Catalysis and Reaction Engineering

Southwest Research Institute (SwRI) enhances the performance of catalysts and formulates new catalysts to improve production processes for the chemical and petro-chemical industries. Scientists also address the needs of manufacturers and users of emissions control catalysts. The SwRI staff performs catalysis research and development using its expertise in molecular-based modeling studies, catalytic reaction chemistry, pilot-scale processing, and process modeling.

SwRI conducts bench- and pilot-scale studies in state-of-the-art catalyst laboratories with advanced instrumentation. The Institute also does computational process modeling and molecular simulations of catalytic processes.

Because SwRI neither manufactures nor endorses industrial products, all investigations are impartial. Client confidentiality is also protected. With 10 technical divisions and hundreds of fully equipped laboratories, SwRI uses a multidisciplinary approach to solve problems for major industries and small businesses.

Molecular-Based Modeling

Using its expertise in molecular-based modeling, SwRI studies the sorption, diffusion, selectivity, and energetics of molecules in zeolites and on surfaces. Modeling is a useful screening tool for experimental studies. SwRI capabilities in this field include:

• State-of-the-art modeling using software from Molecular Simulations, Inc.
• Interatomic potentials applicable to a wide range of organic molecules and inorganic materials
• Computational techniques, such as energy minimization, molecular dynamics, and Monte Carlo simulation

The interaction of organic molecules with zeolites, such as m-xylene with ZSM-5, are studied using advanced computational facilities at SwRI.

Catalytic Reaction Chemistry

SwRI chemists develop a variety of catalysts and optimize catalytic activity. Bench-scale catalytic reactions are routinely performed under high temperatures and pressures. The staff also detects different chemical species during the catalysis process and studies their interactions with catalyst surfaces. Capabilities in catalytic reaction chemistry include:

• Expertise with a variety of catalytic processes, such as oxidation, hydrogenation, hydrodesulfurization (HDS), hydrodenitrogenation (HDN), and polymerization
• Zeolite synthesis, characterization, and activity studies
• Development of organometallic complexes as catalysts
• Proficiency with Fourier transform infrared and Auger electron spectroscopy, X-ray diffraction, and scanning electron and atomic force microscopy

SwRI laboratory investigations use up to 50-liter batch distillation units for a variety of organic liquids. Inorganic and organometallic materials are synthesized and tested as catalysts for various chemical processes.

Pilot-Scale Processing

SwRI uses a packed-bed pilot plant to accurately simulate industrial conditions for hydrogenation, hydrocracking, and reforming. A supercritical processing pilot plant is also available. SwRI offers:

• Batch distillation, continuous fractionation, and wiped film evaporation
• Preparative scale column chromatography
• Evaluation-scale samples
• Custom pilot-scale experiments and pilot plant fabrication

In the pilot plant, the packed-bed eight-liter main and guard-bed reactors parallel a one-liter reactor used for scoping experiments, parametric studies, or trial runs. The size of the packed beds and the availability of gas recycle facilitates realistic simulations of industrial conditions at SwRI.

Process Modeling

The results of process modeling for new process proof-of-concept, unit operation selection, debottlenecking, or process improvement can be immediately tested in SwRI pilot plants. The tests use catalysts made at SwRI or use commercial catalysts under conditions prescribed by a process licensor. Process modeling calculations are made in real time to optimize catalyst conditions for particular feeds or conditions of new or existing equipment. The staff:

• Assists with unit operation selection (choice of best technology)
• Formulates process flow diagrams
• Computes mass and energy balance
• Simulates processes
• Determines economics and optimization

The highly flexible pilot plant for processing studies has a trio of fixed-bed reactors for various configurations. All the associated services, including feed delivery, product separation, and gas conditioning, are computer automated and controlled with full data archiving and display capabilities.

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