Parameterisation Engine | Automated model creation
04 Apr 2018
Yes
-  

 

 

The Parameterisation Engine is an automated workflow that optimises force-field parameters given target experimental or simulation data, enabling accurate representation of the real world.​​

Yes

​​​​​​​​

 
Abstract complex technology concept-dreamstime_xxl-Cednik_23378849 (950x1900).jpg

For robust modelling and accurate results – we need high quality models, however parameterising even simple models like Dissipative Particle Dynamics (DPD) is a difficult and time consuming task that must be done at the outset of any simulation project.

We have a developed a range of tools and approaches for generating industry-quality bespoke parameter sets for DPD simulations. These can be based on experimental data or on first principle calculations using Density Functional Theory. Parameter sets can be optimised using either a Force-balance method, or Bayesian optimisation.

Our MEAMfit tool is available for organisations under a commercial license. Use of the entire tool set is available through our Platform as a Service offering. We​ can also generate bespoke parameter sets for your organisation as part of a collaborative R&D project​.

​​Applications

Suitable for parameterising a wide range of industry products including:

  • Personal and home care products; creams and gels
  • Lubricants
  • Fuels incl. additives
  • Polymer melts and waxes​

Benefits

Cost reduction through improved simulation accuracy.​

Publications

“Dissipative Particle Dynamics: Systematic Parameterization using water-octanol partition coefficients”, R. L. Anderson, D. J. Bray, A. S. Ferrante, M. G. Noro, I. P. Stott, P.B. Warren, The Journal of Chemical Physics 147, 094503 (2017) https://doi.org/10.1063/1.4992111




For more information on the Parameterisation Engine – contact us.



Contact: