Materials Modeling and Simulations Webinar - 18-04-2018
Topic: Advanced Model Building & 3D Visualization in MAPS
This is part of Scienomics' monthly web seminar series which covers all aspects of Materials Science modeling and simulations with MAPS software platform including strategic application of M&S tools to solve business critical scientific challenges. If you are interested in previously recorded webinars, please email firstname.lastname@example.org.
Model building and Visualization are at the very center of a molecular modeling workflow. While a typical workflow to generate results from molecular modeling involves the steps BUILD > SIMULATE > ANALYZE which can all be performed with SCIENOMICS' multiscale simulation platform, MAPS, the first step is to generate a meaningful model and visualize in 3D. In recent years, materials simulations is increasingly used to generate tangible results to enrich the R&D process and to assist in decision making to improve product performance. Therefore a good model needs to be big enough to capture the characteristics of a complex system, yet it also needs to be small enough to perform the following steps of Simulate and Analyze in a reasonable time-frame. In addition to that Visualization of the details of the created model can be viewed both as a sanity check for the model as well as the first step to understanding the interactions in the system.
We have selected the following examples from very different application areas to demonstrate the breadth of the model building and visualization capabilities of MAPS and to illustrate that almost any system can be created using the versatile GUI in MAPS.
- Building guest molecules in a host lattice of nanoporous material
- Creating metal oxide/metal junctions and visualizing the interface
- Generating and visualizing an atomistic model for a complex crosslinked polymer composite
- Generating and visualizing an atomistic model for a mineral glass interface with water
- Generating a mesoscopic model for a surfactant solution in brine
In addition to building sophisticated models of modern materials the advanced simulation and analysis capability implemented in MAPS will be presented as well.
About SCIENOMICS' MAPS
SCIENOMICS is recognized by its customers worldwide as the best solution provider in Materials Simulations. MAPS platforms thanks to its Scientific and Technical completeness is accepted as the industry-leading Materials Simulations platform and its users in industry and research institutions trust MAPS to BUILD > SIMULATE > ANALYZE complex materials and processes and guide experiment.
- BUILD any type of polymers, composites, amorphous systems and mixtures, crystal structures, surfaces and interfaces, thermosets and cross-linked polymers, alloys and get direct access to large crystal databases and the corresponding publications.
- SIMULATE using ABINIT, Quantum Espresso, NWChem, MOPAC, LAMMPS, GROMACS, Towhee and Scienomics' Monte Carlo / Chain Altering moves engine, Chameleon and GUIs to Turbomole and VASP. Exploit the untapped potential of your data using MAPS Machine Learning technology.
- ANALYZE all type of properties including graphs, 3D-grid data and generate valuable properties such as viscosity, elastic properties, optical properties, heat of adsorption, energy barriers and many more.
- DEPLOY seamlessly all MAPS simulation capability you need using MAPS-WORKFLOW technology and explore all potential solutions through a smart and scalable virtual High-throughput screening.
Anyone interested in chemical reactivity and smart materials simulations will benefit from this free webinar and Q&A session. We will be pleased to have you with us!