Organic Chemistry
Lubricants
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Organic Chemistry
November 26, 2024
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.

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Lubricants
November 26, 2024
Optimization of Lubricant Performance | QuantistryLab Viscosity Simulations

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.

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Batteries
November 26, 2024
Simulating Electrolyte Decomposition for Battery R&D | QuantistryLab Reaction Discovery

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.

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Batteries
November 26, 2024
Simulating Electrolyte Aging for Battery R&D | QuantistryLab Multiscale Simulations

A battery’s electrolyte will age over time, which can have significant effects on the performance of the battery cell. In this use case, QuantistryLab is used to study how the aging process affects the viscosity of the electrolyte and the battery’s overall performance.

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Batteries
November 26, 2024
Optimizing Open Circuit Voltage of Electrode Materials | QuantistryLab Battery Developer

The open circuit voltage (OCV) is a key property of a battery’s electrodes that determines its energy density. This use case shows how QuantistryLab’s simulations can be used to investigate and optimize the OCV of electrode materials.

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Batteries
November 26, 2024
Calculating the Density of Electrolyte Formulations | QuantistryLab Multiscale Simulations

The density of the electrolyte is a reliable measurement used in battery quality control to ensure the composition follows all manufacturing requirements. This use case showcases how QuantistryLab simulations accurately calculate the density of multiple combinations of typical electrolyte solvents.

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