PolySolv | Polymer Solvation with COSMO-RS

Summary
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.
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More information & hyperlinks
Web resources: https://cordis.europa.eu/project/id/739784
Start date: 01-09-2017
End date: 31-08-2018
Total budget - Public funding: 105 000,00 Euro - 105 000,00 Euro
Cordis data

Original description

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.

Status

CLOSED

Call topic

INNOSUP-02-2016

Update Date

27-10-2022
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Horizon 2020
H2020-EU.2. INDUSTRIAL LEADERSHIP
H2020-EU.2.3. INDUSTRIAL LEADERSHIP - Innovation In SMEs
H2020-EU.2.3.2. Specific support
H2020-EU.2.3.2.2. Enhancing the innovation capacity of SMEs
H2020-INNOSUP-02-2016
INNOSUP-02-2016