Service & Consulting

Solvent screening

Do you need special solvents or solvent mixtures, entrainers or cosolvents, but you don’t have the time or know-how to find them on your own? We have the tools and many years of experience to find the best solvent for your purposes. Virtual solvent screening is one of the most frequent applications for COSMOtherm and can avoid time-consuming lab work.

Contract calculations

Apart from solvent screening we offer a variety of calculations as a service for you. The possible properties range from thermodynamic quantities such as activity coefficients or excess enthalpies, to life science data to quantum chemistry-based properties such as reaction energies. COSMO files can also be generated on a contract basis.

Properties

  • Solubility and activity coefficients
  • Cocrystal screening
  • Excess energies
  • Vapor pressures
  • Phase diagrams
  • pKa
  • Partitioning
  • Drug similarity
  • Many more

Computational chemistry consulting

Certain challenges in chemistry research are hard to tackle alone. An external view can often provide new insights and ideas. Profit from our many years of computational chemistry experience gained in a broad range of industrial applications.

Method development & customization

Our tools already provide many properties and features, but of course not all the needs a user might have can be anticipated. We offer customer specific modifications to our graphical user interfaces or workflows, and also the development of special purpose QSPRs or models.

Contact us for more information

Please inquire about our capabilities and services to find out if they meet your needs.

Contact us at:
info@cosmologic.de

A Real Case (A dedicated project website is available here)

 

Identifying ideal fluids for an automobile Rankine process

In this project COSMOlogic and the Zentrum für Energietechnik (ZET) acted as contractor to the German Research Association for Combustion Engines (FVV). The aim was to screen the known chemical space for suitable working fluids to efficiently recover waste heat by organic Rankine cycles (ORC). The main task was to assess millions of chemical compounds by predicting their physico-chemical properties and calculating the thermodynamic process efficiency.

The optimal organic working fluid should fulfill several criteria:

  • Suitable thermodynamic properties (e.g., vapor pressure, critical points)

  • Suitable regulatory properties (e.g., low global warming potential)

  • Good efficiency in the process (e.g., net power output)

Workflow of the high throughput screening for the optimal heat recovery working fluid.

An automatized workflow has been established:

  • The workflow started with 72 million structure entries, extracted from the publically available PubChem database (link)
  • Excluding unsuitable or reactive compounds and approximating the melting points with a COSMOquick cheminformatics analysis.
  • Quantum chemical calculations with TURBOMOLE for approx. 3 million structures and simulation of IR spectra for the assessment of the global warming potentials
  • Selecting thermodynamically suitable working fluids with COSMOtherm by predicting relevant properties such as vapor pressure curves, critical points, viscosities, thermal conductivities and environmental properties
  • Prediction of specific enthalpies, entropies, heat capacities and densities for all working points up to the critical point by combination of COSMO-RS and equations of state.
  • Thermodynamic process simulation for 3216 structures at the ZET by DetailSimORC.

Temperature/entropy diagram of the working fluid R-245fa (1,1,1,3,3-pentafluoropropane) up to the critial point, predicted by a successful combination of COSMO-RS theory and Equation of State

Excellent agreement between the RefProp database and COSMO-RS+Equations of State based thermodynamic values for all points in the ORC process simulation for n-hexane.