BIOVIA MATERIALS STUDIOSORPTIONDATASHEET

Producers of industrial and utility gases, petrochemicals,and specialty catalysts gain huge commercial benefits fromimproving processes dependent upon BIOVIA Materials Studio
Sorption. Molecular adsorption into microporous structures
such as zeolites, aluminophosphates, or polymers is crucial innumerous applications including air separation, hydrocarbon
cracking, gas sensors, and ion exchange.
Materials Studio Sorption provides a means of predicting
fundamental properties, such as sorption isotherms (or loadingcurves) and Henry’s constants, needed for investigating
separations phenomena. In addition, modeling can be used
to rationalize sorption properties in terms of molecular levelprocesses. How, for example, do pore size, molecular weight,
and density of acid sites affect the ability of a zeolite to separate
molecules? Typically, experimental characterization requires
synthesis followed by measurement of physical properties. With
simulation, lead time to development of optimized systems canbe significantly reduced and experimental effort can be guided
by rational design.

• predict adsorption isotherms;• model the effects of structural changes, ion exchange,differing charge distributions and substitutional disorder on
sorbing properties;• study the behavior of pure components or mixtures inmolecular sieves;• quantify the effects of temperature and pressure on thesystem;• understand the fundamentals of the sorption mechanism at
the atomistic level by identifying preferential sorption sites
and computing binding energies;• interpret results through powerful graphical representations
and analysis.

HOW MATERIALS STUDIOSORPTION BENEFITS YOU
Materials Studio Sorption provides a solution for the predictionof molecular adsorption in crystalline materials and on surfaces.
An advanced simulation is combined with sophisticatedstructure modeling tools in the Materials Studio desktop
environment enabling you to:Materials Studio Sorption can be used to study gas storage
in nanotubes. The figure represents H2 sorption in aboron-nitride nanotube. Nitrogen atoms are blue andBoron pink. The surface illustrates an isodensity surface ofH2 mass density within the nanotube. The surface iscolored by the potential energy: red indicates lower
energy (tighter binding) and blue higher energy.

Materials Studio Sorption isotherms for O2 and N2 inmordenite at 300 K as computed by Materials StudioSorption. The ability to handle mixtures of sorbatesis critical to modelingprocesses of separations and diffusion.

Knowledge of these fundamental properties is often essential
for describing many industrially relevant problems. For example,adsorption isotherms are necessary for describing the diffusionof molecules through membranes, yet experimental data areoften lacking. Furthermore, the results gained from molecularmodeling can provide insight not easy available throughexperiment. Shape selectivity of zeolites in hydrocracking, forexample, can be understood in terms of preferential sorption
sites in the pores.

Materials Studio Sorption allows you to simulate a pure sorbate(or mixture of sorbate components) absorbed in a sorbent
framework, typically a microporous crystal such as a zeolite, oron a surface such as a metal oxide. Materials Studio Sorption
provides three ways of simulating the sorption equilibrium:• Fixed loading (canonical ensemble): determine the preferredbinding sites & energies for a fixed number of sorbates• Fixed pressure (grand canonical ensemble): predict theamount of sorbate at a given temperature and pressure• Henry constant (uniform ensemble): compute the limit ofsorbate loading as pressure approaches zero.

Materials Studio Sorption supports two Monte Carlo simulation
methods: the Metropolis Monte Carlo method and theConfigurational bias Monte Carlo method. The Metropolis
method is a conventional Monte Carlo method in which
the sorbate structure is treated as rigid, and only rigid
body translations and reorientations are incorporated. TheConfigurational bias method additionally includes torsional
degrees of freedom. The Configurational bias method is usefulfor large flexible sorbates, for which the Metropolis method
becomes inefficient.

THE MATERIALS STUDIO ADVANTAGE
Materials Studio Sorption is a Materials Studio® product.
Materials Studio provides a user-friendly interface, complyingwith Windows® standards. Materials Studio Visualizer, thecore Materials Studio product, offers a wide range of modelbuilding and visualization tools that allow you to rapidly
construct models of the systems of interest, select Materials
Studio Sorption with two mouse clicks, and run a Monte-Carlosimulation.
A flexible client-server architecture means that calculations
can be run on Windows XP, Linux,running on Intel 32 bitcompatible systems, and IRIX servers located elsewhere on
your network. Results are returned to your PC, where they
may be displayed and analyzed. You can easily produce highquality graphics of mass density and potentials. Structures,graphs, and images can be instantly exchanged with other PC
applications,facilitating exchanging data with colleagues,writing
reports, or manipulating the Materials Studio Sorption outputwith spreadsheets or other applications.

Representation of the sorbtion of CH4 in zeolite MFI at
100 kPa and 300°K. The figure shows an isodensity
surface of the predicted locations of CH4 colored coded by
the binding energy. Lower energy (more tightly bound)areas are in red and high energy areas are blue. A
representation of this type will indicate areas of highest
concentration of the sorbates as well as preferred bindingsites in the cavities.

To learn more about Materials Studio, go toaccelrys.com/materials-studioOur 3DEXPERIENCE Platform powers our brand applications, serving 12 industries, and provides a richportfolio of industry solution experiences.
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WHAT CAN MATERIALS STUDIOSORPTION DO?