated-terms-building, global-data-integration-challenge-solutions, infrastructure-for-semantic-terminology, latin-like-root-terminology-for-science, machine-friendly-vocabulary, on-demand-ontology-nuggets, pdb-ligands, pubchem-structures, re-used-nuggets-of-ontology, re-used-scalable-terminology, re-used-use-case-friendly-terminology, rule-based-linking-of-data, rule-based-structural-data-graphs, rule-based-vocabulary-building, sanskrit-like-root-terminology-for-science, structural-resource-for-drug-design, thermodynamic-data
Organization: National Institute of Standards and Technology
NIST Atomic Spectra Database - SRD 78

This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The Atomic Spectroscopy Data Center has carried out these critical compilations. The Data Center is located in the Physical Measurement Laboratory at the National Institute of Standards and Technology (NIST).

Tags: actinium, aluminium, aluminum, americium, antimony, argon, arsenic, astatine, atom, atomic, atomic-ions, atomic-physics, atomic-property, atomic-spectroscopy, barium, berkelium, beryllium, bismuth, bohrium, boron, bromine, cadmium, calcium, californium, carbon, cerium, cesium, chlorine, chromium, cobalt, columbium, copernicium, copper, curium, darmstadtium, database, deuterium, doubly-charged, dubnium, dysprosium, einsteinium, element, energy-levels, erbium, europium, fermium, flerovium, fluorine, francium, gadolinium, gallium, germanium, gold, ground-states, hafnium, hassium, helium, holmium, hydrogen, indium, iodine, ionization-energies, ionization-limits, ionization-potentials, ionized-atoms, iridium, iron, krypton, kurchatovium, lanthanum, lawrencium, lead, lithium, livermorium, lutetium, magnesium, manganese, meitnerium, mendelevium, mercury, molybdenum, multiply-charged, neodymium, neon, neptunium, neutral, nickel, niobium, nitrogen, nobelium, osmium, oxygen, palladium, phosphorus, platinum, plutonium, polonium, potassium, praseodymium, promethium, protactinium, quadruply-charged, radium, radon, rhenium, rhodium, roentgenium, rubidium, ruthenium, rutherfordium, samarium, scandium, seaborgium, selenium, silicium, silicon, silver, singly-charged, sodium, spectra, spectral-lines, spectroscopy, spectrum, strontium, sulfur, sulphur, tantalum, technetium, tellurium, terbium, thallium, thorium, thulium, tin, titanium, transition-probabilities, triply-charged, tritium, tungsten, ununbium, ununhexium, ununoctium, ununpentium, ununquadium, ununseptium, ununtrium, unununium, uranium, vanadium, wavelengths, xenon, ytterbium, yttrium, zinc, zirconium
Organization: National Institute of Standards and Technology
NIST Chemistry WebBook - SRD 69

The NIST Chemistry WebBook provides users with easy access to chemical and physical property data for chemical species through the internet. The data provided in the site are from collections maintained by the NIST Standard Reference Data Program and outside contributors. Data in the WebBook system are organized by chemical species. The WebBook system allows users to search for chemical species by various means. Once the desired species has been identified, the system will display data for the species.  Data include thermochemical properties of species and reactions, thermophysical properties of species, and optical, electronic and mass spectra.

Tags: appearance-energy, boiling-point, chemical-data, chemical-structure, constants-of-diatomic-molecules, electron-affinity, electronic-and-vibrational-spectra, enthalpy, entropy, gas-basicity, gas-chromatography, heat-capacity, heat-of-formation, inchi, inchikey, ion-energetics, ionization-potential, ir-spectrum, mass-spectrum, proton-affinity, reaction-thermochemistry, retention-index, sound-speed, thermal-conductivity, thermochemical-data, thermochemistry, thermodynamic-data, thermophysical-fluid-property-data, uv-vis-spectrum, vapor-pressure
Organization: National Institute of Standards and Technology