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Published on November 10, 2022 by rheocube

RheoCube 1.4 - what's inside?

Continuous improvements never stops at RheoCube. After a few busy weeks, the latest version of our breakthrough SaaS software is now released, with new additions like a flexible data analysis and visualization dashboard. Read below to discover what's new.


Organizational management
The Organization Manager role has been extended to provide default access to all projects within RheoCube. Users with this role now implicitly get Projects Administrator rights with 'Read' and 'Manage' capabilities. In addition 'Project Estimates' have been added to the Organization Management page where costs are broken down per project.


Edit name/tag/description locked objects
It is now possible to edit the name, tags and description of all objects in a project, even when they are 'locked'.


Bulk delete/archive/export
The Bulk Export button has been replaced with a more comprehensive Bulk Actions menu. Exporting, deleting and archiving can be applied to all appropriate objects, or a sub-selection depending on your need.


State preprocessing speed improvement
The preprocessing speed of State cards containing particles with a distribution of sizes was dramatically increased by refining the neighbor searching algorithm. The result of State preprocessing is unchanged.


Models
Molecular forcefield versioning
In order to allow improvements and additions to the molecular-scale forcefields, we have introduced versioning. The version will default to the newest for a new fluid card. Any previously preprocessed fluids without a version selector will remain consistent with SDK 1.0.0. Note that only fluids with the same force field version can be added to the composition card, to avoid inconsistencies in the set up of the experiment.


Molecular forcefield SDK 1.1.0
A new version of the SDK force field is included in this release, with widespread revisions to the SMARTS strings used to specify the coarse-grained beads in terms of atoms. These revisions improve the specificity of the beads, and improve the choice of bead to better reflect the chemistry of the molecule. A few new beads have also been added from the literature, which allow better coverage of coarse-grainable molecules. As a result of this new version, some molecules may coarse grain differently to the 1.0.0 version of SDK. The new bead definitions can be found on the SDK manual page.


Meso particle model improvements
The elastic behavior of particles is improved following two changes: 1) a more stable integrator, 2) a new elastic energy model. The integrator is the technique used to step forward in time in the simulation. We have replaced the leapfrog integrator with a position-Verlet integrator. This new integrator shows much greater stability, particularly important for the treatment of particle elasticity. Previously there was a spurious viscosity dependence on the particle stiffness (Young's modulus input) at low volume fractions. This is eliminated with the new integrator.


Additionally, we have implemented the method described in this reference (Luhui Han and Xiangyu Hu, “SPH modeling of fluid-structure interaction”, Journal of Hydrodynamics, 30(1), 62-69, 2018) as the elastic energy model of particles within RheoCube. It provides a clearer connection between input elastic parameters, i.e. Young's modulus and Poisson ratio, and the observed elastic stress/strain relationship. In accordance with these updates, the particle suspension rheology validation case has been updated. In simulations without particles there will be no discernable difference between the integrators.


Body force units update
The Body Force in the experiment card allows one to add various constant forces to particular components. The default units of this input have been changed in this release from acceleration (m/s2) to force density (N/m3). Acceleration units are still available in a dropdown.


Data analysis and visualization
New flexible dashboard
A new, flexible data analysis and visualization dashboard is now available. This new dashboard allows you to mix and match the widgets you want, and you can use multiple instances of the same widget. Widgets can be organized in a flexible layout with split views and tabs.


Radial distribution function for molecules
The radial distribution function (RDF) for molecular scale simulations can now be computed based on molecules. You can select the molecule you want to consider and the RDF is computed based on the center of mass of the molecule. Furthermore, you can now choose to use specific beads from specific molecules.


Faster loading for large projects
Initializing the dashboard for projects with large amounts of data is significantly faster.