Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K+ and Na+

Abstract

Abstract: A combination of molecular dynamics (MD) and density functional theory (DFT) calculations were used to study the hydration structures of K⁺ and Na⁺ ions under the confinement of 18-crown-6 in order to identify the role of water in the selectivity of 18-crown-6 towards K⁺.The radial distribution functions,coordination num-bers,orientation structures and interaction energies were analyzed to investigate the hydration of K⁺ and Na⁺ in 18-crown-6/cation complexes.All calculations of K⁺ and Na⁺ in bulk water were also conducted for comparison.The simulation results show that the orientation distributions of the water molecules in the first coordination shell of K⁺ are more sensitive to the confinement of 18-crown-6 than those of Na⁺.It is more favorable to confine a K⁺ in 18-crown-6 than a Na⁺ in terms of interaction energy.Good agreement is obtained between MD results and DFT results.

Key words: 18-crown-6, selectivity, molecular dynamics, density functional theory

摘要： A combination of molecular dynamics (MD) and density functional theory (DFT) calculations were used to study the hydration structures of K⁺ and Na⁺ ions under the confinement of 18-crown-6 in order to identify the role of water in the selectivity of 18-crown-6 towards K⁺.The radial distribution functions,coordination num-bers,orientation structures and interaction energies were analyzed to investigate the hydration of K⁺ and Na⁺ in 18-crown-6/cation complexes.All calculations of K⁺ and Na⁺ in bulk water were also conducted for comparison.The simulation results show that the orientation distributions of the water molecules in the first coordination shell of K⁺ are more sensitive to the confinement of 18-crown-6 than those of Na⁺.It is more favorable to confine a K⁺ in 18-crown-6 than a Na⁺ in terms of interaction energy.Good agreement is obtained between MD results and DFT results.

关键词: 18-crown-6, selectivity, molecular dynamics, density functional theory

GUO Xiaojing, ZHU Yudan, WEI Mingjie, WU Ximing, LÜ Linghong, LU Xiaohua. Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K⁺ and Na⁺[J]. , 2011, 19(2): 212-216.

郭晓静, 朱育丹, 魏明杰, 吴喜明, 吕玲红, 陆小华. Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K⁺ and Na⁺[J]. , 2011, 19(2): 212-216.

References

1 Cross, R., Sidorenko, A., Tagirov, L., Nanoscale Devices-Fundamentals and Applications, Springer, Dordrecht (2006).
2 Martin, F., Walczak, R., Boiarski, A., Cohen, M., West, T., Cosentino, C., Ferrari, M., “Tailoring width of microfabricated nanochannels to solute size can be used to control diffusion kinetics”, J Contr. Release, 102 (1), 123-133 (2005).
3 Noskov, S.Y., Roux, B., “Ion selectivity in potassium channels”, Biophys. Chem., 124 (3), 279-291 (2006).
4 Biggin, P.C., Smith, G.R., Shrivastava, I., Choe, S., Sansom, M.S.P., “Potassium and sodium ions in a potassium channel studied by molecular dynamics simulations”, Biochim. Biophys. Acta Biomembr., 1510 (1-2), 1-9 (2001).
5 Carrillo-Tripp, M., Saint-Martin, H., Ortega-Blake, I., “Minimalist molecular model for nanopore selectivity”, Phys. Rev. Lett., 93 (16), 168104-168107 (2004).
6 Ju, X.J., Liu, L., Xie, R., Niu, C.H., Chu, L.Y., “Dual thermo-responsive and ion-recognizable monodisperse microspheres”, Polymer, 50 (3), 922-929 (2009).
7 Horwitz, E.P., Dietz, M.L., Fisher, D.E., “SREX:A new process for the extraction and recovery of strontium from acidic nuclear waste streams”, Solvent Extr. Ion Exch., 9 (1), 1-25 (1991).
8 Liu, C., Walter, D., Neuhauser, D., Baer, R., “Molecular recognition and conductance in crown ethers”, J. Am. Chem. Soc., 125 (46), 13936-13937 (2003).
9 Troxler, L., Wipff, G., “Interfacial behavior of ionophoric systems:Molecular dynamics studies on 18-crown-6 and its complexes at the water-chloroform interface”, Anal. Sci., 14 (1), 43-56 (1998).
10 Li, F., Chen, Y., Sun, P., Zhang, M., Gao, Z., Zhan, D., Shao, Y., “Investigation of facilitated ion-transfer reactions at high driving force by scanning electrochemical microscopy”, J. Phys. Chem. B, 108 (10), 3295-3302 (2004).
11 Vayssiere, P., Wipff, G., “Ethers, crown ethers and 18-crown-6 K⁺ complexes at a water/SC-CO₂ interface:A molecular dynamics study”, Phys. Chem. Chem. Phys., 5 (1), 127-135 (2003).
12 Izatt, R.M., Rytting, J.H., Nelson, D.P., Haymore, B.L., Christensen, J.J., “Binding of alkai metal ions by cyclic polyethers:Significance in ion transport processes”, Science, 164, 443-444 (1969).
13 Glendening, E.D., Feller, D., Thompson, M.A., “An Ab initio investigation of the structure and alkali metal cation selectivity of 18-crown-6”, J. Am. Chem. Soc., 116 (23), 10657-10669 (1994).
14 More, M.B., Ray, D., Armentrout, P.B., “Intrinsic affinities of alkali cations for 15-crown-5 and 18-crown-6: Bond dissociation energies of gas-phase M⁺-crown ether complexes”, J. Am. Chem. Soc., 121 (2), 417-423 (1998).
15 Feller, D., “Ab initio study of M⁺:18-crown-6 microsolvation”, J. Phys. Chem. A, 101 (14), 2723-2731 (1997).
16 Armentrout, P.B., “Cation-ether complexes in the gas phase:Thermodynamic insight into molecular recognition”, Int. J. Mass Spectrom., 193 (2-3), 227-240 (1999).
17 Kim, H.S., “Monte Carlo simulation study of solvent effect on Δlog Ks of Rb⁺ and K⁺ ion to 18-crown-6”, J. Phys. Chem. B, 106 (44), 11579-11584 (2002).
18 Rodriguez, J.D., Vaden, T.D., Lisy, J.M., “Infrared spectroscopy of ionophore-model systems:Hydrated alkali metal ion 18-crown-6 ether complexes”, J. Am. Chem. Soc., 131 (47), 17277-17285 (2009).
19 Jiang, Y.X., Lee, A., Chen, J.Y., Cadene, M., Chait, B.T., MacKinnon, R., “The open pore conformation of potassium channels”, Nature, 417 (6888), 523-526 (2002).
20 Shao, Q., Zhou, J., Lu, L.H., Lu, X.H., Zhu, Y.D., Jiang, S.Y., “Anomalous hydration shell order of Na+and K⁺ inside carbon nanotubes”, Nano Lett., 9 (3), 989-994 (2009).
21 Zhu, Y.D., Guo, X.J., Shao, Q., Wei, M.J., Wu., X.M., Lu, L.H., Lu, X.H., “Molecular simulation study of the effect of inner wall modified groups on ionic hydration confined in carbon nanotube”, Fluid Phase Equil., 297 (2), 215-220 (2010).
22 Guo, X.J., Shao, Q., Lu, L.H., Zhu, Y.D., Wei, M.J., Lu, X.H., “Molecular dynamics simulation study of ionic hydration in negatively charged single-walled carbon nanotubes”, J. Nanosci. Nanotech., 10, 7620-7624 (2010).
23 Krongsuk, S., Kerdcharoen, T., Hannongbua, S., “The hydration structure of 18-crown-6/K⁺ complex as studied by Monte Carlo simulation using Ab initio fitted potential”, J. Mol. Graph Model., 25 (1), 55-60 (2006).
24 Hess, B., Kutzner, C., van der Spoel, D., Lindahl, E., “GROMACS 4:Algorithms for highly efficient, load-balanced, and scalable molecular simulation”, J. Chem. Theor. Comput., 4 (3), 435-447 (2008).
25 Weiner, S.J., Kollman, P.A., Nguyen, D.T., Case, D.A., “An all atom force field for simulations of proteins and nucleic acids”, J. Comput. Chem., 7 (2), 230-252 (1986).
26 Berendsen, H.J.C., Grigera, J.R., Straatsma, T.P., “The missing term in effective pair potentials”, J. Phys. Chem., 91 (24), 6269-6271 (1987).
27 Darden, T., York, D., Pedersen, L., “Particle mesh Ewald:An N·log(N) method for Ewald sums in large systems”, J. Chem. Phys., 98 (12), 10089-10092 (1993).
28 Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiNola, A., Haak, J.R., “Molecular dynamics with coupling to an external bath”, J. Chem. Phys., 81 (8), 3684-3690 (1984).
29 Ryckaert, J.P., Ciccotti, G., Berendsen, H.J.C., “Numerical integration of the Cartesian equations of motion of a system with constraints:Molecular dynamics of n-alkanes”, J. Comput. Phys., 23, 327-341 (1977).
30 Frisch, M.J., Gaussian 03, B.04 ed., Gaussian:Pittsburgh, PA (2003).
31 Zhou, J., Lu, X.H, Wang, Y.H., Shi, J., “Molecular dynamics study on ionic hydration”, Fluid Phase Equilib., 194-197, 257-270 (2002).
32 Koneshan, S., Rasaiah, J.C., Lynden-Bell, R.M., Lee, S.H., “Solvent structure, dynamics, and ion mobility in aqueous solutions at 25℃”, J. Phys. Chem., 102 (21), 4193-4204 (1998).
33 Dang, L.X., Kollman, P.A., “Free energy of association of the K⁺ :18-crown-6 complex in water:A new molecular dynamics study”, J. Phys. Chem., 99 (1), 55-58 (1995).
34 Shao, Q., Huang, L.L., Zhou, J., Lu, L.H., Zhang, L.Z., Lu, X.H., Jiang, S.Y., Gubbins, K.E., Shen, W.F., “Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes”, Phys. Chem. Chem. Phys., 10 (14), 1896-1906 (2008).
35 Liu, H.M., Jameson, C.J., Murad, S., “Molecular dynamics simulation of ion selectivity process in nanopores”, Mol. Simul., 34 (2), 169-175 (2008).

[1]	Qunfeng Zhang, Bingcheng Li, Yuan Zhou, Deshuo Zhang, Chunshan Lu, Feng Feng, Jinghui Lv, Qingtao Wang, Xiaonian Li. Regulation of the selective hydrogenation performance of sulfur-doped carbon-supported palladium on chloronitrobenzene [J]. Chinese Journal of Chemical Engineering, 2023, 58(6): 69-75.
[2]	Wende Tian, Jiawei Zhang, Zhe Cui, Haoran Zhang, Bin Liu. Microscopic mechanism study and process optimization of dimethyl carbonate production coupled biomass chemical looping gasification system [J]. Chinese Journal of Chemical Engineering, 2023, 58(6): 291-305.
[3]	Shanshan Mao, Tao Shen, Qing Zhao, Tong Han, Fan Ding, Xin Jin, Manglai Gao. Selective capture of silver ions from aqueous solution by series of azole derivatives-functionalized silica nanosheets [J]. Chinese Journal of Chemical Engineering, 2023, 57(5): 319-328.
[4]	Tutuk Djoko Kusworo, Monica Yulfarida, Andri Cahyo Kumoro, Dani Puji Utomo. Purification of bioethanol fermentation broth using hydrophilic PVA crosslinked PVDF-GO/TiO₂ membrane [J]. Chinese Journal of Chemical Engineering, 2023, 55(3): 123-136.
[5]	Fufeng Liu, Luying Jiang, Jingcheng Sang, Fuping Lu, Li Li. Molecular basis of cross-interactions between Aβ and Tau protofibrils probed by molecular simulations [J]. Chinese Journal of Chemical Engineering, 2023, 55(3): 173-180.
[6]	Zhongqi Ren, Jie Wang, Hewei Zhang, Fan Zhang, Shichao Tian, Zhiyong Zhou. Adsorption of rubidium ion from aqueous solution by surface ion imprinted materials [J]. Chinese Journal of Chemical Engineering, 2023, 54(2): 1-10.
[7]	Pan Huang, Zekai Zhang, Yuxin Chen, Changwei Liu, Yong Zhang, Cheng Lian, Yajun Ding, Honglai Liu. Multi-scale simulation of diffusion behavior of deterrent in propellant [J]. Chinese Journal of Chemical Engineering, 2023, 54(2): 29-35.
[8]	Jialei Sha, Chenyi Liu, Zhihong Ma, Weizhong Zheng, Weizhen Sun, Ling Zhao. Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation [J]. Chinese Journal of Chemical Engineering, 2023, 54(2): 44-52.
[9]	Guolang Zhou, Xiaowei Li, Linlin Chen, Guiling Luo, Jun Gu, Jie Zhu, Jiangtao Yu, Jingzhou Yin, Yanhong Chao, Wenshuai Zhu. Construction of porous disc-like lithium manganate for rapid and selective electrochemical lithium extraction from brine [J]. Chinese Journal of Chemical Engineering, 2023, 54(2): 316-322.
[10]	Monique Juna L. Leite, Ingrid Ramalho Marques, Mariane Carolina Proner, Pedro H.H. Araújo, Alan Ambrosi, Marco Di Luccio. Catalytically active membranes for esterification: A review [J]. Chinese Journal of Chemical Engineering, 2023, 53(1): 142-154.
[11]	Fang Chen, Tao Zhou, Lijie Li, Chongwei An, Jun Li, Duanlin Cao, Jianlong Wang. Morphology prediction of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model [J]. Chinese Journal of Chemical Engineering, 2023, 53(1): 181-193.
[12]	Fengfeng Gao, Jinhua Luo, Xuefeng Zhang, Xiaogang Hao, Guoqing Guan, Zhong Liu, Jun Li, Qinglong Luo. Electrodeposited iodide ions imprinted polypyrrole@bismuth oxyiodide film for an electrochemically switched renewable extractor towards iodide ions [J]. Chinese Journal of Chemical Engineering, 2022, 49(9): 161-169.
[13]	Wenjian Zhu, Xuhua Shen, Rui Ou, Manoj Murugesan, Aihua Yuan, Jianfeng Liu, Xiaocai Hu, Zhen Yang, Ming Shen, Fu Yang. Superhigh selective capture of volatile organic compounds exploiting cigarette butts-derived engineering carbonaceous adsorbent [J]. Chinese Journal of Chemical Engineering, 2022, 46(6): 194-206.
[14]	Jipeng Dong, Fei Wang, Guanghui Chen, Shougui Wang, Cailin Ji, Fei Gao. Fabrication of nickel oxide functionalized zeolite USY composite as a promising adsorbent for CO₂ capture [J]. Chinese Journal of Chemical Engineering, 2022, 46(6): 207-213.
[15]	Ding-Ming Xue, Wen-Juan Zhang, Xiao-Qin Liu, Shi-Chao Qi, Lin-Bing Sun. Fabrication of azobenzene-functionalized porous polymers for selective CO₂ capture [J]. Chinese Journal of Chemical Engineering, 2022, 43(3): 24-30.

Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K⁺ and Na⁺

Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K⁺ and Na⁺

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments