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Since 1989 Molecular Knowledge Systems has been assisting customers:
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Design chemical products having better performance and lower
environmental impact
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Tailor property estimation techniques for their important
classes of chemicals
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Relate their product’s composition and molecular structure to
performance
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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.
Carbon Dioxide (CO2) Absorption Solvents
Solvent absorption is currently considered to be the best method for
removing CO2 from flue gases. The absorption solvent must balance high affinity
for CO2 with the ability to release CO2 under certain conditions. In
addition the solvent must be non-toxic, low cost, thermally and
chemically stable, safe and have a low environmental impact. In this
project we are developing models for candidate absorption solvents,
using group contribution techniques to computationally screen candidates,
and working with process simulators to evaluate performance.
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.
Enhanced Cooling Formulation
Refrigerated cold packs are used to comfort minor injuries and strains.
This project involved developing the chemical formulation for a cold pack
with enhanced thermal behavior. MKS computationally screened candidate
mixtures for satisfactory thermal properties and designed a series of
experiments for candidate evaluation.
Soil Adhesive and Consolidant
Soil consolidants are adhesive chemicals that impart structural integrity
to loose soils. Consolidants are used in construction, agriculture and even
archeology. MKS led the search for adhesive chemicals that adhere to
loose soil but produce very strong solid composites. This effort involved
the selection of adhesive chemicals and the recommendation of
experiments.
PCM Enhanced Heat Transfer Fluid
Microencapsulated Phase Change Materials (PCMs) have the potential to
reduce the construction cost and improve the efficiency of heat transfer
systems. In this project we identified several candidate PCMs that
were safe, nontoxic, and had appropriate melting points. We also
recommended several nucleating agents to prevent significant subcooling
of the candidate PCMs.
Environmentally Friendly Sonar Fill Fluid
Fill fluids are used in sonar towed arrays to provide high quality
performance, proper buoyancy and corrosion protection for electronic
components. Contact with current fluids caused skin irritation and
sensitization. In this project we designed a number of alternative
fluids having lower skin irritancy and satisfactory density, speed
of sound and water solubility.
Carnauba Wax Replacement
Carnauba wax’s high melting point and high hardness make it a common
component in many melt-castable explosive compositions. Concerns about
the lack of domestic sources prompted a search for alternatives. In
this project we used both a computational search and a broad survey
of commercial products to identify several candidates with satisfactory
melting points and solubility.
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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