Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials
| Authors |
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| Publication date | 2021 |
| Host editors |
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| Book title | Handbook of Porous Materials |
| Book subtitle | Synthesis, Properties, Modeling and Key Applications |
| ISBN |
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| ISBN (electronic) |
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| Series | Materials and Energy |
| Chapter | 4 |
| Volume | Issue number | 2 |
| Pages (from-to) | 199-319 |
| Publisher | Hackensack, NJ: World Scientific |
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| Abstract |
The following sections are included:
Introduction Benefits of computational experiments Nanoporous materials Pore system of a material Structure models The unit cell Structure file formats Where can you find zeolite and MOF structural information? Periodic boundary conditions and the minimum-image convention Force fields Running a simulation Units and conversions Outline Structural Properties Energy landscapes Characterization of the pore system of a material Surface areas, pore volume and pore-size distributions Molecular Mechanics (MM) Monte Carlo (MC) and Adsorption Basics NVT ensemble Adsorption: Gibbs and grand-canonical ensemble Enthalpy of adsorption Mixture adsorption simulations Ideal Adsorbed Solution Theory (IAST) Molecular Dynamics (MD) and Diffusion Newton’s equations of motion Thermo- and barostats Radial distribution functions Dynamic correlation functions Mean-squared displacement and single component diffusion Activation energy Free energy analysis and dc-TST Selectivity Breakthrough Simulation of Fixed-bed Separation Devices Introduction Modeling the fixed-bed Conclusion Acknowledgements References Appendix: RASPA Input for Computing Adsorption and Diffusion Properties Introduction Force field files for CO2 and CH4 in zeolites pseudo atoms.def atom definition file CO2.def molecule file methane.def molecule file nitrogen.def molecule file ITQ-29.cif framework definition file force field mixing rules.def force field definition file Blocked pocket definitions Structural properties of ITQ-29 Surface area Void-fraction Pore-size distribution Minimization of CO2 in ITQ-29 Gibbs single component adsorption of CO2 in ITQ-29 using CBMC CO2 single component adsorption using CBMC CH4 single component adsorption using CBMC Mixture adsorption of CO2/CH4 in ITQ-29 Mixture adsorption of CO2/CH4 in ITQ-29 using CBMC Dynamical properties of CO2 and CH4 in ITQ-29 MSD, VACF, and RDF of CH4 in ITQ-29 using MD Free energy profiles of CH4 in ITQ-29 at 300 K and 4 molecules per cavity |
| Document type | Chapter |
| Language | English |
| Published at | https://doi.org/10.1142/9789811223396_0004 |
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