Company News

With MAPS 3.1^® Scienomics continues to make state-of-the-art simulation technology available to its customers.
MAPS 3.1^® introduce the Transition State Locator which is a stand-alone module which can drive transition state searches using Abinit, MNDO and Turbomole.
The cation locator tool allows to automatically add cations to zeolite structures at energetically favorably sites.
Towhee and the Towhee plugin have been enhanced to support excluded volumes for grand canonical Monte Carlo simulations, also the Gibbs Monte Carlo simulation capability has been updated to enable phase equilibrium simulations.
MAPS 3.1^® also marks the release of the first chemical engineering tool, SciTherm, which enables users to calculate properties of materials using equation of state thermodynamic modeling .
In this first release the SAFT family of EOS is available for customers to quickly and reliably predict thermodynamic properties, including phase equilibrium data, a set of physical properties and the ability to regress interaction parameters.
Together with the Towhee and LAMMPS atomistic simulation tools customers for the first time have the ability to combine atomistic modeling and thermodynamic modeling within one framework, MAPS 3.1^®.

Please find below the whole list of new functionality for MAPS 3.1^®:

• SciTherm plug-in
• Transition State Locator
• Cation locator
• Extensions to the LAMMPS plug-in
• Enhancements to the Towhee plug-in
• Enhancements to the Surface Builder
• Enhancements to Model Viewer