Projects/Programs

Displaying 1 - 14 of 14

Advanced Materials: X-ray Science for Standards and Analysis

Ongoing

Projects: Theoretical Calculations of Near-Edge X-ray Spectra Microcalorimeter X-ray Detector X-ray Spectroscopy and Electronic Structure of Solids X-ray Methods for Chemical Imaging at Micro to Mesoscales

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

Far-infrared Spectroscopy of Biomolecules (Archived)

Completed

We employ novel complimentary measurement and theoretical techniques to explore the low frequency intramolecular dynamics of model biological molecules including amino acids, short peptides with constrained structures, proteins with well-defined tertiary structures and DNAs. Our current efforts

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

Ab initio theoretical modeling for predicting structure and properties in advanced materials

Ongoing

Project activities include: Electronic structure of semiconductor-oxide interfaces. Thermodynamics of flexible microporous materials for gas storage Gas adsorption in microporous materials Analysis of topological materials, including magnetic topological insulators High-throughput screening of

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

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

Macromolecular Architectures

Ongoing

This project’s purpose is to synthesize and characterize model thermoplastics, thermoplastic elastomers (TPE), and mixed resins with systematic variation of polymer sequence, chemistry, and architectures to generate libraries of quantitative structure-property relationships validated by multiple

Measuring Intermolecular Interactions with Electro-Acoustic Spectroscopy

Ongoing

We have a number of opportunities to collaborate with us. See below for details. What does this project aim to do for the chemical industry? Many industrial processes depend on the intermolecular environment- the solvents and ions that surround a molecule. These interactions impact separations

NCNR DAC and CCUS efforts

Ongoing

Objectives To advance US competitiveness in Direct Air Capture (DAC) and Carbon Capture, Usage, and Sequestration (CCUS) Use advanced neutron scattering techniques to understand the adsorption process for the most promising materials for adsorption-based carbon capture and provide avenues to

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

Standards Development to Ensure Reliable Breath Analysis in the Field

Ongoing

Numerous volatile organic compounds (VOCs) have been identified in human breath. These compounds can be produced by the body or by organisms in the body (e.g., bacteria or viruses) and provide a non-invasive window into human health. Inexpensive point-of-care devices are being developed to diagnose

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

Understanding Confined Fluids using Theory, Simulation, and Data-Driven Methods

Ongoing

The most promising materials for capturing CO 2 (or other greenhouse gases like CH 4 ) from air or flue gas possess a large internal surface area per unit mass because they are composed of pores with diameters in the range of tens-to-hundreds of nanometers. Collectively referred to as mass

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----Office of Reference Materials - HQ
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---Office of Data and Informatics
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----Data Services Group
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---Biosystems and Biomaterials Division
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----Cellular Engineering Group
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----Complex Microbial Systems Group
----Cell Systems Science Group
----Biosystems and Biomaterials Division - HQ
---Chemical Sciences Division
----Biochemical and Exposure Science Group
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----Optical Measurements Group
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----Gas Sensing Metrology Group
----Inorganic Chemical Metrology Group
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----Chemical Sciences Division - HQ
----Marine Biochemical Sciences Group
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---Biomolecular Measurement Division
----Biomolecular Structure and Function Group
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----Bioprocess Measurements Group
----Bioanalytical Science Group
----Biomolecular Measurement Division - HQ
----Applied Genetics Group
---Applied Chemicals and Materials Division
----Applied Chemicals and Materials Division - HQ
----Thermodynamics Research Center Group
----Thermophysical Properties of Fluids Group
----Nanoscale Reliability Group
----Fluid Characterization Group
----Fatigue and Fracture Group
---Materials Science and Engineering Division
----Thermodynamics and Kinetics Group
----Polymers Processing Group
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----Polymers and Complex Fluids Group
----Materials Science and Engineering Division - HQ
----Functional Polymers Group
----Functional Nanostructured Materials Group
---Materials Measurement Science Division
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----Nanomechanical Properties Group
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----Materials Measurement Science Division - HQ
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--Physical Measurement Laboratory
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----Dosimetry Group
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---Applied Physics Division
----Advanced Microwave Photonics Group
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----Applied Physics - HQ
----Faint Photonics Group
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----Molecular and Bio-Photonics Group
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----Sources and Detectors Group
---Quantum Measurement Division
----Quantum Optics Group
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----Quantum Measurement - HQ
----Laser Cooling and Trapping Group
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---Quantum Sensors Division
----Device Fabrication Group
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---Nanoscale Device Characterization Division
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--Office of Advanced Manufacturing
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