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.
