How we work

A typical project that comes to Optience is motivated by the desire to improve the performance of the reaction system. A chemist, while investigating a reaction route for synthesizing a target compound, recognizes that several undesired (and probably unknown) compounds are observed.

At this stage, the questions that arise are:

• How should the next experiments be designed?
• What is the most probable reaction mechanism?
• What is the potential of this chemistry to achieve an economically viable yield?

This is where Optience consulting services usually start. A typical project may involve the following steps by Optience:

Discovery Stage

Through discussions with the chemists, we first explore the universe of possible reaction mechanisms. We start with the available experimental data, and analyze the data trends to create the subset of probable reaction mechanisms. These reaction mechanisms are then quantitatively analyzed with the REX Software, through a process of kinetic parameter estimation. The model predictions and experimental data are then scrutinized to develop the most probable kinetic model.

Validation Stage

The kinetic model is then used to develop strategies to improve the reaction performance. This is accomplished with the REX software, in a step that we call virtual experimentation. These strategies are then validated with experiments to judge the mechanism and model fidelity. If the observations match with the results of the virtual experiments, we proceed to the optimization stage. Otherwise, we return to the discovery stage.

Optimization Stage

After the development of a satisfactory reaction model, we develop strategies to maximize the yield of the reaction model. Here again, we leverage the REX Software, which supports a rich quantitative environment for static and dynamic reactor optimization. In this stage, we identify the potential of this chemistry to achieve our objectives.

Our work is objective driven, in the sense that the modeling and analysis effort is not the goal, but simply a means to achieve the reaction performance objective. The depth of modeling therefore is guided by what is needed to meet the objectives.

In our consulting engagements, we present ourselves as a solution provider, with all the developed intellectual properties assigned to our customer. In every customer engagement, we take the utmost measures when it comes to the confidentiality of client data.

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Benefits

Optience has provided expertise in developing solutions for more than fifty projects in reaction analysis, in areas ranging from petrochemicals, polymers to pharmaceuticals. The resulting benefits can be classified in two areas:

• Productivity Benefits
  The productivity benefits come from increasing the effectiveness of the experimental program. Through simultaneous modeling and incremental experimentation we can extract maximum information, thus improving our understanding of the chemistry faster. By leveraging the REX Software, kinetic analysis and development of experimental strategies can be accomplished in a matter of hours or days, rather than weeks.
• Yield Improvements
  Our methodology allows us to evaluate the potential of the chemistry in terms of reaction yield performance. Our Reaction Optimization solutions have resulted in significant yield improvements, of up to ten percentage points for our customers.

A sampling of the chemistry areas that we have provided optimization solutions is listed below.

Petrochemicals: Reaction Analysis and Yield Optimization

• Partial Oxidation with mixed metal oxide catalysts
• Ammoxidation with mixed oxide catalysts
     - Explicit accounting for microkinetic surface reactions
• Beckmann Rearrangement reactions
• Esterification and Condensation reactions
• Hydroformylation reactions
• Dehydrogenation
• And others

Polymers: Molecular Weights and Property Optimization

• Polycondensation reactions in various polyesters
• Free radical polymerization

Pharmaceuticals and Fine Chemicals: Reaction Analysis and Yield Optimization

• Active Pharmaceutical Ingredients (API)
• Various Pharmaceutical Intermediates

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Technology Transfer

Optience believes that technology transfer is one of the best ways to sustain the benefits of our consulting engagements over time. This allows our customers to independently study new scenarios as they arise. We provide customers with the models that were developed as part of the consulting engagement. Reaction Analysis models usually tend to be very nonlinear differential algebraic systems, which are not always trivial to solve. This is where our customers leverage the technical expertise built into the REX Software.

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Knowledge Management

A key part in the research workflow is access to the state of the art technical information. Optience provides a knowledge management solution, where the reaction kinetics models that are developed through numerous projects in the corporation can be archived systematically in a reaction kinetics database. This database archives all analyzed reaction systems (irrespective of their economic viability) and acts as the knowledge store of the corporation. This database, which usually resides securely on the company intranet, can be connected to the REX Software, which provides tools for browsing these databases. When planning experiments, you may first search the database for similar chemistry, extract them, and perform virtual experiments in REX to guide the research plan.

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