The adsorbate components must have a nonperiodic structure. If you wish to use an adsorbent surface, you should first construct a surface model and then build a crystal slab from this surface. If necessary, you can expand the unit cell by creating a crystal supercell. Higher symmetry can be removed by converting to P1 symmetry. The substrate can either be a nonperiodic structure or a periodic structure with primitive (P1) symmetry. Preparing the structures The main inputs to an Adsorption Locator run are a 3D Atomistic document containing the structure of the substrate and either 3D Atomistic documents or 3D Atomistic Trajectory documents containing the adsorbate components. Select the required Adsorption Locator task from the Task dropdown list. Choose Modules | Adsorption Locator | Calculation from the menu bar to display the Adsorption Locator Calculation dialog. This process is repeated to identify further local energy minima. A low energy adsorption site is identified by carrying out a Monte Carlo search of the configurational space of the substrate-adsorbate system as the temperature is slowly decreased. At present, Adsorption Locator offers a single task: Simulated annealing: Simulates a substrate loaded with an adsorbate or an adsorbate mixture of a fixed composition. Adsorption Locator is designed for the study of individual systems, allowing you to find low energy adsorption sites on both periodic and nonperiodic substrates or to investigate the preferential adsorption of mixtures of adsorbate components, for example. Tasks in Adsorption Locator Adsorption Locator enables you to simulate a pure adsorbate (or a mixture of adsorbate components) adsorbed on a substrate.
#Materials studio msi software#
Adsorption Locator identifies possible adsorption configurations by carrying out Monte Carlo searches of the configurational space of the substrate-adsorbate system as the temperature is slowly decreased.įurther Information For more information about the Materials Studio and other BIOVIA software products, visit BIOVIA Support on the Web: Adsorbates are typically molecular gases or liquids and substrates are usually porous crystals or surfaces, such as zeolites or carbon nanotubes, or amorphous structures, such as silica gel or activated carbon. Requests should be submitted to BIOVIA Support, either through electronic mail to, or in writing to: BIOVIA Support 5005 Wateridge Vista Drive, San Diego, CA 92121 USAĬontents Adsorption Locator Introduction Further Information Tasks in Adsorption Locator Preparing the structures Optimizing the geometry Assigning charges Defining the adsorption region Finding adsorption sites on a substrate Setting up Adsorption Locator calculations Setting up a simulated annealing run Choosing the energy expression Setting forcefield types Viewing output files Adsorption Locator jobs Using Adsorption Locator job control Live updates Remote Adsorption Locator jobs Adsorption Locator file formats Theory in Adsorption Locator Electrostatic energy Generation of substrate-adsorbate configurations Metropolis Monte Carlo method Canonical ensemble Simulated annealing Implementation Dialogs in Adsorption Locator Adsorption Locator Calculation dialog Setup tab Energy tab Location tab Properties tab Job Control tab Adsorption Locator Referencesġ 1 1 2 2 3 4 4 6 8 8 9 10 12 14 14 14 14 15 16 16 16 17 18 19 19 21 21 21 25 30 32 34 36Īdsorption Locator Introduction Adsorption Locator enables you to simulate a substrate loaded with an adsorbate or an adsorbate mixture of a fixed composition. The ab initio calculations were performed with the DMol3 program, and graphical displays generated with BIOVIA Materials Studio." BIOVIA may grant permission to republish or reprint its copyrighted materials. For example: "Computational results obtained using software programs from Dassault Systèmes BIOVIA. Acknowledgments and References To print photographs or files of computational results (figures and/or data) obtained using BIOVIA software, acknowledge the source in an appropriate format. Use of any Dassault Systèmes or its subsidiaries trademarks is subject to their express written approval. All other trademarks are owned by their respective owners. 3DEXPERIENCE, the Compass icon and the 3DS logo, CATIA, SOLIDWORKS, ENOVIA, DELMIA, SIMULIA, GEOVIA, EXALEAD, 3D VIA, BIOVIA and NETVIBES are commercial trademarks or registered trademarks of Dassault Systèmes or its subsidiaries in the U.S.
ADSORPTION LOCATOR GUIDE MATERIALS STUDIO 2017Ĭopyright Notice ©2016 Dassault Systèmes.
0 kommentar(er)
