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Material Measurement Laboratory / Chemical Sciences Division

Chemical Informatics Group

Projects/Programs

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      Displaying 1 - 25 of 26
      Map of the Northern hemisphere Pacific Ocean, with environmental specimen sampling sites indicated with data points in the Hawaiian Islands, Alaska, and Bering Sea locations.

      Classification Methods for the NIST Biorepository

      Ongoing
      NIST has been archiving biological and environmental specimens, including marine animal and environmental samples, for over 40 years. Currently, these biospecimens are stored at cryogenic temperatures in the NIST Biorepository located at the Hollings Marine Laboratory in Charleston, SC. Various
      Illustration of satellite sensing of sunlight reflected by buildings, roads, water and trees to assess radiative warming of the earth.

      Climate Science

      Ongoing
      This program encompasses multifaceted efforts to advance the metrology of climate science. Projects include: development of ultra-high accuracy optical standards and technologies to determine greenhouse gases (GHGs) concentrations, atmospheric lifetimes, and aerosol radiative forcing development of
      component 1

      Consistency Analysis and Uncertainty in ‘omic Data

      Ongoing
      ‘Omics is increasingly moving out of the laboratory and towards use in industrial and commercial applications. For instance, in biomanufacturing, there is a need for quality control when developing biotherapeutics, which will almost certainly require a machine-learning classifier to separate
      Ammunition metal box with explosives sticker.

      Explosives Decomposition Chemistry

      Completed
      Intended Impact Computational modeling and simulation will help in the invention of new explosives, the design of compounded mixtures of existing materials, and the engineering of delivered systems such as military ordnance. Objective Detailed chemistry is a necessary part of computational
      Logo for Free Energy and Advanced Sampling Simulation Toolkit (FEASST)

      Free Energy and Advanced Sampling Simulation Toolkit (FEASST)

      Ongoing
      Intended Impact While flat-histogram Monte Carlo simulations have been shown to be a promising method for the direct calculation of complex fluid phase behavior with a variety of applications, most open-source Monte Carlo simulation packages do not support this method. We have therefore made FEASST
      MLF_EquationofState1

      Machine Learning Fluid Equations of State

      Ongoing
      Understanding the thermodynamic properties of fluids and fluid mixtures is of central importance in many fields of science and engineering ranging from medicine to consumer products. The nature of the particles in a fluid can vary greatly depending on the type of interactions present, e.g., dipole
      Illustration with logo style printing: “organic ingredients”, “100% natural”, “100% organic”; “natural ingredients”, and “authentic” centered in bold letters.

      Machine Learning to Predict Food Provenance

      Ongoing
      Adulteration of food and food products is a pernicious problem which is difficult to solve as supply chains and international trade routes become increasingly complex; yet agriculture contributed over $1 trillion to the US GDP in 2017, [1] illustrating the importance of protecting this and related
      Multi_Colloidal_Crystals2

      Machine Learning to Predict Multicomponent Colloidal Crystals

      Ongoing
      There is a direct link between a material’s macroscopic properties and its microscopic structure, which makes rational bottom-up self-assembly a powerful tool for engineering properties of materials. In general, colloids are facile material building blocks whose shape, charge, and surface
      A line drawing of a woman's head styled like a classical carved bust

      METIS

      Ongoing
      A Metrology Exchange to Innovate in Semiconductors
      Conceptual Art of Gas Molecules Adsorbed in a Zeolite Adsorbent

      NIST Data Resources for Adsorption

      Ongoing
      NIST/ARPA-e Database of Novel and Emerging Adsorbent Materials A centralized resource for the scientific community to find and compare single- and multi-component adsorption isotherms reported in the literature. The database sorts data according to adsorbent material, adsorbate species
      Evolution of Flat-histogram Monte Carlo Simulation

      NIST Standard Reference Simulation Website

      Ongoing
      Molecular simulations, in particular Monte Carlo Molecular Simulation and Molecular Dynamics Simulation, are methods for computing the properties of some kind of system, for which the intermolecular interactions are specified via mathematical relationships derived from statistical mechanics. Since
      Fish on a ruler to measure length, about 47 cm from head to tail.

      Omics Technological Advances in Aquaculture

      Ongoing
      According to the NOAA Fisheries of the U.S. report, in 2020 U.S. seafood consumption was estimated at ~6B pounds (~2.7 x 109 kg). Of that, 85% is imported and U.S. exports have seen a significant decline. Globally, the U.S. ranked only 18th in aquaculture production (2020). NIST aims to enhance the
      Photo montage showing fill the airplane with fire-fighting foam, a spilled glass of wine on the tablecloth. Cleaning clothes and furniture from stains, Discarded Fast Food Wrappers Littered on Ground, wateproof jacket with water droplets on it. Jacket using the gore-tex technology.

      Per- and Polyfluoroalkyl Substances (PFAS)

      Ongoing
      Perfluorinated and polyfluorinated alkyl substances (PFAS) constitute a family of compounds that are distinguished by partial or complete fluorination of alkyl hydrocarbons. Dubbed “forever chemicals”, the unique chemistry of PFAS imparts a high level of stability, making the compounds resistant to
      Climate Science

      Prediction of Global Warming Potential

      Ongoing
      Goals Use ANN models to fit RF and .OH rate constant data k(.OH). Be able to predict RF, k(.OH), and GWP with reasonable accuracy using readily available information. Create a screening tool based on the ANNs.  Research Activities Improve the performance of rate constant prediction. Compare rate
      Nanoparticles labeled infographic. Microscopic element vector illustration.

      Reactivity of Nanoparticle Catalysts

      Ongoing
      Goals: Provide mechanisms for various prototypical electrocatalytic reactions on different metallic surfaces an nanoparticles. Validate the results of DFT calculations versus experimental data. Research Activities: Studying the methanol oxidation reaction on Pt and PtRu surfaces. Studying the effect
      word Thermodynamics on a puzzle pieces

      Solvation Thermodynamics

      Ongoing
      Solvation thermodynamics data are essential in the characterization and interpretation of any process carried out in the liquid phase. The data have application in the study of biochemical processes such as protein folding and protein-protein association in aqueous fluids and are useful as
      Schematic figure illustrating the principle of operation of a mass spectrometer, showing deflection of ions based on mass.

      Theoretical Mass Spectrometry

      Ongoing
      No Description Intended Impact Unknown compounds will be identified more reliably. Quality control for the NIST Mass Spectrometry Database will be enhanced. Goals Develop software tools for predicting microcanonical branching fractions automatically. This is currently too laborious and too technical
      Illustration of three models with low, medium and high granularity.

      Understanding Protein Solution Phase Behavior via Coarse-Grained Modeling

      Ongoing
      Intended Impact Because biological systems span a broad range of length and time scales, they cannot be studied effectively using conventional all-atom simulations. While hardware advances represent one route to improving the computational tractability of simulating biological systems, significant
      zif8_8UC

      Validation of Density Functional Theory for Materials

      Completed
      A variety of systems will be considered in this work: Pure and alloy solids will be studied using periodic DFT methods with three distinct crystal structures that are relevant to the widely-used CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) method. This study emphasizes the