BIOVIA MATERIALS STUDIOADSORPTION LOCATORDATASHEET

Understanding adsorption phenomena is of key importance incoatings development and also in catalysis, gas sensors, andgeneral materials discovery. Deposition processes, storage
devices, corrosion problems, and catalysis on microporous
materials are examples of processes that can benefit from abetter understanding of adsorption phenomena.
BIOVIA Materials Studio Adsorption Locator helps you find themost stable adsorption sites for a broad range of materials,
including zeolites, carbon nanotubes, silica gel, and activatedcarbon—to name just a few. This information can help you
gain further insight about your system, such as the most likely
point of attack for corrosion on a surface, the most stable site
for atomic layer deposition, the most effective zeolite for aparticular synthesis, and the likelihood of nanotube activation by
a particular adsorbate. With such knowledge at hand, you will beable to better guide subsequent screening experiments, saving
both time and money.

BETTER UNDERSTAND SURFACE PHENOMENABIOVIA Materials Studio Adsorption Locator allows you tosimulate a substrate loaded with an adsorbate or an adsorbate
mixture, as shown in Figure 1. Adsorbates can be moleculargases or liquids. The application is designed to find low energy
adsorption sites for both periodic and nonperiodic ubstrates. By
using BIOVIA Materials Studio Adsorption Locator in conjunction
with other sophisticated tools in the BIOVIA Materials Studiomodeling and simulation environment, you can:• predict the most stable adsorption site for a broad range ofmaterials• screen thousands of conformations to find the most stable one• find active sites on a nanocatalyst• locate the most stable positions on a surface for atomic layer
deposition processes• study how different molecules interact with molecular sieves(e.g. zeolites)• dock multiple additives onto a substrate• understand the adsorption process at the atomistic level(structure influence, additive effects)• predict adsorption energies
The fundamental knowledge gained from BIOVIA Materials
Studio Adsorption Locator simulations provides a better
understanding of important surface phenomena—somethingthat cannot be easily inferred from experiment alone. Forexample, the atomistic and molecular interactions examined
are key aspects to understanding bonding at interfaces, which
is important in atomic/molecular deposition as well as incoatings development. Shape-selective catalysis can benefit
from BIOVIA Materials Studio Adsorption Locator screening
studies on zeolites, while studies of carbon nanotubes can be
helpful in the design of sensors and storage devices.

Figure 1: BIOVIA Materials Studio Adsorption Locator can be used
to find the most stable adsorption sites for a broad range ofmaterials. The image shown here illustrates the most stableconfiguration of toluene adsorbed in a BEAzeolite pore.

HOW IT WORKSBIOVIA Materials Studio Adsorption Locator identifies possible
adsorption configurations by carrying out Monte Carlo searchesof the configurational space of the substrate-adsorbate system
as the temperature is slowly decreased (simulated annealing).
This process is repeated to identify additional local energy
minima. Adsorbates are typically molecular gases or liquids, andsubstrates are usually solid surfaces (crystalline or amorphous),
porous materials, or large molecules (e.g. carbon nanotubes,
nanocatalysts). You can select a force field, specify the accuracy
level, and choose methods for calculating charges and nonbond interactions.

INTEGRATE YOUR MODELINGAND SIMULATION WORKFLOWS

Figure 2: This study table obtained from an BIOVIA
Materials Studio Adsorption Locator calculation displays
the most stable substrate-adsorbate configurations forseveral energy ranges, illustrating how easy it is to modeland compare many configurations.

Similarly, initial screening results from BIOVIA Materials Studio
Adsorption Locator can easily be input into an automatedsearch and optimization workflow. For example, you could use
the configurations obtained from an BIOVIA Materials Studio
Adsorption Locator calculation as input for a BIOVIA Materials
Studio DMol3 quantum mechanics-based calculation in orderto obtain more accurate adsorption energies. You could thenperform a BIOVIA Materials Studio QSAR statistical analysis of
the results for all the substrates studied, helping you quickly
screen all potential substrates that could be used in the designof a particular coating, sensor device or catalysis route.
To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studio

BIOVIA Materials Studio Adsorption Locator gives you
tremendous flexibility in defining the region of the substratethat you want to explore. This allows you to focus on the mostchemically-significant regions of your system. Several different
approaches are possible through the graphical user interface,including:• Bounding box: define a volume surrounding the entire substrate
within which the adsorbate components can be added• Set of atoms: specify a group of atoms in the substrate
structure and restrict the search to a region around them• 3D field values: define the search region by the volume offield, such as one defined by a solvent accessible surface; theadsorption volume can be adjusted by changing the display
range of the field
After running your simulation, BIOVIA Materials Studio
Adsorption Locator will output a study table with a specified
number of low energy configurations, as shown in Figure 2. You
can choose to compute the most stable substrate-adsorbate
configurations; or you can receive representative configurations
from a broader range of the configurational space that is being
explored.

Figure 3: Advanced building and visualization tools in
BIOVIA Materials Studio Visualizer can be used to create
structures to use as substrates in BIOVIA Materials Studio
Adsorption Locator. Here, an ammonia molecule isabsorbed in the groove between three carbon nanotubes.

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As part of the BIOVIA Materials Studio modeling and simulation
environment, BIOVIA Materials Studio Adsorption Locatorbenefits from integration with several advanced building andvisualization tools. For example, nanobuilders in BIOVIA Materials
Studio Visualizer make it easy to build and bundle together
carbon nanotubes, as well as nanoclusters of different shapes.
Those structures can then be used as substrates in BIOVIA
Materials Studio Adsorption Locator, as shown in Figure 3.