New tools, new materials

Computers have changed the way we develop advanced materials. They enable us to create models and simulations that test our theories before they go to the lab. This process:

• Speeds the identification of candidates for development
• Elicits input from multiple disciplines, often revealing unexpected synergies
• Grows more efficient as computers grow more powerful

Areas of interest

Our cross-disciplinary approach combines the efforts of chemists, physicists, engineers, mathematicians and computer scientists. We are uniquely qualified to engage in complex, multi-layered research.  

The following areas of inquiry are of special interest to us. Each requires a fundamental understanding of multidisciplinary processes:

• Changes that occur in the structure and properties of a material at extreme temperatures and pressures
• The ways reactive gases and solids interact
• The ways light and matter interact
• The ways a material changes as we:
  • Manipulate the size of its particles
  • Alter its shape and structure
  • Introduce impurities designed to alter its properties
• How and why nanoscale materials catalyze reactions on reactive surfaces
• The ways in which molecules, ions and solvents diffuse evenly throughout solids and surfaces
• How thermodynamic and kinetic processes originate at the level of the atom

Modeling Techniques

When creating a computer model, we try to replicate the experimental reality as closely as possible.

In complex chemical and physical processes, though, no universal model is effective for all length and timescales; the suitability of a particular theoretical model depends upon the area of investigation.
 
Consequently, we use multiple models and approaches:

• Density functional theory (DFT)
• First principles molecular dynamics (FPMD)
• 2D/3D Lagrangian and Eulerian finite element techniques for multigrain modeling and simulation in ductile and heterogeneous materials
• Arbitrary Lagrangian and Eulerian methods for mesoscale simulation
• Smooth particle hydrodynamics and discrete element modeling
• Classical force field simulations
• QM/MM methods for multi-scale modeling
• Perturbation theory and linear response theory.
• High-performance computing

Equipment

To achieve the research benefits of modeling and simulations, high-performance computers are required. ASL computers include:

IBM Cluster – e1350

• 64 compute nodes, with 2dual core Xeon Processors on each node (3.0 GHz, 4MB, L2 cache)
• 16 GB RAM per compute node
• 73 GB SAS Hard Drive (Scratch Space per node)
• 1.75 TB GPFS Shared Data Drive
• Infiniband® non-blocking 20 gbps switch
• Separate data storage and management node

SGI Altix – 4700

• 128 nodes, dual core 1.6 GHz Itanium2 Processors, 533 MHz, 8 MB Shared Memory (SMP)
• 4 GB RAM per node
• 730 GB Hard Drive

SGI Origin - 300

• 32 Nodes, 600 MHz 14K RISC, SMP
• 1 GB RAM per node
• 350 GB Hard Drive