Accelrys’ Materials Studio 4.4 for Multiscale Modeling

By DE Editors

Accelrys, Inc. (San Diego, CA) released Materials Studio 4.4, the newest version of its materials modeling and simulation platform. Materials Studio 4.4 extends its multiscale modeling capabilities by introducing new functionality in the areas of mesoscale modeling and quantum mechanics that increase research productivity by extending the range of materials that can be simulated.

Materials Studio includes Mesocite, a new module that expands mesoscale modeling capabilities. Mesocite enables the simulation of particles incorporating ring structures, electrostatics, and allows users to incorporate more chemical details in mesoscale simulations than previously available, says the company. Mesocite provides an intermediate-level of simulation between the fine-grained atomistic models and the more coarse-grained Mesotek models. A coarse-grained forcefield is provided giving the capability to perform simulations of biomolecular models in Materials Studio.

Materials Studio also includes an enhanced version of Mesotek, a next-generation field-based mesoscale application enabling users to model more complex materials in the fields of nanomaterials, polymers, and organic chemistry. Mesotek now allows the simulation of nanoparticles in soft materials at length scales up to micrometers thus enabling morphology predictions for nanocomposites, which helps solve a broader range of real-world problems.

Plus,  Materials Studio now includes functionality that improves the ease of use and accuracy of quantum mechanics tools for predicting optical and electronic properties, such as band gaps and work functions, properties essential for the design of new electronic devices.

To download a free trial of the visualization component, Materials Visualizer, please visit Accelrys.

Sources:  Press materials received from the company and additional information gleaned from the company’s website.