Skip to main content

Polymer Solvation with COSMO-RS

Objective

SCM is a scientific software company with a track record of over two decades of translating scientific advances into commercial success. The company’s strength has traditionally lied in electronic structure methods, its flagship product being the well-known ADF package. In recent years SCM has been broadening its scope to add approximate, faster methods. One of such methods is the COnductor-like Screening MOdel for Realistic Solvation, COSMO-RS, a powerful continuum solvation model.
COSMO-RS is able to predict thermodynamic properties in solutions in an efficient and general way, and has proven to be one of the modules with the fastest-growing demand within SCM’s portfolio – the company’s revenues from COSMO-RS have increased almost 130% over the last two years. COSMO-RS is therefore a key component of SCM’s growth strategy.
However, our COSMO-RS implementation has one important limitation, as it cannot deal with molecular models above a certain size. And the ability to predict thermodynamic properties in larger molecules, and in particular polymers, is of great relevance in many areas (e.g. food packaging, coating technology, membrane separation and drug development). SCM therefore plans to extend its COSMO-RS implementation to allow for molecular models of any size, in order to increase our market share in the field of polymer chemistry.
There are several possible routes to accomplish that (such as fragment-based methods or equations of state (EOS) approaches) but they all require a level of expertise in thermodynamics and continuum models currently lacking within SCM. This is highly specialized work, which falls outside SCM’s strengths in electronic structure methods, and the company needs to recruit skills combining expertise in continuum solvation models as well as modern software development techniques.
Such developments would extend the market for SCM’s COSMO-RS implementation, allowing the company to tap into the huge market of polymer chemistry.

Field of science

  • /social sciences/economics and business/business and management/commerce
  • /natural sciences/computer and information sciences/software/software development
  • /engineering and technology/materials engineering/coating and films
  • /natural sciences/physical sciences/thermodynamics
  • /natural sciences/computer and information sciences/software
  • /natural sciences/chemical sciences/polymer science
  • /engineering and technology/other engineering and technologies/food and beverages/food packaging

Call for proposal

H2020-INNOSUP-02-2016
See other projects for this call

Funding Scheme

CSA - Coordination and support action

Coordinator

SOFTWARE FOR CHEMISTRY & MATERIALS BV
Address
De Boelelaan 1083
1081 HV Amsterdam
Netherlands
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
EU contribution
€ 105 000