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Material Measurement Laboratory

Material Data Division

Projects/Programs

Displaying 26 - 30 of 30
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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