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Since
1989 Molecular Knowledge Systems has been assisting customers:
- Design
chemical products having better performance and lower environmental
impact
- Tailor
property estimation techniques for their important classes of
chemicals
- Relate
their product’s composition and molecular structure to its
performance
- Replace
hazardous solvents with safe solvents and solvent blends
- Formulate
mixtures having precisely tailored physical properties
- Identify
new applications for their existing chemical products
We
work as a member of your team contributing expertise in chemical product
design, molecular design, physical property estimation, and structure
property relationships. We give our customers a deeper, often molecular
level, understanding of their processes and products.
We
have worked on projects involving replacement refrigerants, liquid
lubricants, polymeric packaging, separation solvents, thickeners,
emulsifiers, emollients, and fuel additives. Although these projects
involve a broad range of chemical products we typically follow the same
steps for each project:
- Compile
relevant prior research focusing on thermodynamic, rheological,
environmental, and safety analyses of the process or product.
- Develop
detailed, quantitative constraints on physical properties and
molecular structure.
- Compile
or develop physical property estimation techniques tailored for the
specific chemicals being investigated.
- Use
these estimation techniques to computationally generate and test
millions of molecular structures or formulations searching for those
that satisfy our constraints.
- Assist
in the development of experimental procedures to evaluate these
initial candidates.
- Analyze
experimental results to improve constraints and estimation
techniques.
- Recommend
an updated set of candidates for experimental testing.
By using these steps
we provide a rapid, cost effective, and highly efficient search for
chemicals possessing the physical properties you need. The following
paragraphs summarize some of the projects in which we have used this
approach.
Methylene
Chloride Reaction Solvent Substitution
Methylene chloride’s low solubility in water, high solubility for many
organics, and inherent stability makes it a common reaction solvent in
the pharmaceutical and fine chemical industries. Concerns about health
effects and the tightening of regulations have lead many companies to
search for a replacement. In this project we identified a number of
alternative solvents and binary solvent mixtures. All of these solvents
were less regulated and had lower environmental impact.
Solubility
Additive for Mineral Oil
CFC
refrigerants contributed to the destruction of the Earth’s ozone layer
and have now been replaced with HFC refrigerants. Unfortunately many
older refrigeration systems used mineral oil as a compressor lubricant.
Mineral oil and the new HFC refrigerants are immiscible causing the
systems to clog and have poor heat transfer. Replacing the mineral oil
in older systems with new, HFC compatible lubricants would result in
billions of gallons of waste oil. In this project we designed a
“solubility additive” that increases the solubility of HFC
refrigerants in mineral oil. Experiments showed that using our additive
with mineral oil and an HFC refrigerant resulted in no performance
degradation, no clogging, and actually improved heat transfer.
Environmentally
Advantaged Aircraft Deicing/Anti-icing Fluids
Ice
and snow must be removed from aircraft before takeoff. Currently
ethylene or propylene glycol is heated to a high temperature and sprayed
onto the aircraft. Much of the applied fluids can find their way into
the environment where they have considerable impact. In this project we
used Synapse®, our chemical product design software package,
to design a new generation of deicing fluids having improved performance
and improved biodegradation rates. The novelty of these new fluids
enabled our customer to apply for a patent.
Solvent
Substitute to Strip Semiconductor Wafers
Semiconductor
wafers must be thoroughly cleaned to ensure defect-free manufacture.
Unfortunately many of the solvents used to remove photo resists and
inorganic particles have large environmental impacts and safety
concerns. In this project we identified a number of solvent replacements
and binary solvent mixtures that performed as well as the currently used
solvents while having a much lower environmental impact.
Physical
Property Estimation
Our
customer wanted to simulate a process involving several phosphorus
containing chemicals. Unfortunately their process simulator did not have
any applicable estimation techniques. We searched the open literature
and compiled applicable data and estimation techniques. We then extended
these techniques and provided our customer with a tailored Cranium®
knowledge base capable of estimating the properties of many phosphorus
containing chemicals. Cranium®, our physical property
estimation software, can export these estimates to their process
simulator.
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