Materials Design, Inc. announces the release of MedeA version 2.11. A leader in Computational Materials Science, Materials Design, Inc. enables researchers and engineers to work efficiently by combining multiple simulation codes and methods with time-saving builders and tools in its MedeA software environment. MedeA allows researchers and engineers to focus on science.
The 2.11 release provides a broad range of enhancements to the Gibbs and Polymer components of MedeA. MedeA-Gibbs, the leading Grand Canonical Monte Carlo code1, has been extended to support the calculation of ion exchange adsorption and desorption isotherms, and import electrostatic potential grids from VASP first-principles calculations.
The MedeA environment now supports the construction of polymer chains with complete control over stereochemical variables. The resulting polymer chains and other molecules or fragments may be used to create realistic bulk models of amorphous systems. These can then be used with MedeA-LAMMPS and the PCFF+ forcefield to predict a wide range of properties. Examples are mechanical properties of polymers and diffusion of compounds through membranes, battery electrolytes, and ionic liquids. Additionally, layer-based polymer models may now be constructed, facilitating, for example, the study of the work of separation of polymer interfaces (adhesion).
A full list of enhancements appears below.
MedeA-Gibbs:
Simulations may be started from previous configurations to avoid unnecessary duplication of equilibration stages
Automated calculation of adsorption and/or desorption isotherms in a single job to maximize efficiency and control of calculations
Extra-framework cation locations may be refined to improve the reliability of further adsorption simulation
New forcefield parameters have been implemented for K, Na, Rb, Cs, and Cl ions to enlarge the range of zeolites and solutions that can be addressed
Additional functionality for analyzing the positions of extra-framework cation locations is included in the release
Electrostatic potentials from VASP may now be employed to reliably improve the computation of solid-fluid Coulomb interactions without increasing the computing time
Polymers:
The Amorphous Materials Builder has been enhanced to support building layers of material as well as biasing the orientation of molecules or repeat units. These capabilities can be used separately or combined to simulate, e.g. nematic liquid crystals where special orientations are important, or polymer layers on surfaces
Specialized LAMMPS flowchart stages have been added to support the layers and orientational bias during equilibration and simulations
Layer models may be combined to create models suitable for the simulation of interfaces with one or more polymer layers, and optionally, layers of other materials
Additional Enhancements:
VASP 5.2 is updated to VASP 5.2.12 with cumulative enhancements. There is no need for existing VASP 5.2 users to upgrade from 5.2.11 to 5.2.12.
A new docking capability has been added to MedeA to facilitate the combination of molecules with surfaces and microporous systems
Additional input may be applied to MOPAC minimization and energy evaluation stages in flowcharts allowing access to diverse MOPAC capabilities
Additional reporting stages incorporated into MedeA flowcharts, supporting the construction of summarizing tables and reports
Message handling in flowcharts has been enhanced, providing increased control over long running simulations
For further information, please contact Stephen Saxe, Director of Marketing, at +1.760.495.4924, extension 227, or at ssaxe@materialsdesign.com
Gibbs license from IFP Energies Nouvelles, CNRS, Université Paris Sud