Computational Design of Sophisticated Materials with Innovative Functions and Energetic Efficiency
Abstract
Nature provides many examples for creating new materials with advanced functions, andit is source of inspiration for generating a fundamentally game-changing force that drives thedevelopment of broad Engineering, Industrial and Defense areas. Developments innanotechnology, characterization, additive manufacturing, synthetic procedures andsupercomputing, now provide arguably the best opportunity in history to develop materials bydesign, making critical advances for our Nation~s scientific and technological leadership.Innovative materials with sophisticated structures and chemical composition can be produced withmultiple material functions according to specific de novo design. Our vision is to establish a newhigh-performance computer to engineer new materials from the molecular scale with realistic apriori design constraints. This paradigm connects theoretical design at the atomic level, modelingof materials at the nano-meso-micro-scale, and additive manufacturing, synthesis and processengineering at the macroscale. This approach will be applied to design composites, nanomaterials,and even engineering materials like asphalt and concrete. Such complexity requires a highthroughput computing power, which will enable tens of thousands of simulations simultaneously,testing the effect of building blocks and design variables, and modeling supramolecularaggregation, clustering, self-assembly, hydration. Thereafter, by incorporating the constraints inreality, we can provide the most feasible and efficient way to design materials for multiplefunctions including lightweight protection, wound healing, thermal conservation and battle fieldplanning. The proposed work will connect multiple existing DoD grants that are largely focused oncomputational methods. If funded, this grant will significantly enhance our computationalcapability, integrated with our capability for material synthesis and manufacturing. This abstractis publically releasable and we are committed to work closely with researchers at DoD labs such asONRL, and elsewhere, involving our materiomics approach in our education to foster the successof students and Defense professionals in innovation and entrepreneurship in this domain.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Mar 03, 2017
- Source ID
- N000141712320
Entities
People
- Markus J. Buehler
Organizations
- Massachusetts Institute of Technology
- Office of Naval Research
- United States Navy