WHAT’S NEW IN
BIOVIA MATERIALS STUDIO 2022
Datasheet

BIOVIA Materials Studio 2022 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’smolecular or crystal structure and its properties arising at multiple scales.
Scientists using BIOVIA Materials Studio 2022 have access to an extensive suite of world class solvers and parameter
sets operating from atoms to microscale. This release extends and enhances the two recently introduced modules:
FlexTS, for transition state searching and PhaseField for hard material microstructure prediction. In addition you canbenefit from further performance improvements in classical simulations on CPU and GPU and make use of the newMartini 3 coarse-grained forcefield.
With BIOIVA Materials Studio 2022 you can simulate more material properties, more accurately, and more efficiently
than ever before.

BIOVIA MATERIALS STUDIO FlexTS
WORKFLOWS FOR REACTION KINETICS
Based on the code developed at the University of Cambridge[1-5] BIOVIA Materials Studio FlexTS was introduced in Materials
Studio 2021 to provide robust chemical reaction pathway calculations, including minimum energy pathways, transition states,and identification of multi-step reactions. BIOVIA Materials Studio
FlexTS employs a hierarchy of methods to identify the minimum
energy path, subsequently calculate the transition states, andlocate of the minima corresponding to each transition state.
The FlexTS Minimum Energy Path methods are available astasks from either BIOVIA Materials Studio DMol3 or from BIOVIA
Materials Studio DFTB+.

Figure 2: Images depicting the reaction, transition
state and product of a Stone-Wales defect formation
barrier in graphene.

In Materials Studio 2022 the following enhancements havebeen made:• Improved Performance! DMol3 Minimum Energy Path calculations now run in-process, significantly improving computational
performance by minimizing start up and completion processes.
• Enhanced Usability In DMol3 Minimum Energy Path andDFTB+ Minimum Energy Path calculations you can now:
- Conveniently inspect intermediate NEB trajectories andconvergence results- Start calculations from an existing trajectory.
With knowledge of transition states obtained from FlexTS, youcan use the reaction kinetics task in Dmol3 to provide rate coefficients that are in turn inputs for BIOVIA Materials Studio Canteraand BIOVIA Materials Studio KINETIX modules. With BIOVIAMaterials Studio 2022 chemists and chemical engineers havea powerful, robust and flexible suite of methods to bridge fromquantum mechanics to chemical reaction kinetics.
• Efficient, numerically stable and easy to use transition state
searching• Multiple options for reaction pathways, TS refinements andreactions with low barriers• Study reactions using multiple tools (DMol3, DFTB+, FlexTS,Reaction Preview, Reaction Kinetics, Kinetix and Cantera)
within the single Materials Studio environment.

Figure 1: Images of an example multistep reaction
treated by FlexTS and the corresponding reaction
pathway energy levels as computed by use of DFTB+.
You can graph the reaction pathway by processing theFlexTS output in a dedicated Pipeline Pilot Protocol in
the Materials Studio Collection.

Figure 3: Dialogs showing new tasks available in
DMol3 for running FlexTS tasks.

BIOVIA MATERIALS STUDIO PHASEFIELDWORKFLOWS FOR METAL ALLOY DESIGNBIOVIA Materials Studio PhaseField, based on OpenPhase_Coresolver [6-8] was introduced in Materials Studio 2021 for simulating hard material microstructures. You can conveniently define
the component phases, grain set up, thermodynamic and kinetic
input, and temperature and pressure conditions, through aneasy-to-use interface in the Pipeline Pilot Connector.
One important application of these simulations is for optimization of metal additive manufacturing. BIOVIA Materials Studio
PhaseField can be used to understand dependence of microstructure on the print conditions during powder bed fusion additivemanufacturing. Individual layers of metal alloy powder aremelted and solidified leading to transformations between crystal phases which are sensitive to both the cooling rate and localtemperature. This dependence is captured by time-temperaturetransformation (TTT) diagrams. In Materials Studio 2022 you cancreate TTT diagrams with a dedicated Pipeline Pilot Materials
Studio Collection protocol. The TTT output provides key parameters of macroscopic simulations of the printing process that canbe executed using SIMULUA Abaqus models.
With BIOVIA Materials Studio 2022 materials scientists and metallurgists can bridge to the macroscopic world of metal casting
and additive manufacturing from the first principles predictionof metal alloy mixtures at atomistic scales.

• New Parameters! The new MS Martini 3 provides access tothe Martini 3 forcefield• Improved Usability! Preparation tools for bead-based
structures and specialized custom MS Martini 3 forcefields
associated with them.
• New Tutorial! A new tutorial demonstrates how to customize the MS Martini 3 forcefield and use it to generate a bead
topology file for molecules.

Figure 4: Two example microstructure outputs from BIOVIA
Materials Studio PhaseField simulation showing theboundaries between grains. The first is a field density fromBIOVIA Materials Studio and the second shows a voxel
representation inside SIMULIA Abaqus software.
Figure 6: You can assign Martini 3 forcefield types aspart of coarse-graining steps using new user scripts inMaterials Studio 2022.

Classical Simulations
Reactive Forcefields

Figure 5: Materials Studio PhaseField simulations canbe automated by assembling components in Pipeline
Pilot. Here a TTT (time-temperature-transformation)
diagram is constructed from a series of individual
phase-field calculationsMATERIALS STUDIO MODULE ENHANCEMENTS
Classical Simulations
Enhanced Performance! More Materials!
In Materials Studio 2021 support for NVIDIA GPU processors
brought substantial performance benefits to both the highly
functional classical molecular dynamics methods in Forcite andcoarse-grained simulations in Mesocite. Materials Studio 2022
provides you with further performance improvements on both
GPU and CPU and these benefits are also now available in Pipeline Pilot Materials Studio Collection protocols that use Forciteand Mesocite.
Coarse-grained simulations are increasingly popular for extending the length and time scales accessible by classical moleculardynamics. With Materials Studio 2022 you can run coarsegrained simulations for a wide variety of materials with increased
accuracy using the recently developed Martini 3 forcefield [9].
Preparation of the systems is made more convenient with newuser scripts that apply Martini 3 bead typing and you can learn
about this in a new tutorial in the Materials Studio Help.

Regular classical molecular dynamics does not change the bonding topology of the molecules, but there are systems whereincorporating chemical changes is required to accurately represent how the material composition can evolve over time. One
approach to achieve this is to identify possible reaction sites fromreactant molecules and periodically update the bonding networks
according to specific stochastic rules. In Materials Studio 2022
you can make use of a collection of perl scripts (deployed in aperl module called ReactionFinder ) to build reactive molecular
dynamics capabilities. With ReactionFinder functions reaction
sites can be identified and bonding networks updated as part ofcustom scripts. You can explore these new features by following
two new tutorials.
• New Tutorial! Executing Virtual Atomistic Reactions withReactionFinder: Helps you to learn how to use ReactionFinder
to execute virtual reactions.
• New Tutorial! Using ReactionFinder to Simulate the Formationof the Solid Electrolyte Interphase: Demonstrates how to use
ReactionFinder as part of a larger Monte Carlo-Molecular
Dynamics hybrid algorithm. Simulating the complex and longtimescale reactive behavior of an anode-electrolyte interface
at which an SEI forms.

Figure 7: You can assign apply new ReactionFinder
methods to build reactive molecular dynamics
simulations using hybrid Monte Carlo/MolecularDynamics. In this example a Lithium ion battery solid
electrolyte interphase structure is constructed at thesurface of a graphite anode.

Quantum Mechanical Simulations
Updates to solvers based on quantum mechanical methods
include the following enhancements,• New Parameters! You can now run calculations using theMBD* dispersion correction scheme if you provide custom
parameters in CASTEP.
• New Properties! You can now calculate piezoelectric coefficients using the Berry phase approach in CASTEP.
• Enhanced Usability! DMol3 Scripting now returns the .cosmo
file in the scripting hash for calculations using the COSMO
solvation model.
• Increased Accuracy! The version of DFTB+ has been upgradedto version 20.2.1 providing more accurate forces.
• New Settings! Spin relaxation is now available in spin-polarized
DFTB+ calculations, to allow you to search for the true magnetic ground state of molecules and solids.
• New Parameters! Grimme D4 dispersion corrections are now
available in DFTB+

Figure 8: CASTEP GUI now allows user to entercustom parameters and run any DFT-D with theRSCAN functional

PLATFORM SUPPORT CHANGES
Platform support added• Server support has been added for Red Hat Enterprise Linux8.3 and 8.4• Queuing system support has been added for:- Altair Portable Batch System (PBS) Pro 2020.x and2021.1.x- Slurm Workload Manager 20.11.x and 21.08.x• Browser support has been added for: Mozilla Firefox ESR 78
or later

Platform support discontinued• Server support has been discontinued for CentOS 8.x• Queuing system support has been discontinued for:- Slurm Workload Manager 19.05- Adaptive Computing TORQUE 6.1.2• Browser support has been discontinued for: Mozilla Firefox
ESR 685.

Carr, J. M.; Trygubenko, S. A.; Wales, D. J. “Finding Pathways between Distant Local Minima,” J. Chem. Phys.,122, 234903-234910 (2005).

Trygubenko, S. A.; Wales, D. J. “A Doubly Nudged Elastic
Band Method for Finding Transition States,” J. Chem.
Phys., 120, 2082-2094 (2004).

6.

Wales, D. J.; Carr, J. M “Quasi-Continuous Interpolation
Scheme for Pathways between Distant Configurations,”
J. Chem. Theory Comput., 8(12), 5020–5034 (2012).

Steinbach, Ingo “Phase-field models in materials science,” Modelling Simul. Mater. Sci. Eng. 17 (2009)
073001.

7.

Steinbach, Ingo “Why Solidification? Why Phase-Field?,”
JOM 65 (2013) 1096–1102.

8.

OpenPhase_Core. http://openphase-solutions.com

9.

P.C.T. Souza, et al., Martini 3: a general purpose force
field for coarse-grained molecular dynamics, Nat. Methods, 18, 382-388 (2021).

1.

Munro, L. J.; Wales, D. J. “Defect Migration in Crystalline
Silicon,” Phys Rev B, 59, 3969-3980 (1999).

2.

3.

4.

Kumeda, Y; Munro, L. J.; Wales, D. J. “Transition States andRearrangement Mechanisms from Hybrid EigenvectorFollowing and Density Functional Theory. Application
to C10H10 and Defect Migration in Crystalline Silicon,”Chem. Phys. Lett., 341, 185-194 (2001).

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REFERENCES