Adsorption and diffusion in zeolites : a computational study

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Inspired by the importance of zeolite characterization which can now be performed at the single atom and single molecule level from experiment, computational spectroscopy has grown in importance in the last decade. In this review most of the currently available modeling tools are introduced and illustrated on the most challenging problems in zeolite science. Directions for future model developments will be given. The article was received on 12 Jan and first published on 15 May If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using Copyright Clearance Center.

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Combining the information obtained here with some previous studies, we can conclude that the effects of electrostatic interactions on the properties of a confined fluid in a nanoporous medium are strongest for molecules with a net dipole moment, and become progressively milder for molecules with a quadrupole moment and no polarity.

The Supplementary Materials are available online. Figure S1: Orientational distribution functions of ethane and CO 2 in all pores of silicalite, Figure S2: Distribution of ethane and CO 2 in straight and sinusoidal channels, and their intersections at 0. Conceptualization, S. This research was funded by the U. Sloan Foundation funded Deep Carbon Observatory. The authors declare no conflict of interest. The funders had no role in the design of the study; in the collection, analyses, or interpretation of data; in the writing of the manuscript, or in the decision to publish the results.

National Center for Biotechnology Information , U. Journal List Molecules v. Published online Dec Author information Article notes Copyright and License information Disclaimer. Received Nov 30; Accepted Dec Associated Data Supplementary Materials moleculess Abstract Silicalite is an important nanoporous material that finds applications in several industries, including gas separation and catalysis. Keywords: sorption, molecular dynamics, Monte Carlo, CO 2 , ethane, silicalite.

Introduction The behavior of molecules is strongly determined by their environment, and is different if they are surrounded by molecules of the same species or of a different species. Results 2. Open in a separate window. Figure 1. Structure of Ethane and CO 2 in Silicalite 2.

Distribution of the Molecules in Different Pores Silicalite has a complex pore structure, with pores in the form of straight and sinusoidal channels, with their intersections exhibiting somewhat larger dimensions then the channels themselves. Figure 2. Orientational Distribution of Molecules in Silicalite and Anisotropy In a matrix like silicalite, that puts severe geometrical constraints on the sorbed molecules, both positional as well orientational ordering of molecules can be expected.

Figure 3. Dynamics 2. Translational Motion and its Anisotropy Translational motion of ethane and CO 2 in silicalite is studied by using the mean squared displacement MSD of the sorbed molecules. Figure 4. Figure 5. Rotational Motion The preferred orientations seen in the ODF in Figure 2 for both ethane and CO 2 suggest that the rotational motion of the sorbed molecules is restricted.

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Figure 6. Discussion The sorption isotherms presented in Figure 1 are in very good agreement with those reported by Sun et al. Conclusions We studied the sorption, structure, and dynamics of ethane and CO 2 in silicalite—two similar molecules without and with a quadrupole moment. Supplementary Materials The Supplementary Materials are available online. Click here for additional data file. Author Contributions Conceptualization, S. Funding This research was funded by the U.

Associated Data

Conflicts of Interest The authors declare no conflict of interest. References 1. Gautam S. Earth Sci. Kolesnikov A.

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Critical Role of Dynamic Flexibility in Ge‐Containing Zeolites: Impact on Diffusion

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Adsorption Isotherms of Ethylene in NaX (Zeolite Structure FAU)

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Post-doctoral researcher, , "Computational modeling of metal-organic frameworks" Ph. Post-doctoral researcher, , "Particle dynamics simulations of novel particle damping devices" Ph. Post-doctoral researcher, , "Molecular simulation of liquid-phase adsorption in zeolites" Ph. Bengal Capital. Joule Unlimited. Post-doctoral researcher, , ''Computational and experimental studies of metal-organic framework materials for adsorption applications" Ph. Assistant Professor , Georgia Tech.

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