Introduction
Research and Development in the chemical process industry is
largely supported by experimentation. The effectiveness of the
product development therefore depends on:
- Effective Experiment Planning
- Extracting Maximum Information from the Experimental Data to
guide the research
- Developing strategies for Objective Maximization.
- Enabling effective knowledge management from the process
Optience has recognized that many opportunities exist for
improving the effectiveness of this workflow, especially for
chemical reaction systems. Through our consulting engagements,
we have helped our clients to systematically reason through the
experimental data and develop strategies that maximize reaction
performance. The
REX Software guides the consulting process
by providing a unique analysis platform for reaction systems.
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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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