What' New in MAPS 3.3
MAPS 3.3 is the latest release of Scienomics’ Materials and Processes Simulation platform which delivers state-of-the-art multi-scale molecular modeling and simulation technology within a user friendly environment. Using MAPS 3.3, researchers in materials science and chemistry can study the relationship between a material’s atomic or molecular structure and its macroscopic properties and behavior. MAPS 3.3 can be used to model all types of materials, including catalysts, (nano-)composites, polymeric systems, pharmaceuticals, alloys, and many more.
Developments in MAPS 3.3 cover the complete modeling and simulation workflow including model building, simulation and analysis from atomistic through mesoscale and thermodynamic simulations.
MAPS
Surface builder. When building surfaces from molecular crystals, user now has control over consolidation of incomplete molecules. Capping of the surface with user defined elements is now supported.
Python API. Improved stability.
Model viewer. Improvements to visual representation and performance improvements for complex operations e.g. super-cell creation.
Extended force-field support
- Generic framework for force-fields (XML based force-field specification)
- Martini force-field for coarse-grained systems using element-based particles
Classical and Mesoscale
Mesoscale builder. Added support for asymmetric bilayers and particles dispersed in a polymer
matrix including a cross-link option.
Cross-link Builder. A sophisticated builder for cross-linked polymers using atomistic molecular dynamics simulations combined with the multi-step bond-creation approach proposed by Li and Strachan (Li, C.; Strachan, A.; Polymer, 51 (2010) 6058-6070).
LAMMPS-DPD plugin. MAPS 3.3 brings a new plugin, LAMMPS-DPD which supports LAMMPS’ Dissipative Particle Dynamics capability.
LAMMPS-Atomistic plugin
- Support the majority of LAMMPS-supported force-field terms
- Support direct non bonded pair coefficients, enabling coarse-grained force-fields e.g. Martini
- Extended to support UFF bonded terms
- Added support for ReaxFF including post-treatment script for oxidation and combustion studies
Direct Force-Field (DFF) database from Aeon Technology Inc. with the TEAM force-field.
Thermodynamic Modeling
SciTherm. Added calculation of Henry constant for common fluids and polymers.
SciPharma. A new solubility prediction of pharmaceuticals in multiple pure and/or mixed solvents with PC-SAFT. SciPharma implements sophisticated algorithms for automated parametrization and solubility prediction.
Informatics
SciTherm/SciPharma. Experiments can now be saved into and retrieved from MAPS-Database.
Analysis tools
- For mesoscale systems, calculate bead distributions and mechanical properties
- For atomistic systems, radial distribution function can now be calculated for the center of mass of the molecules
- Prepare and post-process LAMMPS simulations in order to calculate mechanical properties of glasses, solids and polymers
Modeling workflow with MAPS
In modern industrial R&D projects, materials scientists and engineers have to efficiently build correlations between the macroscopic properties of a system and the microscopic characteristics of the materials involved. In such a project several candidates need to be considered. Molecular simulation technologies offered within MAPS address all aspects of materials design ranging from quantum mechanics to thermodynamics and are capable of generating relevant insights for an efficient product and process design.
MAPS infrastructure offers a unique combination of simulation technology, data management via its buildin database, and Python based scripting of its functionality that allows to prepare and execute sophisticated simulation protocols. A protocol can combine all tasks a scientist needs to execute and repeat these for a large number of models.
