Today’s chemical products must not only possess superior performance but also low toxicity and environmental compatibility, while being safe and highly innovative. Satisfying all these often conflicting constraints is a challenge for product designers. Synapse is a software tool which greatly assists in the design of better chemical products.

Synapse is an advanced chemical product design software tool giving you a radically new approach for designing molecules and formulations that possess desired physical properties. You first enter constraints, such as the need to form an azeotrope with water, minimum solubility limits, maximum volatility and minimum flash point. Synapse then generates thousands of candidate molecules computationally assembling each candidate’s molecular structure atom by atom. Mixture formulations are similarly generated by choosing from hundreds of possible components and enumerating thousands of compositions. Synapse finally estimates the physical properties of each of these candidates and evaluates each design constraint identifying those candidates which satisfy all design constraints.

Synapse has been used to design many chemical products including new solvents, aircraft deicing fluids, novel heat transfer fluids, jet fuel additives and improved rocket fuels.

Chemical Product Design

Synapse helps with the tasks needed to design improved chemical products:

  • Developing detailed, quantitative constraints on physical properties and molecular structure
  • Compiling or developing physical property estimation techniques tailored for the specific chemicals being investigated
  • Computationally generating and testing thousands of molecular structures or mixture formulations identifying those that satisfy your design constraints
Graphical Design

Synapse’s graphical design capabilities gives you manual control over the search for new chemical products. To design new chemicals you to simply draw candidate molecular structures. To design new mixtures you simply enter components and compositions. Synapse then estimates required physical properties, evaluates design constraints and presents the results graphically. Using Synapse’s graphical design you can investigate the effect of changing your current product’s structure or composition, identify conflicting design constraints and discover relationships between molecular structure and physical properties.

Combinatorial Design

Synapse’s combinatorial design capabilities enable you to automatically search through thousands of candidate products to find those that satisfy design constraints. Synapse generates thousands of candidate chemicals by assembling each candidate’s molecular structure atom by atom. Synapse generates thousands of novel mixture formulations by combining hundreds of components and compositions.

Physical Property Estimation

Synapse contains hundreds of physical property estimation techniques. To estimate a chemical’s or mixture’s physical property, Synapse begins by collecting all applicable estimation techniques. Synapse then analyzes these techniques finding the one which is most appropriate for your entered compound. If Synapse requires other properties to perform the estimation it automatically repeats the previous steps to estimate the required property. Using a C-like language you can enter your own estimation techniques and thus tailor Synapse to your specific chemical product design needs.

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(click on any figure to enlarge)
In a Graphical Structure Design you first specify the atoms and bonds you will use to assembly candidate molecular structures. You then specify the physical property design constraints your candidate must satisfy. As you draw your candidate’s structure, Synapse evaluates each design constraint and graphically displays the results.
Combinatorial designs automatically search through thousands of candidate structures and compositions.
The results of evaluating each design constraint is presented graphically.