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Material Measurement Laboratory / Material Data Division

Theory, Modeling, and Simulation Group

Projects/Programs

Displaying 1 - 14 of 14
Axial Diffusion in Pores is controlled by Local Density

Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids

Ongoing
The dynamic properties of bulk fluids remain a challenge to predict. Predicting the dynamic properties of confined fluids represents a greater scientific and engineering challenge. Developing simple heuristics or even robust correlations will be helpful in developing and understanding technologies...
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...
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...
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...
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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...
Figure with data points and lines, with the x axis labeled “unreliability” and the y axis labeled “error”.

Virtual Measurements

Ongoing
Intended Impact When engineering data, such as for reactive-chemical hazards, are obtained using quantum chemistry, the lack of associated uncertainties means that the reliability of the data is poorly known. Safety thus requires a skeptical view, often leading to expensive over-design. Objective...
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