Optimization of Lubricant Performance | QuantistryLab Viscosity Simulations LUBRICANTS

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.

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.

Optimizing electrolyte formulations is essential for the development of high-performance batteries. This use case explores how the QuantistryLab platform enables users to simulate and predict the viscosity of an electrolyte formulation.

To improve their properties, lubricants usually contain various additives. Anti-wear additives, for example, are important for the formation of the protective film. The interaction of the lubricant components with metallic or oxidized surfaces plays a fundamental role in the film formation – and this can be determined using atomistic simulations. The simulations provide in-depth insights into the adsorption of additives on the surfaces, their binding mode and binding strength. The understanding gained can be used to drive the development of new lubricant additives.

Lithium ion batteries (LIBs) with a high energy density or specific energy are desirable, as this is important for the range of electric cars, among others. The energy density of a battery cell largely depends on the materials used. Therefore, the search for optimal material compositions is an important aspect of battery R&D. In addition, the use of rare and expensive elements should also be avoided if possible, and the stability of the materials has to be taken into account.

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. After all, the way in which the ions can move within the materials (lithium mobility) and are inserted into the electrodes (intercalation) is the linchpin of optimization.