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The following sections are included:IntroductionBenefits of computational experimentsNanoporous materialsPore system of a materialStructure modelsThe unit cellStructure file formatsWhere can you find zeolite and MOF structural information?Periodic boundary conditions and the minimum-image conventionForce fieldsRunning a simulationUnits and conversionsOutlineStructural PropertiesEnergy landscapesCharacterization of the pore system of a materialSurface areas, pore volume and pore-size distributionsMolecular Mechanics (MM)Monte Carlo (MC) and AdsorptionBasicsNVT ensembleAdsorption: Gibbs and grand-canonical ensembleEnthalpy of adsorptionMixture adsorption simulationsIdeal Adsorbed Solution Theory (IAST)Molecular Dynamics (MD) and DiffusionNewton’s equations of motionThermo- and barostatsRadial distribution functionsDynamic correlation functionsMean-squared displacement and single component diffusionActivation energyFree energy analysis and dc-TSTSelectivityBreakthrough Simulation of Fixed-bed Separation DevicesIntroductionModeling the fixed-bedConclusionAcknowledgementsReferencesAppendix: RASPA Input for Computing Adsorption and Diffusion PropertiesIntroductionForce field files for CO2 and CH4 in zeolitespseudo atoms.def atom definition fileCO2.def molecule filemethane.def molecule filenitrogen.def molecule fileITQ-29.cif framework definition fileforce field mixing rules.def force field definition fileBlocked pocket definitionsStructural properties of ITQ-29Surface areaVoid-fractionPore-size distributionMinimization of CO2 in ITQ-29Gibbs single component adsorption of CO2 in ITQ-29 using CBMCCO2 single component adsorption using CBMCCH4 single component adsorption using CBMCMixture adsorption of CO2/CH4 in ITQ-29Mixture adsorption of CO2/CH4 in ITQ-29 using CBMCDynamical properties of CO2 and CH4 in ITQ-29MSD, VACF, and RDF of CH4 in ITQ-29 using MDFree energy profiles of CH4 in ITQ-29 at 300 K and 4 molecules per cavity

The following sections are included:IntroductionDensitiesGas AdsorptionSome Tips, Examples, and General Remarks on Adsorption MeasurementsMercury PorosimetryIntroductionMethod and theoryContact angle θSurface tension γSurface area calculationsParticle size determinationDensities obtained from mercury porosimetryCompressibilityHysteresis, pore connectivity, entrapment and snap-offInkbottle poresScanning or waiting for equilibriumInfluence of measuring speed on the resultQuality of the mercuryCleanness of the sampleCleanness of the sample holderSize of the sample holderSafety precautions and working environments for safe handling of mercuryReferences