From the QuantistryLab Community: Predicting the Properties of Complex Formulations with Multiscale Simulations

The interaction of the lubricant components with metallic or oxidized surfaces plays a fundamental role in the formation of a protective film. Atomistic simulations provide in-depth insights into the adsorption of additives on the surfaces, their binding mode and binding strength.

The energy density of a battery cell largely depends on the materials used, making the search for optimal material compositions an important aspect of battery R&D.

If the charging rate of batteries shall be improved, it is worth taking a look at the mobility and intercalation processes of lithium ions within the battery components.

The quantum nanoreactor simulates and predicts the results of chemical reactions using metadynamics simulations. In this use case, the QuantistryLab platform is used to study the activation reaction of the anticancer drug cisplatin.

Viscosity is an essential property of lubricants when it comes to performance. In this use case, the QuantistryLab platform is used to investigate the viscosity of a high-performance lubricant under a range of conditions using molecular dynamics simulations.

Electrolyte decomposition is a major factor impacting the performance and safety of modern batteries. In this use case, QuantistryLab is employed to simulate and study the products of the thermal decomposition of a commercially available electrolyte contained in lithium-ion batteries.