Modeling Cisplatin Hydrolysis with a Quantum Nanoreactor | QuantistryLab Reaction Discovery
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.
Optimization of Electrolyte Formulation for Battery Materials | QuantistryLab Viscosity Simulations
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.
Surface Adsorption of Additives
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.
Electrode materials with optimal open circuit voltages (OCVs)
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.
Improved Performance of Batteries Through Optimized Intercalation, Increased Lithium Mobility and Reduced Plating
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.
