# MedeA’s Property Modules

Get the most out of MedeA’s powerful Compute Engines by using MedeA’s Property Modules, graphical workflows and pre-configured computational protocols. Save time and effort mastering the often intricate details of computational property prediction. A number of modules are available to facilitate sophisticated modeling, analysis, and property prediction for specific materials. These work in conjunction with one or more of the Compute Engines (MedeA VASP, MedeA Gaussian, MedeA MOPAC, MedeA GIBBS and MedeA LAMMPS).

## MedeA MT

MedeA MT efficiently calculates in a fully automatic manner elastic, mechanical and thermodynamic properties of crystalline, polycrystalline, and amorphous materials. The module is applicable to metals, semiconductors, ceramics, glasses, polymers, and thermosets, making use of VASP, LAMMPS or MOPAC as computational engines.

## MedeA Phonon

MedeA Phonon allows you to explore the temperature dependence of free energies and heat capacities, the vibrational motions that lead to reactions and phase transitions, as well as Infrared and Raman spectra of structural models with ease and computational efficiency. The module can operate with VASP, LAMMPS or MOPAC as a computational engine.

MedeA Phonon is based on the PHONON program authored by Prof. Krzysztof Parlinski.

## MedeA Transition State Search (TSS)

MedeA Transition State Search maps out reaction pathways and determines the structure and energy of transition states in chemical reactions, such as the dissociation of a molecule on a surface, or the location and height of energy barriers in a diffusion process. Combine with MedeA Phonon in order to compute reaction and jump rates as a function of temperature.

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## MedeA Electronics

MedeA Electronics explores the electronic states at the Fermi energy and within a narrow energy range about it, that is, those states, which can be thermally activated or are accessible by doping. Properties of prime interest are isoenergy (Fermi) surfaces, electronic contributions to the electrical and thermal conductivity, thermoelectric power, and effective masses.

## MedeA UNCLE

MedeA UNCLE (UNiversal CLuster Expansion) expands access to materials and properties at the meso and micro scales. Maintaining the predictive power and accuracy of abinitio Density Functional methods, MedeA UNCLE lets you determine stable multi-component crystal structures and rank metastable structures by enthalpy of formation. Use the resulting effective interaction parameters in large scale Monte Carlo simulations to capture the configurational complexity of real materials at different temperatures.

## MedeA Diffusion

MedeA Diffusion module enhances your diffusion calculations by automatically computing the diffusivity of selected species using atomistic molecular dynamics techniques and facilitates you to observe the diffusive behavior of the different components.

## MedeA Thermal Conductivity

MedeA Thermal Conductivity module employs forcefield methods to predict thermal conductivity for bulk materials of all types (metallic, semiconductor, ceramic and organic) as well as nanostructured systems, enabling investigations of a variety of phenomena, including thermal boundary resistance, impurity and isotope effects in solids.

## MedeA Viscosity

The MedeA Viscosity module uses the LAMMPS simulation engine to automate the setup, simulation, and analysis procedures required to predict the shear viscosity of fluids and fluid mixtures, reducing the need for sometimes difficult-to-perform and expensive experiments.

## MedeA CED

The MedeA CED module automates calculation of the cohesive energy density of molecular systems, together with the closely related solubility parameter and heat of vaporization, without requiring storage or large trajectory files. Both quantities can be used to predict a variety of material properties, including:

• Thermodynamic compatibility of mixtures and blends
• Tensile and bulk moduli
• Surface and interfacial tension
• Glass transition temperatures
• Stress to initiate crazing

## MedeA Surface Tension

MedeA Surface Tension module enables users to compute the surface and interfacial tension of a range of liquids, molten materials, and interfaces.

## MedeA P3C

MedeA P3C computes a wide range of properties using empirical correlations for any desired thermoplastic polymer or copolymer systems using correlative methods. MedeA P3C can be used to create and apply ‘designer correlations’ and can compute properties interactively or in MedeA’s Flowcharts.

## MedeA QT

MedeA QT is an interactive toolbox that allows you to develop Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models. With MedeA QT you can interactively adjust the details of QSPR models in order to describe target properties or activities for a given set of molecules or materials, based on molecular descriptors, properties, and activities.

## MedeA Deposition

Interactions between particles and surfaces control many important processes including deposition, oxidation, growth, surface modification, bombardment, sputtering, and etching. The MedeA Deposition module facilitates the simulations of automated, continuous impact of pre-defined particles on to a surface and enables you to examine the dynamical processes and mechanisms that govern particle-surface reactions and interactions.