BIOVIA Materials Studio 2018 is the latest release of BIOVIA’s predictive science tools for chemistry and materials science research. Materials Studio empowers researchers to understand the relationships between a material’s atomic and molecular structure and its properties in order to make more informed decisions about material research and development. Using Materials Studio 2018 scientists can model and simulate more materials and more properties than ever before.

MORE SCIENCE – REACTION KINETICS USING SUR-FACE REACTIONSThe Materials Studio reaction editor for the Cantera (www.cantera.org) chemical kinetics simulation package now supports the import of reaction mechanisms involving surfaces. An interface to plug flow reactor model has also been added meaning gas flow simulations over reactive or catalytic surfaces can now be modeled.

MORE MATERIALSCASTEP Pseudopotentials for 4f and 5f elements are now com-patible with spin-orbit coupling functionality. This allows users to apply the spin-orbit coupling approach to calculations of alloys and compounds of all rare-earth elements.

Embedded Atom Model potentials for metals are now available in Forcite Plus molecular dynamics simulations. Finnis-Sinclair, Sutton-Chen, Zhou-Johnson-Wadley, and flexible support for tabulated potentials now allow MPI parallel dynamics simulations of pure metal and metal alloy materials to be run.

PERFORMANCE IMPROVEMENTSCrystal symmetry now can be used in spin-orbit coupling calcu-lations for non-magnetic systems allowing accurate electronic structures and total energies, typically 4-5 times faster.

MORE PROPERTIESWorkflow automation in Pipeline Pilot allows efficient, conve-nient access to advance property prediction protocols. Metal alloy protocols have been updated to include new implementations of cluster expansion method and a quasi-random method extension for treating multicomponent disordered metal alloys.

MATERIALS STUDIO 2018 HIGHLIGHTS

Reaction Kinetics ExtensionsNew feature! The Cantera Reaction Editor has been significantly enhanced to include support for the modeling of gas-surface reactions.

New feature! A new Plug Flow Reactor task has been added to Cantera to allow modeling of gas flows, including support for surface reactions, allowing reaction mechanism involving cata-lytic surfaces to be studied.

Enhancement! The Cantera Equilibrium task has been extended to calculate the surface coverage of species in mechanisms involving reactions at surfaces.

Quantum Mechanics HighlightsNew feature! The cell optimization algorithm in CASTEP has been extended to provide an option of preserving the cell shape, so that the cell angles are fixed and the ratio of cell parameters remains constant.

New feature! The BLYP exchange-correlation functional has been implemented in CASTEP.

New feature! The CASTEP Calculation dialog now allows you to set a fractional system charge.

New feature! An orbital-resolved population analysis report has been added to CASTEP. The amount of charge in individual orbit-als (such as s, px, py, pz, dxy, dzz, and so on) is now reported in the castep output file.

New feature! Tkachenko-Scheffler parameters for dispersion corrected DFT have been made available with PBESOL, RPBE, and PW91 exchange-correlation functionals in both CASTEP and DMol3.

Enhanced performance! The 3ob-freq library has been added to the DFTB+ module. This library is a modified version of the 3ob library that is optimized for better frequency prediction.

Enhanced performance! New projected augmented wave (PAW) functionality has been added to ONETEP. It is now possible to download PAW datasets, add them to a Materials Studio installa-tion and use them instead of norm-conserving pseudopotentials. PAW implementation is more accurate and robust than norm-conserving pseudopotentials, typically saves a large number of SCF cycles and significantly reduces overall computational time.

WHAT’S NEW INBIOVIA MATERIALS STUDIO 2018

DATASHEET

Classical Simulation HighlightsNew feature! Amorphous Cell has a new Restrain Rings feature. This prevents ring spearing from occurring when packing mol-ecules containing rings into a volume defined by an isosurface.

New feature! Embedded Atom Model (EAM) forcefields for the modeling of metallic systems that have been added to Forcite Plus include Finnis-Sinclair, Sutton-Chen, and Zhou-John-son-Wadley. The package also includes support for tabulated potentials. Efficient MPI dynamics may now be run on metallic systems containing 1000s of atoms.

Visualization and Collaboration HighlightsNew feature! Import of multi-frame xyz files has been enabled in Materials Studio Visualizer.

New feature! Reduced (Niggli) cell transformation has been added to the Redefine Lattice dialog. The use of reduced cells can sig-nificantly speed up quantum mechanical calculations for skewed cells with low values of cell angles.

Enhanced usability! All equations in the Materials Studio online help have been reviewed for accuracy and consistency of appearance.

Workflow Automation Highlights (Pipeline Pilot Materials Studio Collection)• New Protocol! A new method for accurate mechanical and

thermal property prediction of binary and ternary alloys using cluster expansions has been implemented.

• New Protocol! An alternative method for disordered solids, making use of quasi-random structures to represent complex multicomponent alloys (for example, 7 components), has also been implemented.

New Tutorials • Surface reactions in Cantera: Introduces the use of Cantera

for heterogeneous catalysis on surfaces and demonstrates the generation of reaction mechanisms for surface systems.

• Calculating the melting temperature of a metal using the coex-istence method: Introduces the use of Forcite and an embedded atom method forcefield to calculate the melting point of a metal using the coexistence method.

Figure 1: The co-existence of solid and liquid copper can be simulated using embedded atom method potentials by Forcite Plus.

Figure 2: BIOVIA Materials Studio provides a unified environment for combining quantum mechanical transition states with a Cantera plug flow reactor model to simulate gas flow across reactive catalyst surfaces.

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