Molecular Knowledge Systems, Inc

Description

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.

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