CPU-based mesoscale simulation now available in RheoCube

CPU-based mesoscale simulation now available in RheoCube

30 June 2021

The RheoCube team has worked diligently since our last release to bring users the latest version of our simulation software. Included in the latest release are additions and improvements to processing, more control over snapshots for better detailed views, and optimizations to our Data Analysis tools. All of our improvements are here to better support R&D teams in their product development. Read more about our latest release below. 

RheoCube

State pre-processing and preview

You now have the option to pre-process and generate 3D representations of your states. This new tool provides you with insights into the initial state of your experiment before you run it. RheoCube is the first simulation tool designed by and for experimental scientists to provide an innovative complement to traditional R&D. RheoCube helps get deeper insights and understanding of what happens on the micro- and mesoscale. It enables our clients to figure out why your product behaves the way that it does, so you can make smarter decisions on product development, skip iterations in the lab and save time and money in the process. Now you can zoom in and rotate the state in the preview window for better inspections. Note that the instances are rendered as tessellated shapes representing the meshes created by the particle shape model. These same shapes will be represented by discrete blobs during your simulations.

Preview of state

Formulation preprocessing

Formulations can also now be optionally preprocessed. (However keep in mind that visualizations are not yet available.) You can preprocess formulation now in the same manner as for particles and states, via the controls found in the formulation’s Results panel.

Snapshot as State

So, you’ve run an Experiment and want to explore it further from a certain snapshot. What happens when you apply a different shear rate or temperature going forward? These are the kind of questions you can answer with “imported States“. These let you take a snapshot from an existing Experiment, and use this as the State for a new Experiment. You can import snapshots from any Experiment, provided that the Experiment has run and generated at least one snapshot. However, do note that this feature is only available for mesoscopic scale simulations.

Important a snapshot as a new state
Fix particles positions

For some experiments, it is more convenient to keep the particles in a system fixed in their initial position as they are defined in the State. For instance, in the case of a contact angle experiment (droplet-particle State). If you would like to investigate the effect of shear on the deformation of the droplet only, the particle on which the droplet is deposited should be kept in place. Therefore, we have now added a Fix particle positions checkbox in the Experiment card under the Model settings. 

(Fixed particle positions checkbox)

Micro-scale modelling system size in beads

A new addition to your RheoCube now makes it possible to define the size of a system for a molecular-scale simulation experiment by choosing the total number of beads in the system. A bead defines the smallest unit by which molecules are modelled in the coarse-grained molecular dynamics model. The option to define the micro-modeling system size can be found under Compositions.

The system size for a micro-modelling experiment can now be given by the number of beads

Models

CPU-based mesoscale simulation

This release sees our core mesoscale simulation code fully converted into CPU execution. This key update allows for more cost-effective and time-saving parallelisation of large simulations. There are no visible changes when running simulations. 

Particle-particle HSP interactions

Adjacent particle surfaces in a simulation (e.g. between colloidal particles) now have mean molecular interactions enabled, based on the HSP parameters for the two particles. Important to know, that these physics are still being validated. 

Data analysis and visualization

Presets for visualization widgets

You now have the ability to save widget settings as presets which have been extended to the interactive visualization and video widgets. This means you can now save camera, filtering, coloring, and clipping settings and apply them to other experiments (or the same one) with a few clicks. Follow the video for a clearer picture: 

Creating and applying a pre-set in the interactive visualization widget

Find out more

Log into your RheoCube account today to access our fully detailed release. Not a RheoCube user yet and interested in how simulation software can progress your product development? Reach out to request your demo and speak with one of our experts today. Additionally, we have a special webinar coming up on 8 July regarding Data Visualization in Simulations via RheoCube, sign up here to attend.