What’s new in Simcenter Culgi 2505?
Improve battery property predictions. Achieve accurate parameterization without molecule size limits. Simplify and speed up system setup. Accelerate computational chemistry.
The new release of Simcenter Culgi brings significant improvements in molecular modeling efficiency, accuracy, and user experience. Simcenter Culgi 2505 delivers faster computation times for large molecules, enhanced property predictions for battery materials, and streamlined formulation workflows. These advancements enable researchers and chemical engineers to tackle more complex molecular systems while reducing calculation times and improving accuracy, ultimately accelerating the materials discovery process.
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New enhancements in Simcenter Culgi are aimed at helping you:
Model the complexity
Improve property predictions for batteries
Accurate property prediction is key in computational chemistry, especially for battery design and performance. To address this challenge, we implement the Nosé-Hoover barostat to provide better statistical sampling, increasing our property prediction accuracy. With this new feature in Simcenter Culgi 2505, you can now predict properties such as heat capacity with greater precision, enhancing thermal management, stability, and overall efficiency of your battery systems. This improvement ensures that you can trust the simulation results, leading to better design decisions and optimized battery performance.
Explore the possibilities
Achieve accurate parametrization without molecule size limits
The complexity and size of input chemistries have grown, making it challenging to process large molecules efficiently with the current SoftCoreParameterization workflow. This often requires significant manual intervention. With Simcenter Culgi 2505, we have enhanced the COSMO calculation by sub-fragmenting molecules, allowing proper calculation of quantum properties. This mitigates extensive manual rework, enabling accurate fully automatic parameterization of large molecules, such as polymers, without size limits. This improvement ensures that you can handle complex chemistries more effectively, leading to faster and more reliable simulations.
Go faster
Accelerate system setup by easily inputting formulation recipes
Converting formulation recipes to software formats often involves tedious, error-prone calculations. Simcenter Culgi 2505 introduces a Mixture Editor that allows you to easily input your formulations with commonly used units. This feature automatically interprets and builds the system, significantly decreasing the burden on the user and reducing errors. With this new release, you can rapidly go from a recipe to a simulation box, making the system setup process simpler and faster. This improvement enhances user experience and ensures accurate system configurations across all scales.
Run computational chemistry faster
Fast calculation is crucial. In almost every chemical system, there are large molecules to parameterize – something that traditionally requires significant time, resources, and expertise. These parameterization steps often are the costliest computational bottlenecks of any simulation workflow.
In Simcenter Culgi 2505, we solve these bottlenecks by increasing the fragmentation efficiency and improving the speed of big molecule parameterizations. What took hours now takes minutes! This enhancement accelerates materials discovery and reduces time to market. You can run computational chemistry faster, enabling you to screen more molecules and make decisions in a shorter timeframe.
These are just a few highlights of Simcenter Culgi 2505. Those features will enable you to design better products faster than ever, turning today’s engineering complexity into a competitive advantage.
