To develop and validate methods to estimate properties (thermochemical, transport, solution, and mechanical) through a balanced program of advanced computational modeling and state-of-the-art experiments. Computational methods are used to predict and manage material behavior, which is essential for material and product design.

• Identified R&D needs to predict thermo-physical properties of fluids
• Quantified the impacts and opportunities of better computational methods on manufacturing efficiency, speed of research, waste reduction, and energy efficiency
• Fostered R&D on molecular simulation
• Provided guidance for a new consortium that will develop more effective process models for systems of polymers with solvents

• Published Advanced Modeling Techniques for Physical Property Estimation (PDF 1.2 MB), developed with Oak Ridge National Laboratory and Stanford University.
  
  The final report analyzes impacts and suggests opportunities to reduce energy consumption, wastes, and costs by improving physical and chemical properties methods. It includes a broad survey of the potential areas of impact and highlighted 5 high-priority fields for future focus. The report also generated two models on how investing in basic research today will produce tremendous benefits quickly. One of these models is a mechanistic analogy between value flow through innovation and hydraulic flow through a series of reservoirs. Both of these models consider how $5 billion invested over more than five years will generate the following remarkable results in as little as 20 years:
  • 360,000+ new jobs
  • $10 billion capital investment
  • $60 billion per year of total technology value, equivalent to $120 billion net present value
  • More than 40% internal return rate per year
  The 3 valuable outputs from this job are:
  • Prioritization of material property R&D opportunities
  • Product profiles for commercialization
  • Methodology for forecasting economic consequences (Dow bucket model)
• Formed industrial consortium for Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT), which collaborates the best international experts in polymer/solvent systems. Participants include Vision2020 members Dow, Dupont, BASF, Nova, and Aspen Technology and former Vision2020 member DSM.
• Continuing support for DOE ITP's project: "Molecular Simulation for Chemical Industry" Sandia National Lab.
• Presented results of Industrial Fluid Properties Simulation Challenge at Annual AIChE meetings, November 2002 & 2004.
• Coordinated collaboration workshop at "Tenth International Conference on Properties & Phase Equilibria for Product & Process Design", Snowbird, UT, May 16-21, 2004.
• Hosted "Predicting the Thermophysical Properties of Fluids by Molecular Simulation" workshop at NIST, June 18-19, 2001.

Formulate collaboration teams with specific project proposals.

Associated Organizations

• ACS/Physical Chem Div., AIChE/DIPPR, AIChE/CoMSEF, NIST, Sandia National Lab, Oak Ridge National Lab, Stanford University, Rice University, University of Dortmund (Germany)

Industrial Participants

• Consortium on Complex Fluid Properties: BASF, Dow, DSM, DuPont, AspenTech
• ChemicalsPlus Impact Study: Dow, DuPont, BP, 3M
• Sandia Molecular Simulation Project: Air Products, BP, Dow, DuPont, Ford
• CoMSEF Industrial Fluid Properties Simulation Challenge: 3M, BP, Case Scientific, Dow, DuPont, Mitsubishi Chemical

Tyler Thompson
The Dow Chemical Company
(989) 636-0330
tbthompson@dow.com