Paper Titles

Sustainable Approaches for the Fabrication of Nanocellulose-Polyamide Membrane Based on Waste Date Palm Leaves for Water Treatment
p.53

Cost-Effective Hydrothermal Synthesis of Luminescent Carbon Dots from Date Palm Midrib
p.75

Biomechanical Effects of Titanium Alloy Based Single versus Dual Cage Fusion Devices
p.83

Design, Processing, Testing and Characterizing for Orthodontics Material of Palm-Fibres Based Bio-Nanocomposite
p.95

The Effect of Combinations of Wall Materials on Encapsulation of Phenolic Contents from Extract of Clitoria ternatea
p.113

Crystal Structure, Hirshfeld Surface, and Antibacterial Properties of [Ni(4-AP)₄(NCS)₂] (AP = Aminopyridine)
p.123

Synthesis and Characterization of Ni(II) Complex with Terephthalate and Pyrazine Mixed Ligands by Solvothermal Method
p.135

Synthesis and Characterization of Hematite (α-Fe₂O₃) from Iron Sand Using Coprecipitation Method
p.145

Structure and Dynamics of Carbon Dioxide inside ”Hot” Ice with Cylindrical Channels
p.153

HomeKey Engineering MaterialsKey Engineering Materials Vol. 985Structure and Dynamics of Carbon Dioxide inside...

Structure and Dynamics of Carbon Dioxide inside ”Hot” Ice with Cylindrical Channels

Article Preview

Abstract:

Inclusion compound based on crystalline water is increasingly recognized as a promising solution for carbon dioxide (CO₂) capture, either for carbon sequestration from greenhouse gas emissions or for gas mixture separation. Molecular dynamics simulations revealed that water crystallizes into a novel porous structure in a carbon nanobrush environment even at room temperature, thus termed ”hot” ice whose structure code is dtc. This study employs a hybrid Grand Canonical/isothermal-isobaric Monte Carlo (GCMC) simulations to investigate CO₂ confinement inside the cylindrical channels of ice dtc structure. The results show that CO₂ occupancy, here expressed as CO₂-to-water mole ratio, is approximately 2:5 at maximum. The simulations also demonstrate the mechanical stability of ice dtc structure under positive pressures when its voids are filled with CO₂. Furthermore, molecular dynamics simulations are performed to provide molecular insights into the structures and dynamics of CO₂ inside the porous channels framework. The results show that CO₂ molecules form a bilayer structure inside the cylindrical channels, where certain molecule orientation angles are favored. Dynamics analysis shows that CO₂ molecules are relatively immobile in all directions at maximum occupancy.

You might also be interested in these eBooks

International Conference on Chemistry and Material Sciences (IC2MS)

Materials Synthesis and Application

Info:

Periodical:

Key Engineering Materials (Volume 985)

Pages:

153-162

DOI:

https://doi.org/10.4028/p-kW6DgR

Citation:

Cite this paper

Online since:

August 2024

Authors:

Muhammad Ruslan Novianto, Zubaidah Ningsih, Lukman Hakim*

Keywords:

Carbon Dioxide, Grand Canonical Monte Carlo, Ice Dtc, Inclusion Compound, Molecular Dynamics

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2024 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

* - Corresponding Author

[1] IPCC, Climate change 2007: Mitigation of climate change - Contribution of working group III to the fourth assessment report. 2007.

DOI: 10.1017/cbo9781107415416.001

[2] J. Fu, P. Li, Y. Lin, H. Du, H. Liu, W. Zhu, and H. Ren, "Fight for carbon neutrality with stateof-the-art negative carbon emission technologies," Eco-Environment and Health, vol. 1, no. 4, pp.259-279, 2022.

DOI: 10.1016/j.eehl.2022.11.005

[3] P. Smith, "Soil carbon sequestration and biochar as negative emission technologies," Global Change Biology, vol. 22, no. 3, pp.1315-1324, 2016.

DOI: 10.1111/gcb.13178

[4] K. S. Lackner, S. Brennan, J. M. Matter, A. H. Park, A. Wright, and B. Van Der Zwaan, "The urgency of the development of CO 2 capture from ambient air," Proceedings of the National Academy of Sciences of the United States of America, vol. 109, no. 33, pp.13156-13162, 2012.

DOI: 10.1073/pnas.1108765109

[5] D. Moreira and J. C. Pires, "Atmospheric CO2 capture by algae: Negative carbon dioxide emission path," Bioresource Technology, vol. 215, no. 2016, pp.371-379, 2016.

DOI: 10.1016/j.biortech.2016.03.060

[6] B. D. Bhide, A. Voskericyan, and S. A. Stern, "Hybrid processes for the removal of acid gases from natural gas," Journal of Membrane Science, vol. 140, pp.27-49, 1998.

DOI: 10.1016/s0376-7388(97)00257-3

[7] H. Ababneh, A. AlNouss, I. A. Karimi, and S. A. Al-Muhtaseb, "Natural gas sweetening using an energy-efficient, state-of-the-art, solid-vapor separation process," Energies, vol. 15, 2022.

DOI: 10.3390/en15145286

[8] S. J. Chen, Y. Fu, Y. X. Huang, Z. C. Tao, and M. Zhu, "Experimental investigation of co2 separation by adsorption methods in natural gas purification," Applied Energy, vol. 179, pp.329-337, 2016.

DOI: 10.1016/j.apenergy.2016.06.146

[9] A. M. Yousef, W. M. El-Maghlany, Y. A. Eldrainy, and A. Attia, "New approach for biogas purification using cryogenic separation and distillation process for co2 capture," Energy, vol. 156, pp.328-351, 2018.

DOI: 10.1016/j.energy.2018.05.106

[10] A. A. Olajire, "Co2 capture and separation technologies for end-of-pipe applications - a review," Energy, vol. 35, pp.2610-2628, 2010.

DOI: 10.1016/j.energy.2010.02.030

[11] J. Gholinezhad, A. Chapoy, and B. Tohidi, "Separation and capture of carbon dioxide from co2/h2 syngas mixture using semi-clathrate hydrates," Chemical Engineering Research and Design, vol. 89, pp.1747-1751, 2011.

DOI: 10.1016/j.cherd.2011.03.008

[12] S. Horii and R. Ohmura, "Continuous separation of co2 from a h2 + co2 gas mixture using clathrate hydrate," Applied Energy, vol. 225, pp.78-84, 2018.[13] M. Ricaurte, C. Dicharry, X. Renaud, and J.-P. Torré, "Combination of surfactants and organic compounds for boosting co2 separation from natural gas by clathrate hydrate formation," Fuel, vol. 122, pp.206-217, 2014.

DOI: 10.1016/j.fuel.2014.01.025

[14] E. D. S. Jr and C. A. Koh, Clathrate Hydrates of Natural Gases. CRC press, 2007.

[15] B. Castellani, "Potential pathway for reliable long-term co2 storage as clathrate hydrates in marine environments," Energies, vol. 16, 2023.

DOI: 10.3390/en16062856

[16] J. Michl, M. Sega, and C. Dellago, "Phase stability of the ice xvii-based co2 chiral hydrate from molecular dynamics simulations," The Journal of Chemical Physics, vol. 151, p.104502, 9 2019.

DOI: 10.1063/1.5116540

[17] I. P. Pradana, D. Mardiana, and L. Hakim, "Carbon dioxide occupancies inside ice xvii structure from grand-canonical monte carlo simulation," IOP Conference Series: Materials Science and Engineering, vol. 833, p.012035, 5 2020.

DOI: 10.1088/1757-899x/833/1/012035

[18] D. M. Amos, M.-E. Donnelly, P. Teeratchanan, C. L. Bull, A. Falenty, W. F. Kuhs, A. Hermann, and J. S. Loveday, "A chiral gas-hydrate structure common to the carbon dioxide-water and hydrogen-water systems," The Journal of Physical Chemistry Letters, vol. 8, pp.4295-4299, 9 2017.

DOI: 10.1021/acs.jpclett.7b01787

[19] L. del Rosso, M. Celli, and L. Ulivi, "New porous water ice metastable at atmospheric pressure obtained by emptying a hydrogen-filled ice," Nature Communications, vol. 7, p.13394, 2016.

DOI: 10.1038/ncomms13394

[20] M. Matsumoto, T. Yagasaki, and H. Tanaka, "Formation of hot ice caused by carbon nanobrushes. ii. dependency on the radius of nanotubes," The Journal of Chemical Physics, vol. 154, p.094502, 3 2021.

DOI: 10.1063/5.0044300

[21] T. Yagasaki, M. Yamasaki, M. Matsumoto, and H. Tanaka, "Formation of hot ice caused by carbon nanobrushes," The Journal of Chemical Physics, vol. 151, p.064702, 8 2019.

DOI: 10.1063/1.5111843

[22] T. Matsui, M. Hirata, T. Yagasaki, M. Matsumoto, and H. Tanaka, "Communication: Hypothetical ultralow-density ice polymorphs," The Journal of Chemical Physics, vol. 147, p.91101, 2017.

DOI: 10.1063/1.4994757

[23] T. Matsui, T. Yagasaki, M. Matsumoto, and H. Tanaka, "Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability," The Journal of Chemical Physics, vol. 150, p.41102, 2019.

DOI: 10.1063/1.5083021

[24] L. Hakim, K. Koga, and H. Tanaka, "Phase behavior of different forms of ice filled with hydrogen molecules," Physical Review Letters, vol. 104, p.115701, 3 2010.

DOI: 10.1103/physrevlett.104.115701

[25] L. Hakim, K. Koga, and H. Tanaka, "Novel neon-hydrate of cubic ice structure," Physica A: Statistical Mechanics and its Applications, vol. 389, pp.1834-1838, 5 2010.

DOI: 10.1016/j.physa.2009.12.021

[26] L. Hakim, K. Koga, and H. Tanaka, "Thermodynamic stability of hydrogen hydrates of ice ic and ii structures," Phys. Rev. B, vol. 82, p.144105, Oct 2010.

[27] L. Hakim, M. Matsumoto, K. Koga, and H. Tanaka, "Inclusion of neon inside ice ic and its influence to the ice structure," Journal of the Physical Society of Japan, vol. 81, p.18, 11 2012.

DOI: 10.1143/jpsjs.81sa.sa018

[28] M. Matsuo, Y. Takii, M. Matsumoto, and H. Tanaka, "On the occupancy of carbon dioxide clathrate hydrates: Grandcanonical monte carlo simulations," Journal of the Physical Society of Japan, vol. 81, p. SA027, 1 2012.

DOI: 10.1143/JPSJS.81SA.SA027

[29] U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, "A smooth particle mesh ewald method," The Journal of Chemical Physics, vol. 103, pp.8577-8593, 11 1995.[30] Z. Zhang and Z. Duan, "An optimized molecular potential for carbon dioxide," The Journal of Chemical Physics, vol. 122, p.214507, 6 2005.

DOI: 10.1063/1.470117

[31] J. L. F. Abascal and C. Vega, "A general purpose model for the condensed phases of water: Tip4p/2005," The Journal of Chemical Physics, vol. 123, p.234505, 12 2005.

DOI: 10.1063/1.2121687

[32] D.-M. DUH, D. HENDERSON, and R. L. ROWLEY, "Some effects of deviations from the lorentz-berthelot combining rules for mixtures of lennard-jones fluids," Molecular Physics, vol. 91, pp.1143-1147, 1997.

DOI: 10.1080/00268979709482801

[33] M. Matsumoto, T. Yagasaki, and H. Tanaka, "Genice: Hydrogen-disordered ice generator," Journal of Computational Chemistry, vol. 39, pp.61-64, 2018.

DOI: 10.1002/jcc.25077

[34] M. Matsumoto, T. Yagasaki, and H. Tanaka, "Novel algorithm to generate hydrogen-disordered ice structures," Journal of Chemical Information and Modeling, vol. 61, pp.2542-2546, 11 2021.

DOI: 10.1021/acs.jcim.1c00440

[35] J. D. Bernal and R. H. Fowler, "A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions," The Journal of Chemical Physics, vol. 1, pp.515-548, 11 2004.

DOI: 10.1063/1.1749327

[36] M. Parrinello and A. Rahman, "Polymorphic transitions in single crystals: A new molecular dynamics method," Journal of Applied Physics, vol. 52, pp.7182-7190, 12 1981.

DOI: 10.1063/1.328693

[37] W. G. Hoover, "Canonical dynamics: Equilibrium phase-space distributions," Physical Review A, vol. 31, pp.1695-1697, 3 1985.

DOI: 10.1103/physreva.31.1695

[38] S. Nosé, "A unified formulation of the constant temperature molecular dynamics methods," The Journal of Chemical Physics, vol. 81, pp.511-519, 7 1984.

DOI: 10.1063/1.447334

[39] M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, and E. Lindahl, "Gromacs: High performance molecular simulations through multi-level parallelism from laptops to supercomputers," SoftwareX, vol. 1-2, pp.19-25, 2015.

DOI: 10.1016/j.softx.2015.06.001

[40] H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, "Molecular dynamics with coupling to an external bath," The Journal of Chemical Physics, vol. 81, pp.3684-3690, 10 1984.

DOI: 10.1063/1.448118

[41] W. Lu, H. Guo, I. Chou, R. Burruss, and L. Li, "Determination of diffusion coefficients of carbon dioxide in water between 268 and 473k in a high-pressure capillary optical cell with in situ raman spectroscopic measurements," Geochimica et Cosmochimica Acta, vol. 115, pp.183-204, 2013.

DOI: 10.1016/j.gca.2013.04.010