The objective of the Materials Genome Initiative (MGI) is a new paradigm leading to a shortening of the time and cost needed to bring new materials to market. This new paradigm will be fostered through the creation of national infrastructure for materials data sharing and analysis that supports Integrated Computational Materials Engineering (ICME), an emerging multiscale paradigm for the integrated modeling of materials from the quantum or molecular level, upward in both length and time scale to the continuum scale represented by structural components. Many computational tools for different spatiotemporal scales are now well established, including electronic structure calculations, atomistic and coarse-grained molecular dynamics and Monte Carlo, phase-field methods, and continuum macroscopic approaches. This emerging "materials by design" paradigm places emphasis on combing these techniques with materials databases, genetic algorithms, machine learning/artificial intelligence techniques, data mining and high throughput methods for the development and design of new materials. Candidates with an interest and background in any of these areas are sought especially for the following programmatic areas of interest: (1) New tools to accelerate molecular dynamics modeling; (2) Development of new techniques for coarse-grained molecular modeling; (3) New modeling algorithms for scale coupling; (4) "Virtual" in silico experiments relating theory and experiment; (5) Design and development of property databases for soft materials or functional materials, especially polymers, coupled with data mining and machine learning algorithms; (6) Design and development of property databases using high-throughput calculations of soft materials structures and properties; (7) Application specific modeling using Genetic Algorithms for the identification of quantification structure property relationships (QSPRs) in soft and functional materials.

 

Reference

[1] WebFF: Force-field repository for organic and soft materials, https://mgi.nist.gov/webff-force-field-repository-organic-and-soft-materials

key words

Materials Genome Initiative; Computational Chemistry; Molecular Dynamics; Multiscale Modeling; Coarse-Grained Modeling; Database; Data Mining; Machine Learning; Artificial Intelligence; Genetic Algorithms; Soft Materials; Functional Materials; Polymers; Polymer Composites; Polymer Glasses

Citizenship:  Open to U.S. citizens

Level:  Open to Postdoctoral applicants