- Our Capabilities
- Specialty Builders
- Analysis and Properties
- Mechanical/Thermal Properties
- Phonon - Thermodynamic Properties
- Transition State Search
- P3C Polymer Property Prediction using Correlations
- LAMMPS-Thermal conductivity
- Embedded Atom Potentials
- MedeA Surface Tension
- Compute Engines
- Climbing Length Scales
- Application Notes
- Atomistic Simulations of Multi-Phase Systems
- MedeA ICME seminar
- Users Group Meeting 2015
What’s New in MedeA® version 2.14?
MedeA 2.14 provides exciting new capabilities: MedeA-Phonon now includes IR and Raman spectra simulation, MedeA-VASP 5.3 offers prediction of NMR chemical shifts, P3C (Polymer Property Prediction using Correlations) yields rapid estimation of polymer properties, and the Thermoset Builder has enhanced reporting of gelation and the extent of reaction.
Extensive enhancements to the MedeA®environment include support for large structure sets to expedite screening and high throughput calculations, conformer generation for molecules, graphics performance enhancements supporting efficient new display modes and interactive labeling. Additionally, parallel (or 'asynchronous') job execution has been added to the JobServer for structure lists and loops, facilitating use of all available computational resources so you can finish projects rapidly and efficiently with maximum coverage of materials possibilities (and free from cpu-counting licensing constraints).
MedeA 2.14 no longer requires a third party database management systems (DBMS) which streamlines installation and administration. Of course, MedeA 2.14 retains extensive DBMS support for data intensive applications.
The enhancements in the MedeA 2.14 environment, which were showcased at the Materials Design, Inc. annual user group meeting in Vienna this year, provide not only new capabilities but also a foundation for new and exciting developments which we are anticipating in coming quarters. We will be keeping you updated on these developments.
MedeA®is the leading environment for Materials Design®, modeling, and simulation for Windows and Linux environments.
MedeA 2.14 New Features
- Integrated IR and Raman spectra simulation
- Improved electronic contributions to free energies
- Automatic coverage of LO-TO mode split at the zone center
- Dielectric tensor (vibrational contribution)
- Prediction of NMR chemical shifts using linear response
MedeA P3C: Polymer Property Prediction using Correlations:
- Support for the Synthia (J. Bicerano, Prediction of Polymer Properties) correlative scheme for polymer property calculation
- Reported properties include: Glass transition temperature, Tg, Temperature of half decomposition, Change in molar heat capacity at Tg, Coefficient of volumetric thermal expansion, Cohesive energy Cp of liquid, Cp of solid, Density, Molar volume, Solubility parameter, Surface tension, van der Waals volume, Diamagnetic susceptibility, Dielectric constant, Molar refraction, Refractive index, Volume resistivity, Brittle fracture stress, Bulk modulus, Poisson’s ratio, Shear modulus, Shear yield stress, Young’s modulus, Activation energy for viscous flow, Permeability to gases (CO₂,N₂,O₂), and the Zero shear viscosity.
MedeA Amorphous Materials Builder:
- Enhanced reporting of gelation and the extent of reaction
- Enhanced cyclization analysis during thermoset construction
- Extensive user interface and server enhancements, including: detailed topological analysis of adsorbate molecules prior to simulation for flexible systems, improved informational message handling, system electrostatics and symmetry analysis, isosteric heat of adsorption and fugacity information output
- Extended structure and component libraries
- Forcefield enhancements for ZIFS (zeolite imidazolate frameworks), clays, carboxylic acids, and amines
- Streamlined database installation and administration using embedded database technology
- Pair correlation analysis enhancements
- Enhanced graphing support and display modes for complex systems
- Extensive JobServer enhancements, including flexible parallel (or 'asynchronous') job execution for screening applications
- Extended flowchart support for variables in for-each loop constructs
- Improved support for fixed atom LAMMPS calculations