SAFT conference draws international attention

Engineers and scientists from 10 countries gathered at Duncan Hall in May to discuss applications for SAFT, a computational chemistry program pioneered by Rice chemical engineer Walter Chapman.

Event shines spotlight on Rice professor’s computational chemistry breakthrough

Computational chemistry and its ability to efficiently design molecules for specific applications and materials was the draw of a recent international conference at Rice University.

More than 75 engineers and scientists from 10 countries in Europe, the Americas and Asia representing industry, academia and government converged on Rice’s Duncan Hall in May for a three-day conference and workshop to explore one such computational model, the well-established Statistical Associating Fluid Theory (SAFT).

SAFT was developed by Rice’s Walter Chapman, the William W. Akers Professor in Chemical Engineering and associate dean for energy research, and has been extended by Chapman and many academic and industry groups over the past 25 years. The SAFT 2015 Conference at Rice was the fifth such event and the first to be held in the United States.

“People touch — and are touched by — engineered materials throughout the day,” Chapman said. “The fingerprint-resistant coatings on their smartphones, the rain-repellent surface of their windshields and even the worm-like micelles in their conditioning shampoos are designed and optimized primarily by trial and error.”

Participants in the SAFT Conference gather at a poster exhibition in Duncan Hall during the May event at Rice. From left: Costas Bokis of ExxonMobil, Georgios Kontogeorgis of the Technical University of Denmark and Maria Pollard of The Dow Chemical Co.

He said SAFT and its cousins represent a better way to develop materials. “SAFT helps us understand how compatible materials behave, which helps engineers put together new products,” Chapman said. “Molecules are made of different functional groups and the material properties depend on how these groups are put together. The SAFT approach provides scientists and engineers with a tool to predict the relationship between structure and function.”

Upon its introduction, SAFT proved immediately useful to the oil, gas and polymer industries, he said. More recent applications include sensor development and biotechnology uses including the characterization of lipid bilayers and the partitioning of bioactive compounds.

Conference presenters revealed new applications for drug delivery, biochemical sensors and process design where the SAFT approach is used to design molecules (for example, solvents) to maximize profitability while minimizing environmental impact. Chapman said one presenter noted a half-dozen polymer plants have been enabled by SAFT and numerous software packages promote their inclusion of the SAFT algorithm.

“SAFT is the premier equation of state used in the energy, petrochemical and performance polymers industries and in academia by both engineers and condensed matter physicists. They use it to predict phase behavior, self-assembly and interfacial properties for associating fluids to polymers,” he said.

The impact on academia is easy to see, he said. The original SAFT publications are the highest-cited papers in in their respective journals: Industrial and Engineering Chemistry Research (1,230 citations) and Fluid Phase Equilibria (778 citations). Among the top-10 papers cited in the first journal are two others that describe derivatives of SAFT. More than a dozen full professors across the world are credited with major contributions linked to SAFT, Chapman said.

Chapman and his coauthors of the original article — Keith Gubbins of North Carolina State University; George Jackson of Imperial College, London; and Maciej Radosz of the University of Wyoming — spoke at the conference. Chapman’s 1988 doctoral thesis at Cornell University, with Gubbins as his adviser, was the genesis of the article.

He said the event set a high bar for future SAFT events. “Attendees left with an incredibly positive view of Rice,” Chapman said. “Organizers of the 2017 (Technical University of Berlin) and the 2020 (Imperial College, London) SAFT conferences said they will have a difficult time matching the atmosphere and technical excellence of SAFT 2015.”