Research Strategic Plan
Taking a Multiscale Approach

The "Engineered Systems" that CEBC develops consist of bench-scale, proof-of-concept reaction systems, which are developed in sufficient detail to allow CEBC's industrial partners to make informed business decisions about scaling up the technology. The technology elements of an engineered system may be viewed as

(a) the raw materials or feed,
(b) catalysts that transform the raw materials to desired products,
(c) solvent media or solid supports which provide an optimal environment for the catalyst to function effectively without loss, and
(d) the type of multiphase reactor with the proper hydrodynamics to facilitate the facile transformation of raw materials to desired product.

CEBC will develop and assemble the engineered system, beginning with its conception through industrial/academic interactions, using a "multiscale" approach. In this approach, the "engineered system" is designed from the start, taking into account the full range of length and time scales from the design of catalysts and catalytic reaction chemistry at the pico- and nanometer molecular level, to fluid dynamics/ transport, and reactor configuration on the multimeter scale. CEBC links these disparate length and time scales by fostering close interdisciplinary research collaborations among theoretical and computational specialists, engineers, chemists, and industrial partners (with experience in plant scale perspectives). While such an approach is being increasingly espoused in industry, it is largely unfamiliar to the traditionally trained engineer or scientist.

CEBC research areas span several orders of magnitude in length and time scales, requiring a concerted effort among engineers and scientists.

The multiscalar research expertise is organized in four Thrust Groups consisting of scientists and engineers. These four thrust groups,

collaborate among themselves and with industrial partners to systematically develop the technical elements of the engineered catalytic system for a given Testbed. Testbeds are classes of chemical reactions, or processes, that are important to industry and for which transformational technologies are sought by CEBC.

CEBC research is conducted within the selected Testbeds. Testbed projects aim at fulfilling the CEBC strategic plan and possess the following characteristics:

The identification and selection of Testbed Projects depends on the

Guided by industrial input, CEBC's strategic research plan requires collaboration among interdisciplinary Thrust Groups (TGs) to develop engineered catalytic systems.

The currently active CEBC testbeds are:

These research subjects were chosen through interactions with industrial representatives. Specific Testbed Projects will have clearly identified target deliverables of recognizable value. For example, oxidation catalysis will be an early testbed because of the magnitude of its use in many industries, age of its industrial processes, environmental challenges of existing processes and likelihood of success in developing alternative efficacious processes. Research is proceeding as crosscutting investigations of Testbed Projects that simultaneously draw on the contributions of all experts in the Thrust Groups that are appropriate to any given stage of research.
Under each Testbed, a specific example (or equivalently the Testbed Project) is chosen to develop the "engineered catalytic system". Each Testbed Project is composed of an array of carefully chosen sub-projects and housed in appropriate thrust groups. Many researchers participate in more than one TG, ensuring the essential coordinated research effort. This parallel mode of interaction considers the engineered system from "conception to technology transfer" and is clearly different from the conventional paradigm for process development, wherein the research at each scale is handled separately.

For a specific Testbed Project, research aimed at creating a new engineered catalytic system may be initiated at any point in the multiscale process and Thrust Group expertise of CEBC. Research may be initiated with either the design of new catalyst molecules or the deployment of known catalysts. Parallel fundamental studies would include the assessment of delivery systems (media, supports, etc.), followed by thorough performance and mechanistic investigations based on sound knowledge of the state-of-the-art. Then the application of engineering principles and methodologies will carry the innovations from the molecular level through the fluid dynamics considerations of lab scale reactors to the design and modeling of bench scale engineered systems. Throughout these developments, continuous feedback would accelerate the approach to optimization. In this way, CEBC will make available transformational catalytic process concepts for industries, including agriculture, fine and specialty chemicals, consumer products, petroleum and petrochemical processes, and pharmaceuticals.

CEBC research will lead to significant advances in catalysis science and reaction engineering. A powerful system for catalyst discovery, that takes into account such factors as the principles of green chemistry, mechanism-based molecular catalyst selection and design, benign media, and catalyst supports, will yield new and redesigned synthetic and biocatalysts. Traditional and advanced experimental measurements and complementary molecular, reaction and reactor models greatly expand the fundamental understanding of important chemical reaction systems. Near-term CEBC research will pioneer the application of dense phase CO2 in large-scale industrial chemicals processing. Novel multifunctional reactors that exploit the benign reaction media to integrate the reaction and product separation steps will be developed.