We help our customers design better chemical products

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 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.

Our product methodology is described in the section to the right. The following paragraphs summarize some of the projects in which we have used this methodology.

Typical Project Methodology

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.


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.
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.
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.
Synthetic Blood Substitutes
Blood substitutes have the potential for eliminating the need to collect and store human blood. Being chemically based, they could be produced in large quantities and be inherently free of disease. Substitutes must have high oxygen solubility, be compatible with the human body, and be more easily stored than human blood. Emulsions containing highly fluorinated chemicals are currently the most promising class of blood substitutes. Although these substitutes have promising performance, their main deficiency is limited shelf life due to emulsion instability. In this project we recommended several chemical methods to improve emulsion stability including density matching and modifying the viscosity of the emulsion to slow coalescence.
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.
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.