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Polymer Solvation with COSMO-RS

Periodic Reporting for period 1 - PolySolv (Polymer Solvation with COSMO-RS)

Reporting period: 2017-09-01 to 2018-08-31

Modelling is a proven powerful tool in materials research, providing key information for the design of new materials and materials processes. It is hard to overstate the importance of the design of chemical, biochemical, and environmental systems. It requires a reliable knowledge of thermodynamic properties of real mixtures, but the literature data are limited and experimental determination is expensive, time consuming or simply impossible. Theoretical approaches for the estimation of the real behavior of mixtures have therefore emerged as an invaluable tool in solvation chemistry. SCM’s COSMO-RS implementation is one of such approaches, and the company is encountering increasing demand for it. The COnductor-like Screening MOdel for Realistic Solvation, COSMO-RS, is a particularly powerful continuum solvation model. Its basic idea is to compute the chemical potential in solution via fast statistical thermodynamics of interacting molecular surface segments that are derived from quantum chemical calculations in a continuum solvation model. COSMO-RS is able to predict thermodynamic properties in solutions in an efficient and general way. However, material researchers are increasingly interested in modeling solvation in systems with large molecules (namely, polymers), which was outside the capabilities of our COSMO-RS module implementation. This provides a business opportunity for methodological developments that would make possible running such simulations. We therefore aimed to extend COSMO-RS to allow modeling of polymer solvation, by means of a combination of several possible methods.
The first task in the project consisted in assessing the available extension schemes, choosing the most suitable ones. These proved to be based on Group Contribution (GC) methods (which are methods for estimating molecular properties from a function of the elements it contains as well as their local connectivity), Hansen Solubility Parameters (HSP, which are a common comparison and design tool for polymers in an industrial setting), and the construction of a database of monomeric subunits that occur in common polymers, for polymer design. These extensions were subsequently implemented into COSMO-RS and, after validation and benchmarking tests, as well as gathering and incorporating feedback from early users, the final version was released commercially in September 2018, as part of SCM’s Amsterdam Modeling Suite.
The main objective behind the project was to extend the market for SCM’s COSMO-RS implementation, further driving the growth of the company. That was to be achieved with specific improvements to COSMO-RS in response to market demand: materials modellers (in particular industrial ones) are increasingly interested in modeling solvation in systems with large molecules (namely, polymers), which was outside the capabilities of our implementation, and PolySolv has delivered that: the improvements implemented during the project have allowed SCM to commercialize a fast and user-friendly module for the modeling of polymer solvation. Such developments are of great relevance for solvation modellers, in a sector with solid growth. The global polymer industry is huge and growing at an estimated Compound Annual Growth Rate (CAGR) of 3.9% over 2015-2020. The demand for polymer products is driven by growth in end-use markets, such as packaging, infrastructure, telecommunication, adhesive and coating technology, chromatography, membrane separation, and drug development. Polymers are continuously substituting metals, glass, paper, and other traditional materials in various applications due to its light weight, strength, low cost and design flexibility. Increasing applications of engineered plastics in various fields, such as construction, automotive, and industrial manufacturing equipment to mechanical engineering are expected to drive this market.
Surface charges used to generate the sigma profile for large polymer chains, using monomers.
Accurate results: experimental vs predicted activities for a number of polymer/solvent systems.