Materials Design

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.