Abstract
Graphynes are a family of porous carbon allotropes that are viewed as ideal 2D nanofilters. In this present work, the authors have modified the Improved Lennard-Jones (ILJ) semi-empirical potential used in the previous works by adding the induction term (iind) to define the full interaction. The evaluation of the computational cost was done comparing ILJ vs ILJ-iind and analyzing the adsorption of 1 gas (CO\(_{2}\)) and a small mixture of gases containing CO\(_{2}\), N\(_{2}\) and H\(_{2}\)O. The computational time of the different calculations is compared and possible improvements of the potential models are discussed.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
United States Environmental Protection Agency (US EPA): Climate Change Indicators in the United States: Global Greenhouse Gas Emissions (2016). http://www.epa.gov/climate-indicators. Accessed Feb 2019
Smit, B.: Carbon capture and storage: introductory lecture. Faraday Discuss. 192, 9–25 (2016). https://doi.org/10.1039/C6FD00148C
World Resources Institute (WRI): Climate Analysis Indicators Tool (CAIT) 2.0: WRI’s climate data explorer. http://cait.wri.org. Accessed 28 Feb 2019
Falcinelli, S., et al.: Methane production by CO\(_{2}\) hydrogenation reaction with and without solid phase catalysis. Fuel 209, 802–811 (2017). https://doi.org/10.1016/j.fuel.2017.07.109
Heijkers, S., Martini, L.M., Dilecce, G., Tosi, P., Bogaerts, A.: Nanosecond pulsed discharge for CO\(_{2}\) conversion: kinetic modeling to elucidate the chemistry and improve the performance. J. Phys. Chem. C 123(19), 12104–12116 (2019). https://doi.org/10.1021/acs.jpcc.9b01543
Falcinelli, S.: Fuel production from waste CO\(_{2}\) using renewable energies. Catal. Today 348, 95–101 (2020). https://doi.org/10.1016/j.cattod.2019.08.041
Song, C., et al.: Tri-reforming of methane over Ni catalysts for CO\(_{2}\) conversion to Syngas with desired H\(_{2}\)/CO ratios using flue gas of power plants without CO\(_{2}\) separation. In: Carbon Dioxide Utilization for Global Sustainability, Studies in Surface Science and Catalysis, vol. 153, pp. 315–322. Elsevier (2004). https://doi.org/10.1016/S0167-2991(04)80270-2
Huck, J.M., et al.: Evaluating different classes of porous materials for carbon capture. Energy Environ. Sci. 7, 4132–4146 (2014). https://doi.org/10.1039/C4EE02636E
Bui, M., et al.: Carbon capture and storage (CCS): the way forward. Energy Environ. Sci. 11, 1062–1176 (2018). https://doi.org/10.1039/C7EE02342A
Li, J.R., et al.: Porous materials with pre-designed single-molecule traps for CO\(_{2}\) selective adsorption. Nat. Commun. 4, 1538 (2014). https://doi.org/10.1038/ncomms2552
Celiberto, R., et al.: Atomic and molecular data for spacecraft re-entry plasmas. Plasma Sources Sci. Technol. 25(3), 033004 (2016)
Srinivas, G., Krungleviciute, V., Guo, Z.X., Yildirim, T.: Exceptional CO\(_{2}\) capture in a hierarchically porous carbon with simultaneous high surface area and pore volume. Energy Environ. Sci. 7, 335–342 (2014). https://doi.org/10.1039/C3EE42918K
Ganesan, A., Shaijumon, M.: Activated graphene-derived porous carbon with exceptional gas adsorption properties. Microporous Mesoporous Mater. 220, 21–27 (2015). https://doi.org/10.1016/j.micromeso.2015.08.021
Ghosh, S., Sevilla, M., Fuertes, A.B., Andreoli, E., Ho, J., Barron, A.R.: Defining a performance map of porous carbon sorbents for high-pressure carbon dioxide uptake and carbon dioxide-methane selectivity. J. Mater. Chem. A 4, 14739–14751 (2016). https://doi.org/10.1039/C6TA04936B
Kim, J., Lin, L.C., Swisher, J.A., Haranczyk, M., Smit, B.: Predicting large CO\(_{2}\) adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture. J. Am. Chem. Soc. 134(46), 18940–18943 (2012). https://doi.org/10.1021/ja309818u
Liu, B., Smit, B.: Molecular simulation studies of separation of CO\(_{2}\)/N\(_{2}\), CO\(_{2}\)/CH\(_{4}\), and CH\(_{4}\)/N\(_{2}\) by ZIFs. J. Phys. Chem. C 114(18), 8515–8522 (2010). https://doi.org/10.1021/jp101531m
Lin, L.C., et al.: Understanding CO\(_{2}\) dynamics in metal-organic frameworks with open metal sites. Angew. Chem. Int. Ed. 52(16), 4410–4413 (2013). https://doi.org/10.1002/anie.201300446
Schrier, J.: Carbon dioxide separation with a two-dimensional polymer membrane. ACS Appl. Mater. Interfaces 4(7), 3745–3752 (2012). https://doi.org/10.1021/am300867d
Xiang, Z., et al.: Systematic tuning and multifunctionalization of covalent organic polymers for enhanced carbon capture. J. Am. Chem. Soc. 137(41), 13301–13307 (2015). https://doi.org/10.1021/jacs.5b06266
Liu, H., et al.: A hybrid absorption-adsorption method to efficiently capture carbon. Nat. Commun. 5, 5147 (2014). https://doi.org/10.1038/ncomms6147
DuBay, K.H., Hall, M.L., Hughes, T.F., Wu, C., Reichman, D.R., Friesner, R.A.: Accurate force field development for modeling conjugated polymers. J. Chem. Theory Comput. 8(11), 4556–4569 (2012). https://doi.org/10.1021/ct300175w
Bartolomei, M., Carmona-Novillo, E., Giorgi, G.: First principles investigation of hydrogen physical adsorption on graphynes’ layers. Carbon 95, 1076–1081 (2015). https://doi.org/10.1016/j.carbon.2015.08.118
Du, H., Li, J., Zhang, J., Su, G., Li, X., Zhao, Y.: Separation of hydrogen and nitrogen gases with porous graphene membrane. J. Phys. Chem. C 115(47), 23261–23266 (2011). https://doi.org/10.1021/jp206258u
Lombardi, A., Lago, N.F., Laganà, A., Pirani, F., Falcinelli, S.: A bond-bond portable approach to intermolecular interactions: simulations for n-methylacetamide and carbon dioxide dimers. In: Murgante, B., et al. (eds.) ICCSA 2012. LNCS, vol. 7333, pp. 387–400. Springer, Heidelberg (2012). https://doi.org/10.1007/978-3-642-31125-3_30
Lombardi, A., Faginas-Lago, N., Pacifici, L., Costantini, A.: Modeling of energy transfer from vibrationally excited CO\(_{2}\) molecules: cross sections and probabilities for kinetic modeling of atmospheres, flows, and plasmas. J. Phys. Chem. A 117(45), 11430–11440 (2013). https://doi.org/10.1021/jp408522m
Falcinelli, S., et al.: Modeling the intermolecular interactions and characterization of the dynamics of collisional autoionization processes. In: Murgante, B., et al. (eds.) ICCSA 2013. LNCS, vol. 7971, pp. 69–83. Springer, Heidelberg (2013). https://doi.org/10.1007/978-3-642-39637-3_6
Faginas-Lago, N., Laganà, A., Gargano, R., Barreto, P.: On the semiclassical initial value calculation of thermal rate coefficients for the N + N\(_{2}\) reaction. J. Chem. Phys. 125(11), 114311 (2006). https://doi.org/10.1063/1.2345363
Laganà, A., Faginas-Lago, N., Rampino, S., Huarte-Larrañaga, F., García, E.: Thermal rate coefficients in collinear versus bent transition state reactions: the N + N\(_{2}\) case study. Phys. Scr. 78(5), 058116 (2008). https://doi.org/10.1088/0031-8949/78/05/058116
Rampino, S., Faginas-Lago, N., Laganà, A., Huarte-Larrañaga, F.: An extension of the grid empowered molecular simulator to quantum reactive scattering. J. Comput. Chem. 33(6), 708–714 (2012). https://doi.org/10.1002/jcc.22878
Laganà, A., Crocchianti, S., Faginas-Lago, N., Pacifici, L., Ferraro, G.: A nonorthogonal coordinate approach to atom-diatom parallel reactive scattering calculations. Collect. Czech. Chem. Commun. 68(2), 307–330 (2003). https://doi.org/10.1135/cccc20030307
Faginas-Lago, N., Lombardi, A., Pacifici, L., Costantini, A.: Design and implementation of a Grid application for direct calculations of reactive rates. Comput. Theor. Chem. 1022, 103–107 (2013). https://doi.org/10.1016/j.comptc.2013.08.014
Lombardi, A., Faginas-Lago, N., Laganà, A.: Grid calculation tools for massive applications of collision dynamics simulations: carbon dioxide energy transfer. In: Murgante, B., et al. (eds.) ICCSA 2014. LNCS, vol. 8579, pp. 627–639. Springer, Cham (2014). https://doi.org/10.1007/978-3-319-09144-0_43
Rappe, A.K., Casewit, C.J., Colwell, K.S., Goddard, W.A., Skiff, W.M.: UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114(25), 10024–10035 (1992). https://doi.org/10.1021/ja00051a040
Pearlman, D., et al.: AMBER. A package of computer-programs for applying molecular mechanics, normal-mode analysis, molecular-dynamics and free-energy calculations to simulate the structural and energetic properties of molecules. Compute. Phys. Commun. 91, 1–41 (1995). https://doi.org/10.1016/0010-4655(95)00041-D
Lim, J.R., Yang, C.T., Kim, J., Lin, L.C.: Transferability of CO\(_{2}\) force fields for prediction of adsorption properties in all-silica zeolites. J. Phys. Chem. C 122(20), 10892–10903 (2018). https://doi.org/10.1021/acs.jpcc.8b02208
Boyd, P.G., Moosavi, S.M., Witman, M., Smit, B.: Force-field prediction of materials properties in metal-organic frameworks. J. Phys. Chem. Lett. 8(2), 357–363 (2017). https://doi.org/10.1021/acs.jpclett.6b02532
Lin, L.C., Lee, K., Gagliardi, L., Neaton, J.B., Smit, B.: Force-field development from electronic structure calculations with periodic boundary conditions: applications to gaseous adsorption and transport in metal-organic frameworks. J. Chem. Theory Comput. 10(4), 1477–1488 (2014). https://doi.org/10.1021/ct500094w
Vekeman, J., García Cuesta, I., Faginas-Lago, N., Wilson, J., Sánchez-Marín, J., Sánchez de Merás, A.: Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks. Phys. Chem. Chem. Phys. (18), 25518–25530 (2018). https://doi.org/10.1039/C8CP03652G
Lombardi, A., Faginas-Lago, N., Pacifici, L., Grossi, G.: Energy transfer upon collision of selectively excited CO\(_{2}\) molecules: state-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows. J. Chem. Phys. 143(3), 034307 (2015). https://doi.org/10.1063/1.4926880
Faginas-Lago, N., Albertí, M., Costantini, A., Laganà, A., Lombardi, A., Pacifici, L.: An innovative synergistic grid approach to the computational study of protein aggregation mechanisms. J. Mol. Model. 20(7), 1–9 (2014). https://doi.org/10.1007/s00894-014-2226-4
Faginas-Lago, N., Huarte-Larrañaga, F., Laganà, A.: Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N\(_{2}\). Chem. Phys. Lett. 464(4–6), 249–255 (2008). https://doi.org/10.1016/j.cplett.2008.09.008
Apriliyanto, Y.B., et al.: Nanostructure selectivity for molecular adsorption and separation: the case of graphyne layers. J. Phys. Chem. C 122(28), 16195–16208 (2018). https://doi.org/10.1021/acs.jpcc.8b04960
Faginas-Lago, N., Yeni, D., Huarte, F., Wang, Y., Alcamí, M., Martin, F.: Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics. J. Phys. Chem. A 120(32), 6451–6458 (2016). https://doi.org/10.1021/acs.jpca.5b12574
Yeamin, M.B., Faginas-Lago, N., Albertí, M., García Cuesta, I., Sánchez-Marín, J., Sánchez de Merás, A.: Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study. RSC Adv. 4, 54447–54453 (2014). https://doi.org/10.1039/C4RA08487J
Faginas-Lago, N., Apriliyanto, Y.B., Lombardi, A.: Molecular simulations of CO\(_{2}\)/N\(_{2}\)/H\(_{2}\)O gaseous mixture separation in graphtriyne membrane. In: Misra, S., et al. (eds.) ICCSA 2019. LNCS, vol. 11624, pp. 374–387. Springer, Cham (2019). https://doi.org/10.1007/978-3-030-24311-1_27
James, A., et al.: Graphynes: indispensable nanoporous architectures in carbon flatland. RSC Adv. 8, 22998–23018 (2018). https://doi.org/10.1039/C8RA03715A
Bartolomei, M., Giorgi, G.: A novel nanoporous graphite based on graphynes: first-principles structure and carbon dioxide preferential physisorption. ACS Appl. Mater. Interfaces 8(41), 27996–28003 (2016). https://doi.org/10.1021/acsami.6b08743
Lombardi, A., Pirani, F., Laganà, A., Bartolomei, M.: Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO\(_{2}\)-N\(_{2}\) collisions: selectivity control by the anisotropy of the interaction. J. Comput. Chem. 37(16), 1463–1475 (2016). https://doi.org/10.1002/jcc.24359
Bartolomei, M., Pirani, F., Laganà, A., Lombardi, A.: A full dimensional grid empowered simulation of the CO\(_{2}\) + CO\(_{2}\) processes. J. Comput. Chem. 33(22), 1806–1819 (2012). https://doi.org/10.1002/jcc.23010
Albertí, M., Aguilar, A., Cappelletti, D., Laganà, A., Pirani, F.: On the development of an effective model potential to describe water interaction in neutral and ionic clusters. Int. J. Mass Spectrom. 280, 50–56 (2009). https://doi.org/10.1016/j.ijms.2008.07.018
Albertí, M., Pirani, F., Laganà, A.: Carbon dioxide clathrate hydrates: selective role of intermolecular interactions and action of the SDS catalyst. J. Phys. Chem. A 117(32), 6991–7000 (2013). https://doi.org/10.1021/jp3126158
Pirani, P., Brizi, S., Roncaratti, L., Casavecchia, P., Cappelletti, D., Vecchiocattivi, F.: Beyond the lennard-jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations. Phys. Chem. Chem. Phys. 10, 5489–5503 (2008). https://doi.org/10.1039/B808524B
Lombardi, A., Laganà, A., Pirani, F., Palazzetti, F., Lago, N.F.: Carbon oxides in gas flows and earth and planetary atmospheres: state-to-state simulations of energy transfer and dissociation reactions. In: Murgante, B., et al. (eds.) ICCSA 2013. LNCS, vol. 7972, pp. 17–31. Springer, Heidelberg (2013). https://doi.org/10.1007/978-3-642-39643-4_2
Lago, N.F., Albertí, M., Laganà, A., Lombardi, A., Pacifici, L., Costantini, A.: The molecular stirrer catalytic effect in methane ice formation. In: Murgante, B., et al. (eds.) ICCSA 2014. LNCS, vol. 8579, pp. 585–600. Springer, Cham (2014). https://doi.org/10.1007/978-3-319-09144-0_40
Faginas Lago, N., Albertí, M., Lombardi, A., Pirani, F.: A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations. Theoret. Chem. Acc. 135(7), 1–9 (2016). https://doi.org/10.1007/s00214-016-1914-9
Faginas-Lago, N., Albertí, M., Laganà, A., Lombardi, A.: Ion-water cluster molecular dynamics using a semiempirical intermolecular potential. In: Gervasi, O., et al. (eds.) ICCSA 2015. LNCS, vol. 9156, pp. 355–370. Springer, Cham (2015). https://doi.org/10.1007/978-3-319-21407-8_26
Lago, N.F., Albertí, M., Laganà, A., Lombardi, A.: Water (H\(_{2}\)O)\(_{m}\) or Benzene (C\(_{6}\)H\(_{6}\))\(_{n}\) Aggregates to Solvate the K\(^{+}\)? In: Murgante, B., et al. (eds.) ICCSA 2013. LNCS, vol. 7971, pp. 1–15. Springer, Heidelberg (2013). https://doi.org/10.1007/978-3-642-39637-3_1
Faginas-Lago, N., Lombardi, A., Albertí, M., Grossi, G.: Accurate analytic intermolecular potential for the simulation of Na\(^{+}\) and K\(^{+}\) ion hydration in liquid water. J. Mol. Liq. 204, 192–197 (2015). https://doi.org/10.1016/j.molliq.2015.01.029
Lombardi, A., Faginas-Lago, N., Gaia, G., Federico, P., Aquilanti, V.: Collisional energy exchange in CO\(_2\)–N\(_2\) gaseous mixtures. In: Gervasi, O., et al. (eds.) ICCSA 2016. LNCS, vol. 9786, pp. 246–257. Springer, Cham (2016). https://doi.org/10.1007/978-3-319-42085-1_19
Albertí, M., Faginas-Lago, N.: Ion size influence on the Ar solvation shells of M\(^{+}\)C\(_{6}\)F\(_{6}\) clusters (M = Na, K, Rb, Cs). J. Phys. Chem. A 116(12), 3094–3102 (2012). https://doi.org/10.1021/jp300156k
Pirani, F., Albertí, M., Castro, A., Moix Teixidor, M., Cappelletti, D.: Atom-bond pairwise additive representation for intermolecular potential energy surfaces. Chem. Phys. Lett. 394(1–3), 37–44 (2004). https://doi.org/10.1016/j.cplett.2004.06.100
Pacifici, L., Verdicchio, M., Faginas-Lago, N., Lombardi, A., Costantini, A.: A high-level ab initio study of the N\(_2\) + N\(_2\) reaction channel. J. Comput. Chem. 34(31), 2668–2676 (2013). https://doi.org/10.1002/jcc.23415
Smith, W., Yong, C., Rodger, P.: DL\(\_\)POLY: application to molecularsimulation. Mol. Simul. 28(5), 385–471 (2002).https://doi.org/10.1080/08927020290018769. http://www.cse.clrc.ac.uk/ccg/software/DL_POLY/index.shtm
Acknowledgements
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska Curie grant agreement No 811312 for the project “Astro-Chemical Origins” (ACO). E. V. F. A thanks the Herla Project (http://hscw.herla.unipg.it) - Università degli Studi di Perugia for allocated computing time. N. F.-L and A. L. thanks MIUR and the University of Perugia for the financial support of the AMIS project through the “Dipartimenti di Eccellenza” programme. N. F.-L and A. L. also acknowledges the Fondo Ricerca di Base 2017 (RICBASE2017BALUCANI) del Dipartimento di Chimica, Biologia e Biotecnologie della Università di Perugia for financial support. A. L. acknowledges financial support from MIUR PRIN 2015 (contract 2015F59J3R 002).
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2020 Springer Nature Switzerland AG
About this paper
Cite this paper
de Aragão, E.V.F., Faginas-Lago, N., Apriliyanto, Y.B., Lombardi, A. (2020). Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science(), vol 12255. Springer, Cham. https://doi.org/10.1007/978-3-030-58820-5_38
Download citation
DOI: https://doi.org/10.1007/978-3-030-58820-5_38
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-58819-9
Online ISBN: 978-3-030-58820-5
eBook Packages: Computer ScienceComputer Science (R0)