RAPID Reaction Software Ecosystem

Intensified processes are spatially and/or temporally coupled systems need new modeling tools that go beyond systems analysis, and integrate reactor models with molecular scale models of chemical reactions. Current software at the quantum scale (density functional theory (DFT)) and the reactor scale (e.g., CFD) are widespread. In contrast, kinetics codes, especially for heterogeneous catalysis are at the proof-of-concept level due to outstanding technical barriers.

Investigators

Dion Vlachos
Allan and Myra Ferguson Professor of Chemical and Biomolecular Engineering

Date approved

January 01, 2018
Current TRL
3

Optimization Modeling for Advanced Syngas to Olefins Reactive Systems

Advanced reactor designs with multiple catalysts are game-changers for process intensification. These reactors transform large, complex processes with multiple reactors to one-shot reactors, where complex reaction mechanisms can be exploited within a single unit. Such designs lead to layered and mixed catalyst beds that overcome equilibrium limitations, manage heat effects and improve product selectivity.

Investigators

Lorenz T. Biegler
Professor of Chemical Engineering

Partner Organizations

Carnegie Mellon University Dow

Date approved

January 01, 2018
Current TRL
5

Synopsis – Synthesis of Operable Process Intensification

This proposal looks to achieve the aggressive goal of discovering potential MCPI process configurations that are both safe and operable based on using existing modeling approaches. The team will link together and expand upon existing modeling tools that are in various stages of development to create an environment that can define potential MCPI solutions without needing to define potential process schemes. This approach to process synthesis is high risk, but could create unanticipated and highly valuable solutions.

Investigators

Stratos Pistikopoulos
Interim Co-Director & Deputy Director, TEES Distinguished Research Professor

Date approved

January 01, 2018
Current TRL
3

Modular Mechanical Vapor Compression-Membrane Distillation (MVC-MD) for Treatment of High TDS Produced Water

This projects aims to integrate mechanical vapor compression with membrane distillation (MVC-MD) to intensify the treatment of produced water resulted from hydraulic fracturing of shale oil and gas. In particular, MD is interesting because it offers a viable pathway to treat concentrated brine streams with high salinity brines, and it has the potential to be utilized for near-zero liquid discharge. However, MD in its current state is handicapped by significant energy intensity due to loss of heat of evaporation, and scaling (fouling).

Investigators

Mahdi Malmali
Assistant professor of Chemical Engineering

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