Abstract
Adsorption has been the most feasible and reliable technology to tackle indoor gaseous pollutants. Theoretical analysis is required for a better understanding of adsorption in addition to trial-and-error experiments. A systematic overview of the conventional mechanistic models for adsorption equilibrium (capacity) and kinetics (transport), which are the two key ingredients needed for a complete understanding of adsorption, was presented first. In spite of the valuable guidance those models have provided, their dependences on lumped or unsubstantiated parameters and deficiency in molecular-level information of adsorption processes have become bottlenecks of the adsorption research. Molecular simulation was then introduced as a powerful tool to overcome the limitations of the conventional models by providing the details at molecular level that are intractable for trial-and-error experiments or the conventional modeling to access. The bottom-up scheme of molecular simulation with minimal assumptions is particularly suitable for exploring the underlying mechanisms of adsorption. The basic principles and key procedures of molecular simulation were introduced, followed by the recent progress of molecular simulation study on indoor air pollutants and its comparison with the conventional models.
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AbdulHalim RG, Bhatt PM, Belmabkhout Y, Shkurenko A, Adil K, Barbour LJ, Eddaoudi M (2017). A fine-tuned metal-organic framework for autonomous indoor moisture control. Journal of the American Chemical Society, 139: 10715–10722.
ASHRAE (2016). ANSI/ASHRAE Standard 62.1: Ventilation for Acceptable Indoor Air Quality. Atlanta: American Society of Heating, Refrigerating, and Air Conditioning Engineers.
Bellat J-P, Bezverkhyy I, Weber G, Royer S, Averlant R, Giraudon J-M, Lamonier J-F (2015). Capture of formaldehyde by adsorption on nanoporous materials. Journal of Hazardous Materials, 300: 711–717.
Bhatia SK, Bonilla MR, Nicholson D (2011). Molecular transport in nanopores: A theoretical perspective. Physical Chemistry Chemical Physics, 13: 15350–15383.
Bhatia SK, Nicholson D (2011). Some pitfalls in the use of the Knudsen equation in modelling diffusion in nanoporous materials. Chemical Engineering Science, 66: 284–293.
Bosanquet C (1944). British TA Report BR-507.
Brunauer S, Emmett PH, Teller E (1938). Adsorption of Gases in Multimolecular Layers. Journal of the American Chemical Society, 60: 309–319.
Cao X, Dai X, Liu J (2016). Building energy-consumption status worldwide and the state-of-the-art technologies for zero-energy buildings during the past decade. Energy and Buildings, 128: 198–213.
Chen L, Reiss PS, Chong SY, Holden D, Jelfs KE, et al. (2014). Separation of rare gases and chiral molecules by selective binding in porous organic cages. Nature Materials, 13: 954–960.
Cogliano VJ, Grosse Y, Baan RA, Straif K, Secretan MB, El Ghissassi F (2005). Meeting report: Summary of IARC monographs on formaldehyde, 2-butoxyethanol, and 1-tert-butoxy-2-propanol. Environmental Health Perspectives, 113: 1205–1208.
Derjaguin BV, Churaev NV (1976). Polymolecular adsorption and capillary condensation in narrow slit pores. Journal of Colloid and Interface Science, 54: 157–175.
Do DD, Do HD (2000). A model for water adsorption in activated carbon. Carbon, 38: 767–773.
Do DD, Junpirom S, Do HD (2009). A new adsorption–desorption model for water adsorption in activated carbon. Carbon, 47: 1466–1473.
Do DD (1983). Adsorption in porous solids having bimodal pore size distribution. Chemical Engineering Communications, 23: 27–56.
Do DD (1998). Adsorption Analysis: Equilibria and Kinetics. London: Imperial College Press.
Du Z, Mo J, Zhang Y (2014). Risk assessment of population inhalation exposure to volatile organic compounds and carbonyls in urban China. Environment International, 73: 33–45.
Dubinin MM, Serpinsky VV (1981). Isotherm equation for water vapor adsorption by microporous carbonaceous adsorbents. Carbon, 19: 402–403.
Dubinin MM (1960). The potential theory of adsorption of gases and vapors for adsorbents with energetically nonuniform surfaces. Chemical Reviews, 60: 235–241.
Dubinin MM (1987). Adsorption properties and microporous structures of carbonaceous adsorbents. Carbon, 25: 593–598.
Düren T, Bae Y-S, Snurr RQ (2009). Using molecular simulation to characterise metal-organic frameworks for adsorption applications. Chemical Society Reviews, 38: 1237–1247.
Farmahini AH, Bhatia SK (2015). Differences in the adsorption and diffusion behaviour of water and non-polar gases in nanoporous carbon: Role of cooperative effects of pore confinement and hydrogen bonding. Molecular Simulation, 41: 432–445.
Frenkel D, Smit B (2002). Understanding Molecular Simulation—From Algorithms to Applications. London: Academic Press.
Furmaniak S, Gauden PA, Terzyk AP, Rychlicki G (2008). Water adsorption on carbons—Critical review of the most popular analytical approaches. Advances in Colloid and Interface Science, 137: 82–143.
Gadipelli S, Guo ZX (2015). Graphene-based materials: Synthesis and gas sorption, storage and separation. Progress in Materials Science, 69: 1–60.
Ghosh P, Kim KC, Snurr RQ (2014). Modeling water and ammonia adsorption in hydrophobic metal-Organic frameworks: Single components and mixtures. The Journal of Physical Chemistry C, 118: 1102–1110.
Gibbs JW (1902). Elementary principles in statistical mechanics. New York: Charles Scribner’s Sons.
Gueudré L, Jolimaîte E, Bats N, Dong W (2010). Diffusion in zeolites: Is surface resistance a critical parameter? Adsorption, 16: 17–27.
Han K, Zhang JS, Guo B (2014). A novel approach of integrating ventilation and air cleaning for sustainable and healthy office environments. Energy and Buildings, 76: 32–42.
Hartmann M (2004). Hierarchical zeolites: A proven strategy to combine shape selectivity with efficient mass transport. Angewandte Chemie International Edition, 43: 5880–5882.
Hartmann M, Schwieger W (2016). Hierarchically-structured porous materials: From basic understanding to applications. Chemical Society Reviews, 45: 3311–3312.
Ho Y-S (2006). Review of second-order models for adsorption systems. Journal of Hazardous Materials, 136: 681–689.
Horikawa T, Sekida T, Hayashi J, Katoh M, Do DD (2011). A new adsorption–desorption model for water adsorption in porous carbons. Carbon, 49: 416–424.
Huang R-J, Zhang Y, Bozzetti C, Ho K-F, Cao J-J, et al. (2014). High secondary aerosol contribution to particulate pollution during haze events in China. Nature, 514: 218–222.
Jawahery S, Simon CM, Braun E, Witman M, Tiana D, Vlaisavljevich B, Smit B (2017). Adsorbate-induced lattice deformation in IRMOF-74 series. Nature Communications, 8: 13945.
Jiang J, Babarao R, Hu Z (2011). Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: From zeolites, metal-organic frameworks to protein crystals. Chemical Society Reviews, 40: 3599–3612.
Jobic H, Kärger J, Bée M (1999). Simultaneous measurement of selfand transport diffusivities in zeolites. Physical Review Letters, 82: 4260–4263.
Kärger J, Ruthven DM, Theodorou DN (2012). Diffusion in Nanoporous Materials. Weinheim, Germany: Wiley-VCH.
Kärger J, Valiullin R (2013). Mass transfer in mesoporous materials: The benefit of microscopic diffusion measurement. Chemical Society Reviews, 42: 4172–4197.
Khazraei AV, Haghighat F (2014). Modeling of gas-phase filter model for high- and low-challenge gas concentrations. Building and Environment, 80: 192–203.
Kowalczyk P, Miyawaki J, Azuma Y, Yoon S-H, Nakabayashi K, et al. (2017). Molecular simulation aided nanoporous carbon design for highly efficient low-concentrated formaldehyde capture. Carbon, 124: 152–160.
Krishna R (2012). Diffusion in porous crystalline materials. Chemical Society Reviews, 41: 3099–3118.
Krishna R, van Baten JM (2010). Hydrogen bonding effects in adsorption of water-alcohol mixtures in zeolites and the consequences for the characteristics of the Maxwell-Stefan diffusivities. Langmuir, 26: 10854–10867.
Langmuir I (1918). The adsorption of gases on plane surfaces of glass, mica and platinum. Journal of the American Chemical Society, 40: 1361–1403.
Lennard-Jones JE (1924). On the determination of molecular fields.—II. From the equation of state of a gas. Proceedings of the Royal Society A, 106(738): 463–477.
Li F, Jiang X, Zhao J, Zhang S (2015). Graphene oxide: A promising nanomaterial for energy and environmental applications. Nano Energy, 16: 488–515.
Liu L, Hu C, Nicholson D, Bhatia SK (2017a). Inhibitory effect of adsorbed water on the transport of methane in Carbon nanotubes. Langmuir, 33: 6280–6291.
Liu L, Tan S, Horikawa T, Do DD, Nicholson D, Liu J (2017b). Water adsorption on carbon—A review. Advances in Colloid and Interface Science, 250: 64–78.
Liu L, Zeng Y, Do DD, Nicholson D, Liu J (2017c). Development of averaged solid–fluid potential energies for layers and solids of various geometries and dimensionality. Adsorption: 1–9.
Liu L, Zhang H, Do DD, Nicholson D, Liu J (2017d). On the microscopic origin of the temperature evolution of isosteric heat for methane adsorption on graphite. Physical Chemistry Chemical Physics, 19: 27105–27115.
Medved I, Cerný R (2011). Surface diffusion in porous media: A critical review. Microporous and Mesoporous Materials, 142: 405–422.
Neimark AV, Ravikovitch PI (2001). Capillary condensation in MMS and pore structure characterization. Microporous and Mesoporous Materials, 44–45: 697–707.
Nguyen PTM, Do DD, Nicholson D (2012). Computer Simulation of Benzene–Water Mixture Adsorption in Graphitic Slit Pores. The Journal of Physical Chemistry C, 116: 13954–13963.
Nguyen VT, Horikawa T, Do DD, Nicholson D (2014). Water as a potential molecular probe for functional groups on carbon surfaces. Carbon, 67: 72–78.
Pei J, Zhang J (2010). Modeling of sorbent-based gas filters: Development, verification and experimental validation. Building Simulation, 3: 75–86.
Perreault F, Fonseca de Faria A, Elimelech M (2015). Environmental applications of graphene-based nanomaterials. Chemical Society Reviews, 44: 5861–5896.
Plazinski W, Rudzinski W, Plazinska A (2009). Theoretical models of sorption kinetics including a surface reaction mechanism: A review. Advances in Colloid and Interface Science, 152: 2–13.
Popescu RS, Blondeau P, Jouandon E, Costes JC, Fanlo JL (2013). Elemental modeling of adsorption filter efficiency for indoor air quality applications. Building and Environment, 66: 11–22.
Ruthven DM, Vidoni A (2012). ZLC diffusion measurements: Combined effect of surface resistance and internal diffusion. Chemical Engineering Science, 71: 1–4.
Schneider D, Kondrashova D, Valiullin R, Bunde A, Kärger J (2015). Mesopore-promoted transport in microporous materials. Chemie Ingenieur Technik, 87: 1794–1809.
Schneider D, Mehlhorn D, Zeigermann P, Kärger J, Valiullin R (2016). Transport properties of hierarchical micro-mesoporous materials. Chemical Society Reviews, 45: 3439–3467.
Sholl DS (2006). Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations. Accounts of Chemical Research, 39: 403–411.
Sidheswaran MA, Destaillats H, Sullivan DP, Cohn S, Fisk WJ (2012). Energy efficient indoor VOC air cleaning with activated carbon fiber (ACF) filters. Building and Environment, 47: 357–367.
Skoulidas AI, Sholl DS (2003). Molecular dynamics simulations of self-diffusivities, corrected diffusivities, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity. The Journal of Physical Chemistry A, 107: 10132–10141.
Smit B, Maesen TL (2008). Molecular simulations of zeolites: Adsorption, diffusion, and shape selectivity. Chemical Reviews, 108: 4125–4184.
Teixeira AR, Chang C-C, Coogan T, Kendall R, Fan W, Dauenhauer PJ (2013). Dominance of surface barriers in molecular transport through silicalite-1. The Journal of Physical Chemistry C, 117: 25545–25555.
Teixeira AR, Qi X, Chang C-C, Fan W, Conner WC, Dauenhauer PJ (2014). On asymmetric surface barriers in MFI zeolites revealed by frequency response. The Journal of Physical Chemistry C, 118: 22166–22180.
Thommes M (2010). Physical adsorption characterization of nanoporous materials. Chemie Ingenieur Technik, 82: 1059–1073.
Thommes M, Kaneko K, Neimark AV, Olivier JP, Rodriguez-Reinoso F, Rouquerol J, Sing KS (2015). Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report). Pure and Applied Chemistry, 87: 1051–1069.
Tien C (2008). Remarks on adsorption manuscripts revised and declined: An editorial. Journal of Hazardous Materials, 150: 2–3.
Valiullin R, Naumov S, Galvosas P, Kärger J, Woo H-J, Porcheron F, Monson PA (2006). Exploration of molecular dynamics during transient sorption of fluids in mesoporous materials. Nature, 443: 965–968.
Vattipalli V, Qi X, Dauenhauer PJ, Fan W (2016). Long walks in hierarchical porous materials due to combined surface and configurational diffusion. Chemistry of Materials, 28: 7852–7863.
Verstraeten WW, Neu JL, Williams JE, Bowman KW, Worden JR, Boersma KF (2015). Rapid increases in tropospheric ozone production and export from China. Nature Geoscience, 8: 690–695.
Whitaker S (1991). Role of the species momentum equation in the analysis of the Stefan diffusion tube. Industrial & Engineering Chemistry Research, 30: 978–983.
WHO (2010). Selected pollutants: WHO guideline for indoor air quality. Copenhagen: World Health Organization.
Yang S, Zhu Z, Wei F, Yang X (2017). Enhancement of formaldehyde removal by activated carbon fiber via in situ growth of carbon nanotubes. Building and Environment, 126: 27–33.
Zeng Y, Fan C, Do DD, Nicholson D (2014). Condensation and evaporation in slit-shaped pores: Effects of adsorbate layer structure and temperature. The Journal of Physical Chemistry C, 118: 3172–3180.
Zeng Y, Prasetyo L, Nguyen VT, Horikawa T, Do DD, Nicholson D (2015). Characterization of oxygen functional groups on carbon surfaces with water and methanol adsorption. Carbon, 81: 447–457.
Zhang Y, Mo J, Li Y, Sundell J, Wargocki P, et al. (2011). Can commonly-used fan-driven air cleaning technologies improve indoor air quality? A literature review. Atmospheric Environment, 45: 4329–4343.
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The research was supported by the national key project of the Ministry of Science and Technology, China, on “Green Buildings and Building Industrialization” through Grant No. 2016YFC0700500.
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Liu, L., Liu, J. & Pei, J. Towards a better understanding of adsorption of indoor air pollutants in porous media—From mechanistic model to molecular simulation. Build. Simul. 11, 997–1010 (2018). https://doi.org/10.1007/s12273-018-0445-9
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DOI: https://doi.org/10.1007/s12273-018-0445-9