Solution
QuantistryLab for Battery Materials
Reducing charging times, increasing power density, and optimizing resources are key R&D challenges in energy storage and battery materials. QuantistryLab’s multiscale simulations accelerate the discovery of optimal electrode compositions and electrolyte formulations, and support the rationalization of electrode-electrolyte processes
The New Way to R&D
Unleash the Power of Leading-Edge Technology
QuantistryLab is the world’s most intuitive cloud-native chemical simulation platform. Tailored for the design and discovery of novel chemicals and materials, QuantistryLab makes R&D intuitive, data-driven, and impactful. Move beyond traditional chemical simulation software and boost your R&D success. From Quantum to AI.
Discovery and Design
High-Throughput Screening
To systematically search through the material space and find promising battery material candidates, QuantistryLab employs a mix of computational screening, multiscale simulations, and machine learning. This predictive framework enhances the atomistic-level understanding of complex electrochemical processes and accelerates the design of optimal electrolyte formulations and electrode materials.
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Electrode Optimization
Ion Diffusion and Conductivity
Characterizing diffusion processes within the electrodes and at interfaces is essential to improve performance. With just a few clicks, QuantistryLab enables the optimization of promising material candidates by identifying the most effective diffusion paths, while also accounting for the effects of composition, structural defects, and dopants.
Electrolyte-Electrode Interfaces
Complex Models and SEI Formation
Explore decomposition and oligomerization pathways or gain deeper insights into the initial steps of SEI formation. Simulate complex models, including electrolyte-electrode interfaces, to predict properties such as conductivity, ion diffusion and consumption.
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From Quantum to AI
The New Way to R&D
Powerful simulations for every Use-Case. Discover the Use-Case Modules that will help you make breakthrough discoveries.
Accesibility
Instantly access a broad spectrum of chemical and material structures, and run your own multiscale atomistic simulations—all with just a click.
Expertise
Predict with the precision of quantum chemistry. Explore with multiscale simulations. Discover and design with AI.
Cloud-Native
Harness the power of multiscale atomistic simulations. No coding, no hassle.
Discover. Predict. Design.
Choose Your Use-Case
Energy Storage and Battery Materials
Shorter charging times, higher energy and power densities—QuantistryLab’s multiscale simulations enable prediction, optimization, and design, from atoms and molecules to macroscopic properties.
Metals, Alloys & Ceramics
Quantify the effects of dopants, characterize compositions and structural modifications, and identify the best material candidates with the desired properties. Guide your experimental intuition with QuantistryLab.
Catalysis and Hydrogen Fuel Cells
Screen the material space, rationalize heterogeneous catalysis processes, and investigate key chemical and physical phenomena. QuantistryLab provides invaluable digital support to efficiently address your challenges in catalysis and hydrogen fuel cells R&D.
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Digital Organist Chemist
From synthesis to characterization, from reaction discovery to spectral fingerprinting, QuantistryLab’s multiscale simulations are the ideal digital companion for every organic chemist.
Optics and Semiconductors
Simulate the effects of dopants, compositions, and structural modifications on the optical response of solid-state systems. Discover, design, and optimize semiconductor materials for desired industrial applications.
Polymers
Predict key properties of polymers and explore the effects of cross-linking and environmental conditions. Determine the dynamical behavior of your system, stability, and adhesion with chosen surfaces.
Lubricants
Optimize formulations, rationalize the additive effects, or quantify chemical/physical properties. With QuantistryLab, you can simulate a variety of experimental scenarios with just a few clicks.
Use-Case
Constant OCVs
The consistency of the open circuit voltage (OCV) as the state of charge decreases is given particular attention in the context of battery development. It is a key indicator of whether a battery can deliver the same voltage regardless of whether it is 80, 50 or 30 percent charged, thus ensuring consistent vehicle performance.
Use-Case
Optimized Intercalation Paths
In order to enable short charging cycles, electrode materials and additives are to be identified which favor the intercalation of lithium ions in the electrode surface and at the same time prevent plating (i.e. the accumulation of lithium atoms on the electrode surface). For this purpose, it is necessary to understand exactly how lithium ions diffuse into the cathode or the anode and how the energetically preferred intercalation can occur.
