This Small Business Innovation Research (SBIR) Phase I project will demonstrate the feasibility of integrating molecular modeling with chemical process simulation in order to provide a mainstream tool for chemical process development and molecular design of custom compounds. Discontinuous molecular dynamics (DMD) simulation is combined with thermodynamic perturbation theory (TPT) to provide a basis for highly leveraged computational effort in all aspects of molecular modeling. Demonstrations would include applications for thiophenes, phosphates, and octanol/water partitioning. Extrapolations to polymers would involve characterizing PRISM parameters based on molecular simulations of oligomers.
Molecular modeling represents the future of chemical product design, but its present isolation from process design creates substantial obstacles to its use as a mainstream tool for the majority of chemical engineers. The resulting product will be an option within a suite of Process Models. With this option, engineers will be able to draw the chemical structure of a newly conceived product, estimate its properties from DMD/TPT simulation, and economically evaluate the chemical process design within 24 hours. This capability will reduce dramatically the time from conception to production of new compounds and materials.
