Applications of Compular Lab

Our web application, Compular Lab, makes accurate simulations of liquid electrolytes simple. Here we have collected an overview of our users’ main applications of Compular Lab.

We are also continuously expanding the capabilities of our software. Curious about what is in the pipeline or interested in participating in a development project? We have gathered some projects ideas here.

Optimise liquid electrolytes

Compular Lab makes the power of molecular dynamics for electrolyte modelling available to all professionals in battery R&D, regardless of previous experience with atomistic modelling. With just a few clicks, the web application allows prediction of the following properties of liquid electrolytes:

  • Ionic conductivity
  • Self-diffusivities and salt diffusivity
  • Transference number
  • Thermodynamic factor
  • Density
  • Viscosity
  • Partial and molar conductivities
  • Electrical mobility
  • Solvation and coordination numbers
  • HOMO–LUMO levels for each component

The analysis of the simulation results is powered by Compular’s patented methodology, and also provides a wealth of information about the structures that emerge in the simulations, such as the solvation dynamics of Li+ ions. This opens the possibility to better understand electrolytes, to compare different compositions, and to eventually screen for the optimal one.

Screen solvents, salts and additives

Compular Lab makes it easy to screen solvents, salts and additives with respect to both electrochemical stability and their impact on transport in the electrolyte. Adding your own molecules only requires a SMILES string and a name; Compular Lab handles the rest. You can use your molecules in MD simulations, and soon also directly compute redox potentials.

Feed cell models with first-principles data

Many parameters needed for the pseudo-2D (P2D) and Doyle-Fuller-Newman (DFN) models are often not available, and hard and expensive to measure. With Compular Lab you can enhance the P2D/DFN cell models by incorporating detailed electrolyte properties calculated from molecular simulations and modifying related parameters to reflect material-specific behaviours and improve performance predictions. Specifically, Compular Lab predicts ionic conductivity, salt diffusivity, cation transference number and thermodynamic factor, which yields a full characterization of transport in the electrolyte. You can thereby run simulations to analyse the impact of these properties on battery efficiency, capacity retention, thermal behaviour, etc.

Unlike in experiment, it is straight-forward to generate transport properties as a function of both ion concentration and temperature. You can then construct accurate and detailed cell models also in systems that exhibit large concentration and temperature gradients (and thereby spatially varying transport properties).

Our tools can also help you predict open-circuit potentials of novel active materials.

Interested?

If one of the solutions resonates with you, please reach out by email at and let us know which one aligns with your goals.

Didn’t find what you’re looking for?

If none of the topics align with  your current interests and needs, we are always open to exploring new ideas and tackling unique challenges. Book a meeting or email us at to discuss your specific needs.