多角度数理模拟在电容去离子中的前沿应用

doi:10.3866/PKU.WHXB202311026

Abstract

Abstract:

Capacitive deionization (CDI) technology is considered to be an emerging water treatment technology in the 21st century, owing to its low energy consumption, absence of secondary pollution, and straightforward operation. The advancement of basic theory and computer science has facilitated the use of multi-angle numerical simulations for CDI. However, due to errors in experimental methods, a direct understanding of mechanisms such as the kinetic characteristics of ion diffusion inside electrode materials, structural evolution during charging and discharging, and the intrinsic connection between potentials and structures is lacking. Existing experimental methods fall short of providing clear theoretical explanations for these phenomena. In contrast, numerical simulations offer a better comprehension of the chemical and electrochemical evolution in CDI. Beyond electrode materials, the device configuration of CDI significantly impacts its performance. Utilizing numerical simulations to study the optimal device configuration is expected to enhance economic efficiency and promote the practical application of CDI. While current reviews of CDI focus primarily on electrode materials and device configurations, there is a dearth of comprehensive reviews on cutting-edge numerical simulation research in the CDI field. This review commences with the earliest continuous-scale model used to describe the dynamic process of CDI. It systematically categorizes multi-angle numerical simulations in CDI, summarizes the strengths and weaknesses of different numerical simulation methods, and anticipates future development directions. Continuous-scale models accurately characterize the ion dynamics of CDI, determining rate and process constraints. Pore-scale models analyze the microstructure of porous media, obviating the need for empirical formulas to preset transport parameters for continuous-scale models. Researchers have introduced molecular dynamics simulation and density functional theory into CDI research, effectively analyzing the influence of structural features at the molecular/atomic level of electrode materials on the CDI system. This aids researchers in enhancing the efficacy and ionic selectivity of CDI electrode materials through pore engineering, defect engineering, and electrochemical microcosmic modulation engineering. Finite element analysis guides improvements in ion diffusion and stability of electrode materials, while computational fluid dynamics provides references for designing high-performance CDI devices. Data-driven machine learning excels in handling nonlinear data and uncovering complex mechanisms of CDI water treatment processes, while digital twin technology can reduce operation and maintenance costs of CDI. Considering costs in practical applications, techno-economic analysis plays a pivotal role in promoting the practical application of CDI technology. This review, the first of its kind, provides an essential theoretical foundation and research ideas for the new paradigm of CDI research by summarizing the advantages and disadvantages of different numerical simulation methods and offering insights into cutting-edge perspectives in the field of CDI.

Key words: Capacitive deionization, Molecular dynamics, Density functional theory, Finite element analysis, Machine learning

Xiaochen Zhang, Fei Yu, Jie Ma. Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization[J]. Acta Phys. -Chim. Sin. 2024, 40(11), 2311026. doi: 10.3866/PKU.WHXB202311026

Figures/Tables 9

Fig 1

Table 1

Advantages and disadvantages of different numerical simulation methods in CDI studies."

Numerical simulation method	Advantage	Disadvantage
Continuous-scale model	Allows effective characterization of the ionodynamic processes of CDI and identification of the conditions that limit its rate and course.	The material microstructure is drastically simplified, requiring the use of semi-empirical formulas to describe reaction kinetics.
Pore-scale model	The microscopic porous structure of the porous medium is clearly resolved, eliminating the need for empirical formulas to preset transport parameters.	The number of working groups conducting related research is still small, and the applicability of different electrode materials remains to be examined.
Molecular dynamics	Can be used to explain the coupling between ion dynamics, charge compensation mechanisms and CDI performance and ion selectivity.	Empirical parameters are needed to calculate pairing potentials and forces that do not explicitly capture electron degrees of freedom.
Density functional theory	It can be used to explain the CDI mechanism of various electrode materials, and at the same time can provide information reference for material design.	Are computationally intensive tasks that take up a lot of computational resources.
Finite element analysis	A powerful tool for revealing the relationship between structural properties of electrode materials during ion removal and optimizing CDI process parameters.	Models are approximations of real objects, so accuracy is limited.
Computational fluid dynamics	A spatio-temporal quantitative portrayal of the three-dimensional flow field using a combination of computerized numerical calculations and graphical presentations.	Mathematical models are often complex nonlinear partial differential equations that require higher performance computer processors with limited modeling accuracy.
Machine learning	Data-driven machine learning has particular strengths in handling nonlinear data and revealing complex mechanisms of water treatment processes.	“Catastrophic forgetting” effect could crash machine learning models.
Techno-economic analysis	It is possible to derive the optimal combination of technical and economic aspects of CDI to achieve the best technical and economic results.	Relevant research is still quite scarce and there is a lack of a harmonized and standardized institutional framework.

Table 1

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References 187

1	Rodell M.; Famiglietti J. S.; Wiese D. N.; Reager J. T.; Beaudoing H. K.; Landerer F. W.; Lo M. H. Nature 2018, 557(7707), 651. doi: 10.1038/s41586-018-0123-1
2	AlMarzooqi F. A.; Al Ghaferi A. A.; Saadat I.; Hilal N. Desalination 2014, 342, 3. doi: 10.1016/j.desal.2014.02.031
3	Shannon M. A.; Bohn P. W.; Elimelech M.; Georgiadis J. G.; Mariñas B. J.; Mayes A. M. Nature 2008, 452(7185), 301. doi: 10.1038/nature06599
4	Elimelech M.; Phillip W. A. Science 2011, 333(6043), 712. doi: 10.1126/science.1200488
5	Li Y.; Hu X. S.; Huang J. W.; Wang L.; She H. D.; Wang Q. Z. Acta Phys. -Chim. Sin. 2021, 37(8), 2009022. doi: 10.3866/PKU.WHXB202009022
	李艳; 胡星盛; 黄静伟; 王磊; 佘厚德; 王其召. 物理化学学报, 2021, 37(8), 2009022. doi: 10.3866/PKU.WHXB202009022
6	Wang W. L.; Zhang H. C.; Chen Y. G.; Shi H. F. Acta Phys. -Chim. Sin. 2022, 38(7), 2201008. doi: 10.3866/PKU.WHXB202201008
	王文亮; 张灏纯; 陈义钢; 史海峰. 物理化学学报, 2022, 38(7), 2201008. doi: 10.3866/PKU.WHXB202201008
7	Zhou L.; Li Y. F.; Zhang Y. K.; Qiu L. W.; Xing Y. Acta Phys. -Chim. Sin. 2022, 38(7), 2112027. doi: 10.3866/PKU.WHXB202112027
	周亮; 李云锋; 张永康; 秋列维; 邢艳. 物理化学学报, 2022, 38(7), 2112027. doi: 10.3866/PKU.WHXB202112027
8	Chen Q.; Zhao J.; Cheng H. H.; Qu L. T. Acta Phys. -Chim. Sin. 2022, 38(1), 2101020. doi: 10.3866/PKU.WHXB202101020
	陈清; 赵健; 程虎虎; 曲良体. 物理化学学报, 2022, 38(1), 2101020. doi: 10.3866/PKU.WHXB202101020
9	Chang M. K.; Hu N.; Li Y.; Xian D. F.; Zhou W. Q.; Wang J. Y.; Shi Y. L.; Liu C. L. Acta Phys. -Chim. Sin. 2022, 38(3), 2003031. doi: 10.3866/PKU.WHXB202003031
	常明凯; 胡娜; 李遥; 鲜东帆; 周万强; 王静一; 时燕琳; 刘春立. 物理化学学报, 2022, 38(3), 2003031. doi: 10.3866/PKU.WHXB202003031
10	Liu Z. Z.; Wan S. W.; Wu Y.; Wang B. Y.; Ji H. L. Acta Phys. -Chim. Sin. 2023, 39(5), 2211019. doi: 10.3866/PKU.WHXB202211019
	刘振中; 万思文; 吴阳; 王波延; 季宏亮. 物理化学学报, 2023, 39(5), 2211019.
11	Suss M. E.; Porada S.; Sun X.; Biesheuvel P. M.; Yoon J.; Presser V. Energy Environ. Sci. 2015, 8(8), 2296. doi: 10.1039/C5EE00519A
12	Chen F.; Huang Y.; Guo L.; Sun L.; Wang Y.; Yang H. Y. Energy Environ. Sci. 2017, 10(10), 2081. doi: 10.1039/C7EE00855D
13	Kumar S.; Aldaqqa N. M.; Alhseinat E.; Shetty D. Angew. Chem. Int. Ed. 2023, 62(35), e202302180. doi: 10.1002/anie.202302180
14	Xu L.; Peng S.; Mao Y.; Zong Y.; Zhang X.; Wu D. Water Res. 2022, 216, 118290. doi: 10.1016/j.watres.2022.118290
15	Jeon S.-i.; Park H.-R.; Yeo J.-G.; Yang S.; Cho C. H.; Han M. H.; Kim D. K. Energy Environ. Sci. 2013, 6(5), 1471. doi: 10.1039/C3EE24443A
16	Rhee H.; Kwak R. Water Res. 2023, 244, 120436. doi: 10.1016/j.watres.2023.120436
17	Du J.; Xing W.; Yu J.; Feng J.; Tang L.; Tang W. Water Res. 2023, 235, 119831. doi: 10.1016/j.watres.2023.119831
18	Lu M.; Liu J. Y.; Cheng J.; Wang S. P.; Yang J. M. Acta Phys. -Chim. Sin. 2014, 30(12), 2263. doi: 10.3866/PKU.WHXB201410141
	卢淼; 刘建允; 程健; 王世平; 杨健茂. 物理化学学报, 2014, 30(12), 2263. doi: 10.3866/PKU.WHXB201410141
19	Wang L.; Yu F.; Ma J. Acta Phys. -Chim. Sin. 2017, 33(7), 1338. doi: 10.3866/PKU.WHXB201704113
	王雷; 于飞; 马杰. 物理化学学报, 2017, 33(7), 1338. doi: 10.3866/PKU.WHXB201704113
20	Wang X. W.; Jiang F. T.; Suo Q. L.; Fang Y. Z.; Lu Y. Acta Phys. -Chim. Sin. 2011, 27(11), 2605. doi: 10.3866/PKU.WHXB20111116
	王喜文; 姜芳婷; 索全伶; 方玉珠; 路勇. 物理化学学报, 2011, 27(11), 2605. doi: 10.3866/PKU.WHXB20111116
21	Wang L.; Lin S. Environ. Sci. Technol. 2019, 53(10), 5797. doi: 10.1021/acs.est.9b00655
22	Seo S.-J.; Jeon H.; Lee J. K.; Kim G.-Y.; Park D.; Nojima H.; Lee J.; Moon S.-H. Water Res. 2010, 44(7), 2267. doi: 10.1016/j.watres.2009.10.020
23	Uwayid R.; Guyes E. N.; Shocron A. N.; Gilron J.; Elimelech M.; Suss M. E. Water Res. 2022, 210, 117959. doi: 10.1016/j.watres.2021.117959
24	Yoon H.; Lee J.; Kim S.-R.; Kang J.; Kim S.; Kim C.; Yoon J. Desalination 2016, 392, 46. doi: 10.1016/j.desal.2016.03.019
25	Wang W.; Ma P.; Li H. Desalination 2023, 564, 116798. doi: 10.1016/j.desal.2023.116798
26	Yu F.; Zhang X.; Liu P.; Chen B.; Ma J. Small 2023, 19(10), 2205619. doi: 10.1002/smll.202205619
27	Kang H.; Zhang D.; Chen X.; Zhao H.; Yang D.; Li Y.; Bao M.; Wang Z. Water Res. 2023, 229, 119441. doi: 10.1016/j.watres.2022.119441
28	Wang G.; Yan T.; Shen J.; Zhang J.; Zhang D. Environ. Sci. Technol. 2021, 55(17), 11979. doi: 10.1021/acs.est.1c03228
29	Cao Y.; Yan L.; Gang H.; Wu B.; Wei D.; Chen P.; Zhang T.; Wang H. Desalination 2023, 551, 116409. doi: 10.1016/j.desal.2023.116409
30	He Y.; Huang L.; Zhao Y.; Yang W.; Hao T.; Wu B.; Deng H.; Wei D.; Wang H.; Luo J. Environ. Sci.: Nano 2020, 7(10), 3007. doi: 10.1039/D0EN00826E
31	Lei J.; Xiong Y.; Yu F.; Ma J. Chem. Eng. J. 2022, 437, 135381. doi: 10.1016/j.cej.2022.135381
32	Wang K.; Liu Y.; Ding Z.; Chen Z.; Xu X.; Wang M.; Lu T.; Pan L. Chem. Eng. J. 2022, 433, 133578. doi: 10.1016/j.cej.2021.133578
33	Zhang Z.; Li H. Environ. Sci.: Nano 2021, 8(7), 1886. doi: 10.1039/D1EN00350J
34	Xiong Y. C.; Yu F.; Ma J. Acta Phys. -Chim. Sin. 2022, 38(5), 2006037. doi: 10.3866/PKU.WHXB202006037
	熊岳城; 于飞; 马杰. 物理化学学报, 2022, 38(5), 2006037. doi: 10.3866/PKU.WHXB202006037
35	Cuong D. V.; Wu P.-C.; Liou S. Y. H.; Hou C.-H. J. Hazard. Mater. 2022, 423, 127084. doi: 10.1016/j.jhazmat.2021.127084
36	Fan C.-S.; Tseng S.-C.; Li K.-C.; Hou C.-H. J. Hazard. Mater. 2016, 312, 208. doi: 10.1016/j.jhazmat.2016.03.055
37	Huang X.; Guo X.; Dong Q.; Liu L.; Tallon R.; Chen J. Environ. Sci.: Nano 2019, 6(11), 3225. doi: 10.1039/C9EN00730J
38	Liu P.; Yan T.; Zhang J.; Shi L.; Zhang D. J. Mater. Chem. A 2017, 5(28), 14748. doi: 10.1039/C7TA03515B
39	Bharath G.; Rambabu K.; Banat F.; Hai A.; Arangadi A. F.; Ponpandian N. Sci. Total Environ. 2019, 691, 713. doi: 10.1016/j.scitotenv.2019.07.069
40	Hou S.; Xu X.; Wang M.; Lu T.; Sun C. Q.; Pan L. Chem. Eng. J. 2018, 337, 398. doi: 10.1016/j.cej.2017.12.120
41	Xu L.; Yu C.; Mao Y.; Zong Y.; Zhang B.; Chu H.; Wu D. J. Hazard. Mater. 2021, 402, 123568. doi: 10.1016/j.jhazmat.2020.123568
42	Wang S.; Zhuang H.; Shen X.; Zhao L.; Pan Z.; Liu L.; Lv S.; Wang G. J. Hazard. Mater. 2023, 457, 131785. doi: 10.1016/j.jhazmat.2023.131785
43	Deng H.; Wei W.; Yao L.; Zheng Z.; Li B.; Abdelkader A.; Deng L. Adv. Sci. 2022, 9(30), 2203189. doi: 10.1002/advs.202203189
44	Tian Y.; Chen N.; Yang X.; Li C.; He W.; Ren N.; Liu G.; Yang W. Water Res. 2023, 231, 119645. doi: 10.1016/j.watres.2023.119645
45	Xu L.; Ding R.; Mao Y.; Peng S.; Li Z.; Zong Y.; Wu D. Water Res. 2021, 202, 117423. doi: 10.1016/j.watres.2021.117423
46	Bian Y.; Chen X.; Ren Z. J. Environ. Sci. Technol. 2020, 54(14), 9116. doi: 10.1021/acs.est.0c01836
47	Sun J.; Garg S.; Waite T. D. Environ. Sci. Technol. 2023, 57(39), 14726. doi: 10.1021/acs.est.3c03922
48	Chen J.; Zuo K.; Li Y.; Huang X.; Hu J.; Yang Y.; Wang W.; Chen L.; Jain A.; Verduzco R.; et al Water Res. 2022, 216, 118351. doi: 10.1016/j.watres.2022.118351
49	Xiang S.; Mao H.; Geng W.; Xu Y.; Zhou H. J. Hazard. Mater. 2022, 431, 128591. doi: 10.1016/j.jhazmat.2022.128591
50	Tang K.; Zheng H.; Du P.; Zhou K. Environ. Sci. Technol. 2022, 56(12), 8885. doi: 10.1021/acs.est.2c00982
51	Pi S.-Y.; Sun M.-Y.; Zhao Y.-F.; Chong Y.-X.; Chen D.; Liu H. Chem. Eng. J. 2022, 435, 134967. doi: 10.1016/j.cej.2022.134967
52	Wang Y.; El-Deen A. G.; Li P.; Oh B. H. L.; Guo Z.; Khin M. M.; Vikhe Y. S.; Wang J.; Hu R. G.; Boom R. M.; et al ACS Nano 2015, 9(10) doi: 10.1021/acsnano.5b03763
53	Porada S.; Zhao R.; van der Wal A.; Presser V.; Biesheuvel P. M. Prog. Mater. Sci. 2013, 58(8), 1388. doi: 10.1016/j.pmatsci.2013.03.005
54	Avraham E.; Noked M.; Bouhadana Y.; Soffer A.; Aurbach D. J. Electrochem. Soc. 2009, 156(10), 157. doi: 10.1149/1.3193709
55	Srimuk P.; Zeiger M.; Jäckel N.; Tolosa A.; Krüner B.; Fleischmann S.; Grobelsek I.; Aslan M.; Shvartsev B.; Suss M. E.; et al Electrochim. Acta 2017, 224, 314. doi: 10.1016/j.electacta.2016.12.060
56	Lee J.-B.; Park K.-K.; Eum H.-M.; Lee C.-W. Desalination 2006, 196(1), 125. doi: 10.1016/j.desal.2006.01.011
57	Yang F.; He Y.; Rosentsvit L.; Suss M. E.; Zhang X.; Gao T.; Liang P. Water Res. 2021, 200, 117222. doi: 10.1016/j.watres.2021.117222
58	Tang W.; Liang J.; He D.; Gong J.; Tang L.; Liu Z.; Wang D.; Zeng G. Water Res. 2019, 150, 225. doi: 10.1016/j.watres.2018.11.064
59	Hwang J.-Y.; Myung S.-T.; Sun Y.-K. Chem. Soc. Rev. 2017, 46(12), 3529. doi: 10.1039/C6CS00776G
60	Kim H.; Hong J.; Park K.-Y.; Kim H.; Kim S.-W.; Kang K. Chem. Rev. 2014, 114(23), 11788. doi: 10.1021/cr500232y
61	Pasta M.; Wessells C. D.; Cui Y.; La Mantia F. Nano Lett. 2012, 12(2), 839. doi: 10.1021/nl203889e
62	Byles B. W.; Cullen D. A.; More K. L.; Pomerantseva E. Nano Energy 2018, 44, 476. doi: 10.1016/j.nanoen.2017.12.015
63	Yuan S.; Liu Y.-B.; Xu D.; Ma D.-L.; Wang S.; Yang X.-H.; Cao Z.-Y.; Zhang X.-B. Adv. Sci. 2015, 2(3), 1400018. doi: 10.1002/advs.201400018
64	Wang X.; Kajiyama S.; Iinuma H.; Hosono E.; Oro S.; Moriguchi I.; Okubo M.; Yamada A. Nat. Commun. 2015, 6(1), 6544. doi: 10.1038/ncomms7544
65	Bao W.; Tang X.; Guo X.; Choi S.; Wang C.; Gogotsi Y.; Wang G. Joule 2018, 2(4), 778. doi: 10.1016/j.joule.2018.02.018
66	Ye M.; Pasta M.; Xie X.; Cui Y.; Criddle C. S. Energy Environ. Sci. 2014, 7(7), 2295. doi: 10.1039/C4EE01034E
67	Nam D.-H.; Choi K.-S. J. Am. Chem. Soc. 2017, 139(32), 11055. doi: 10.1021/jacs.7b01119
68	Li Y.; Ding Z.; Li J.; Li J.; Lu T.; Pan L. Desalination 2019, 469, 114098. doi: 10.1016/j.desal.2019.114098
69	Wu Y.; Zeng R.; Nan J.; Shu D.; Qiu Y.; Chou S.-L. Adv. Energy Mater. 2017, 7(24), 1700278. doi: 10.1002/aenm.201700278
70	Su X.; Kushima A.; Halliday C.; Zhou J.; Li J.; Hatton T. A. Nat. Commun. 2018, 9(1), 4701. doi: 10.1038/s41467-018-07159-0
71	Li Q.; Zheng Y.; Xiao D.; Or T.; Gao R.; Li Z.; Feng M.; Shui L.; Zhou G.; Wang X.; Chen Z. Adv. Sci. 2020, 7(22), 2002213. doi: 10.1002/advs.202002213
72	Metzger M.; Besli M. M.; Kuppan S.; Hellstrom S.; Kim S.; Sebti E.; Subban C. V.; Christensen J. Energy Environ. Sci. 2020, 13(6), 1544. doi: 10.1039/D0EE00725K
73	Liu S.; Do V. Q.; Smith K. C. Curr. Opin. Electrochem. 2020, 22, 72. doi: 10.1016/j.coelec.2020.05.003
74	Sun K.; Tebyetekerwa M.; Wang C.; Wang X.; Zhang X.; Zhao X. S. Adv. Funct. Mater. 2023, 33(18), 2213578. doi: 10.1002/adfm.202213578
75	Dutta S.; de Luis R. F.; Goscianska J.; Demessence A.; Ettlinger R.; Wuttke S. Adv. Funct. Mater. 2023, 2304790. doi: 10.1002/adfm.202304790
76	Zuo K.; Garcia-Segura S.; Cerrón-Calle G. A.; Chen F.-Y.; Tian X.; Wang X.; Huang X.; Wang H.; Alvarez P. J. J.; Lou J.; et al Nat. Rev. Mater. 2023, 8(7), 472. doi: 10.1038/s41578-023-00564-y
77	Hao Z.; Sun X.; Chen J.; Zhou X.; Zhang Y. Small 2023, 19(33), 2300253. doi: 10.1002/smll.202300253
78	Murphy G. W.; Caudle D. D. Electrochim. Acta 1967, 12(12), 1655. doi: 10.1016/0013-4686(67)80079-3
79	Johnson A. M.; Newman J. J. Electrochem. Soc. 1971, 118(3), 510. doi: 10.1149/1.2408094
80	de Levie R. Electrochim. Acta 1963, 8(10), 751. doi: 10.1016/0013-4686(63)80042-0
81	Helmholtz H. Ann. Phys. 1879, 243(7), 337. doi: 10.1002/andp.18792430702
82	Gouy M. J. Phys. Theor. Appl. 1910, 9(1), 457. doi: 10.1051/jphystap:019100090045700.Ajp
83	Chapman D. L. Lond. Edinb. Dubl. Phil. Mag. 1913, 25(148), 475. doi: 10.1080/14786440408634187
84	Zhao R.; Biesheuvel P. M.; van der Wal A. Energy Environ. Sci. 2012, 5(11), 9520. doi: 10.1039/C2EE21737F
85	Biesheuvel P. M.; Zhao R.; Porada S.; van der Wal A. J. Colloid Interface Sci. 2011, 360(1), 239. doi: 10.1016/j.jcis.2011.04.049
86	Suss M. E.; Biesheuvel P. M.; Baumann T. F.; Stadermann M.; Santiago J. G. Environ. Sci. Technol. 2014, 48(3), 2008. doi: 10.1021/es403682n
87	Tang W.; Kovalsky P.; He D.; Waite T. D. Water Res. 2015, 84, 342. doi: 10.1016/j.watres.2015.08.012
88	Gao X.; Porada S.; Omosebi A.; Liu K. L.; Biesheuvel P. M.; Landon J. Water Res. 2016, 92, 275. doi: 10.1016/j.watres.2016.01.048
89	Biesheuvel P. M.; Hamelers H. V. M.; Suss M. E. Colloids Interface Sci. Commun. 2015, 9, 1. doi: 10.1016/j.colcom.2015.12.001
90	Guyes E. N.; Malka T.; Suss M. E. Environ. Sci. Technol. 2019, 53(14), 8447. doi: 10.1021/acs.est.8b06954
91	Hemmatifar A.; Oyarzun D. I.; Palko J. W.; Hawks S. A.; Stadermann M.; Santiago J. G. Water Res. 2017, 122, 387. doi: 10.1016/j.watres.2017.05.036
92	Li B.; Zheng T.; Ran S.; Sun M.; Shang J.; Hu H.; Lee P.-H.; Boles S. T. Environ. Sci. Technol. 2020, 54(3), 1848. doi: 10.1021/acs.est.9b04749
93	Shi C.; Wang H.; Li A.; Zhu G.; Zhao X.; Wu F. Water Res. 2023, 230, 119517. doi: 10.1016/j.watres.2022.119517
94	Porada S.; Borchardt L.; Oschatz M.; Bryjak M.; Atchison J. S.; Keesman K. J.; Kaskel S.; Biesheuvel P. M.; Presser V. Energy Environ. Sci. 2013, 6(12), 3700. doi: 10.1039/C3EE42209G
95	Patel S. K.; Qin M.; Walker W. S.; Elimelech M. Environ. Sci. Technol. 2020, 54(6), 3663. doi: 10.1021/acs.est.9b07482
96	Nordstrand J.; Laxman K.; Myint M. T. Z.; Dutta J. J. Phys. Chem. A 2019, 123, 30. doi: 10.1021/acs.jpca.9b05503
97	Nordstrand J.; Dutta J. Langmuir 2020, 36(5), 1338. doi: 10.1021/acs.langmuir.9b03571
98	Nordstrand J.; Dutta J. Langmuir 2022, 38(11), 3350. doi: 10.1021/acs.langmuir.1c02806
99	Smith K. C.; Dmello R. J. Electrochem. Soc. 2016, 163(3), A530. doi: 10.1149/2.0761603jes
100	Smith K. C. Electrochim. Acta 2017, 230, 333. doi: 10.1016/j.electacta.2017.02.006
101	Liu S.; Smith K. C. Electrochim. Acta 2018, 271, 652. doi: 10.1016/j.electacta.2018.03.065
102	Reale E. R.; Shrivastava A.; Smith K. C. Water Res. 2019, 165, 114995. doi: 10.1016/j.watres.2019.114995
103	Singh K.; Bouwmeester H. J. M.; de Smet L. C. P. M.; Bazant M. Z.; Biesheuvel P. M. Phys. Rev. Appl. 2018, 9(6), 064036. doi: 10.1103/PhysRevApplied.9.064036
104	He F.; Biesheuvel P. M.; Bazant M. Z.; Hatton T. A. Water Res. 2018, 132, 282. doi: 10.1016/j.watres.2017.12.073
105	He F.; Bazant M. Z.; Hatton T. A. J. Electrochem. Soc. 2021, 168(5), 053501. doi: 10.1149/1945-7111/abfefd
106	Han L.; Karthikeyan K. G.; Anderson M. A.; Gregory K. B. J. Colloid Interface Sci. 2014, 430, 93. doi: 10.1016/j.jcis.2014.05.015
107	Han B.; Cheng G.; Wang Y.; Wang X. Chem. Eng. J. 2019, 360, 364. doi: 10.1016/j.cej.2018.11.236
108	Zou L.; Li L.; Song H.; Morris G. Water Res. 2008, 42(8), 2340. doi: 10.1016/j.watres.2007.12.022
109	Tsouris C.; Mayes R.; Kiggans J.; Sharma K.; Yiacoumi S.; DePaoli D.; Dai S. Environ. Sci. Technol. 2011, 45(23), 10243. doi: 10.1021/es201551e
110	Li L.; Zou L.; Song H.; Morris G. Carbon 2009, 47(3), 775. doi: 10.1016/j.carbon.2008.11.012
111	Mayes R. T.; Tsouris C.; Kiggans J. O.; J r.; Mahurin S. M.; DePaoli D. W.; Dai S. J. Mater. Chem. 2010, 20(39), 8674. doi: 10.1039/C0JM01911A
112	Porada S.; Weinstein L.; Dash R.; van der Wal A.; Bryjak M.; Gogotsi Y.; Biesheuvel P. M. ACS Appl. Mater. Interfaces 2012, 4(3), 1194. doi: 10.1021/am201683j
113	Shirbani M.; Siavashi M.; Hosseini M.; Bidabadi M. J. Energy Storage 2022, 52, 104744. doi: 10.1016/j.est.2022.104744
114	Fang W.-Z.; Tang Y.-Q.; Ban C.; Kang Q.; Qiao R.; Tao W.-Q. Chem. Eng. J. 2019, 378, 122099. doi: 10.1016/j.cej.2019.122099
115	Zakirov T. R.; Varfolomeev M. A.; Yuan C. Chem. Eng. Res. Des. 2023, 189, 14. doi: 10.1016/j.cherd.2022.10.046
116	Yoshida H.; Kinjo T.; Washizu H. Commun. Nonlinear. Sci. 2014, 19(10), 3570. doi: 10.1016/j.cnsns.2014.03.005
117	Zhang L.; Wang M. J. Geophys. Res. Solid Earth 2015, 120(5), 2877. doi: 10.1002/2014JB011812
118	Yang Y.; Wang M. Cem. Concr. Compos. 2018, 85, 92. doi: 10.1016/j.cemconcomp.2017.09.014
119	Yang Y.; Wang M. J. Colloid Interface Sci. 2018, 514, 443. doi: 10.1016/j.jcis.2017.12.047
120	Liu R.; Yao S.; Li Y.; Cheng J. Int. J. Heat Mass Transf. 2019, 135, 769. doi: 10.1016/j.ijheatmasstransfer.2019.01.149
121	Liu R.; Chen L.; Yao S.; Shen Y. J. J. Mol. Liq. 2021, 332, 115863. doi: 10.1016/j.molliq.2021.115863
122	Liu R.; Yao S.; Shen Y. Desalination 2022, 532, 115718. doi: 10.1016/j.desal.2022.115718
123	Liu M.; Waugh J.; Babu S. K.; Spendelow J. S.; Kang Q. Desalination 2022, 526, 115520. doi: 10.1016/j.desal.2021.115520
124	Liu R.; Luo J.; Yao S.; Yang Y. Sep. Purif. Technol. 2022, 298, 121626. doi: 10.1016/j.seppur.2022.121626
125	Yao N.; Chen X.; Fu Z.-H.; Zhang Q. Chem. Rev. 2022, 122(12), 10970. doi: 10.1021/acs.chemrev.1c00904
126	Hawks S. A.; Cerón M. R.; Oyarzun D. I.; Pham T. A.; Zhan C.; Loeb C. K.; Mew D.; Deinhart A.; Wood B. C.; Santiago J. G.; et al Environ. Sci. Technol. 2019, 53(18), 10863. doi: 10.1021/acs.est.9b01374
127	Bone S. E.; Steinrück H.-G.; Toney M. F. Joule 2020, 4(8), 1637. doi: 10.1016/j.joule.2020.06.020
128	Xu Y.; Zhou H.; Wang G.; Zhang Y.; Zhang H.; Zhao H. ACS Appl. Mater. Interfaces 2020, 12(37), 41437. doi: 10.1021/acsami.0c11233
129	Rikhtehgaran S.; Lohrasebi A. Desalination 2015, 365, 176. doi: 10.1016/j.desal.2015.02.040
130	Cai Y.; Zhang W.; Fang R.; Zhao D.; Wang Y.; Wang J. Desalination 2021, 520, 115325. doi: 10.1016/j.desal.2021.115325
131	Saffarimiandoab F.; Sabetvand R.; Zhang X. J. Mater. Chem. A 2022, 10(43), 23332. doi: 10.1039/D2TA06006J
132	Noked M.; Avraham E.; Bohadana Y.; Soffer A.; Aurbach D. J. Phys. Chem. C 2009, 113(17), 7316. doi: 10.1021/jp811283b
133	Thøgersen J.; Réhault J.; Odelius M.; Ogden T.; Jena N. K.; Jensen S. J. K.; Keiding S. R.; Helbing J. J. Phys. Chem. B 2013, 117(12), 3376. doi: 10.1021/jp310090u
134	Cerón M. R.; Aydin F.; Hawks S. A.; Oyarzun D. I.; Loeb C. K.; Deinhart A.; Zhan C.; Pham T. A.; Stadermann M.; Campbell P. G. ACS Appl. Mater. Interfaces 2020, 12(38), 4266. doi: 10.1021/acsami.0c07903
135	Mao Y.; Ardham V. R.; Xu L.; Cui P.; Wu D. Chem. Eng. J. 2021, 415, 128920. doi: 10.1016/j.cej.2021.128920
136	Mao Y.; Zhou T.; Xu L.; Wu W.; Wang R.; Xiong Z.; Wu D.; Shi H. Chem. Eng. J. 2022, 435, 134750. doi: 10.1016/j.cej.2022.134750
137	Bo Z.; Yang J.; Qi H.; Yan J.; Cen K.; Han Z. Energy Stor. Mater. 2020, 31, 64. doi: 10.1016/j.ensm.2020.06.001
138	Breitsprecher K.; Janssen M.; Srimuk P.; Mehdi B. L.; Presser V.; Holm C.; Kondrat S. Nat. Commun. 2020, 11(1), 6085. doi: 10.1038/s41467-020-19903-6
139	Deng W.; Chen Y.; Wang Z.; Chen X.; Gao M.; Chen F.; Chen W.; Ao T. Water Res. 2022, 222, 118927. doi: 10.1016/j.watres.2022.118927
140	Huo S.; Song X.; Zhao Y.; Ni W.; Wang H.; Li K. J. Mater. Chem. A 2020, 8(38), 19927. doi: 10.1039/D0TA07014A
141	Liang M.; Liu N.; Zhang X.; Xiao Y.; Yang J.; Yu F.; Ma J. Adv. Funct. Mater. 2022, 32(49), 2209741. doi: 10.1002/adfm.202209741
142	Zhang Z.; Li H. Chem. Eng. J. 2022, 447, 137438. doi: 10.1016/j.cej.2022.137438
143	Liu N.; Yu L.; Liu B.; Yu F.; Li L.; Xiao Y.; Yang J.; Ma J. Adv. Sci. 2023, 10(2), 2204041. doi: 10.1002/advs.202204041
144	Singh K.; Li G.; Lee J.; Zuilhof H.; Mehdi B. L.; Zornitta R. L.; de Smet L. C. P. M. Adv. Funct. Mater. 2021, 31(41), 2105203. doi: 10.1002/adfm.202105203
145	Liu Z.; Li H. Energy Environ. Mater. 2023, 6(1), e12255. doi: 10.1002/eem2.12255
146	Gong S.; Liu H.; Zhao F.; Zhang Y.; Xu H.; Li M.; Qi J.; Wang H.; Li C.; Peng W.; et al ACS Nano 2023, 17(5), 4843. doi: 10.1021/acsnano.2c11430
147	Tang K.; Hong T. Z. X.; You L.; Zhou K. J. Mater. Chem. A 2019, 7(47), 26693. doi: 10.1039/C9TA08663C
148	Dickinson E. J. F.; Ekström H.; Fontes E. Electrochem. Commun. 2014, 40, 71. doi: 10.1016/j.elecom.2013.12.020
149	Zang X.; Xue Y.; Ni W.; Li C.; Hu L.; Zhang A.; Yang Z.; Yan Y.-M. ACS Appl. Mater. Interfaces 2020, 12(2), 2180. doi: 10.1021/acsami.9b12744
150	Liu M.; Xu M.; Xue Y.; Ni W.; Huo S.; Wu L.; Yang Z.; Yan Y.-M. ACS Appl. Mater. Interfaces 2018, 10(37), 31260. doi: 10.1021/acsami.8b08232
151	Zang X.; Fu Z.; Wang D.; Yuan Z.; Shi N.; Yang Z.; Yan Y.-M. J. Mater. Chem. A 2022, 10(18), 9988. doi: 10.1039/D2TA00611A
152	Xiong Y.; Yu F.; Arnold S.; Wang L.; Presser V.; Ren Y.; Ma J. Research 2021, 2021 doi: 10.34133/2021/9754145
153	Liu X.; Xu X.; Xuan X.; Xia W.; Feng G.; Zhang S.; Wu Z.-G.; Zhong B.; Guo X.; Xie K.; et al J. Am. Chem. Soc. 2023, 145(16), 9242. doi: 10.1021/jacs.3c01755
154	Nordstrand J.; Zuili L.; Toledo-Carrillo E. A.; Dutta J. Desalination 2022, 525, 115493. doi: 10.1016/j.desal.2021.115493
155	Nordstrand J.; Dutta J. SoftwareX 1012, 34, 101234. doi: 10.1016/j.softx.2022.101234
156	Nordstrand J. Desalination 2023, 566, 116899. doi: 10.1016/j.desal.2023.116899
157	Nordstrand J.; Dutta J. Desalination 2023, 565, 116865. doi: 10.1016/j.desal.2023.116865
158	Laxman K.; Husain A.; Nasser A.; Al Abri M.; Dutta J. Desalination 2019, 449, 111. doi: 10.1016/j.desal.2018.10.021
159	Gaikwad M. S.; Balomajumder C.; Tiwari A. K. Chemosphere 2020, 254, 126781. doi: 10.1016/j.chemosphere.2020.126781
160	Yan L.; Annor Asare J.; Wu B.; Gang H.; Wei D.; Cao Y.; Chen P.; Wang H.; Huang L. ACS ES&T Water 2023, 3(8), 2753. doi: 10.1021/acsestwater.3c00242
161	He C.; Lian B.; Ma J.; Zhang C.; Wang Y.; Mo H.; Waite T. D. Water Res. 2021, 203, 117498. doi: 10.1016/j.watres.2021.117498
162	Lado J. J.; Cartolano V.; García-Quismondo E.; García G.; Almonacid I.; Senatore V.; Naddeo V.; Palma J.; Anderson M. A. Desalination 2021, 501, 114912. doi: 10.1016/j.desal.2020.114912
163	Zhang X.; Zhou H.; He Z.; Zhang H.; Zhao H. Water Res. 2022, 220, 118642. doi: 10.1016/j.watres.2022.118642
164	Yoon N.; Lee S.; Park S.; Son M.; Cho K. H. Desalination 2023, 561, 116676. doi: 10.1016/j.desal.2023.116676
165	Newhart K. B.; Holloway R. W.; Hering A. S.; Cath T. Y. Water Res. 2019, 157, 498. doi: 10.1016/j.watres.2019.03.030
166	Jordan M. I.; Mitchell T. M. Science 2015, 349(6245), 255. doi: 10.1126/science.aaa8415
167	Saffarimiandoab F.; Mattesini R.; Fu W.; Kuruoglu E. E.; Zhang X. J. Mater. Chem. A 2021, 9(4), 2259. doi: 10.1039/D0TA09531A
168	Saffarimiandoab F.; Mattesini R.; Fu W.; Kuruoglu E. E.; Zhang X. Desalination 2021, 515, 115197. doi: 10.1016/j.desal.2021.115197
169	Dykstra J. E.; Keesman K. J.; Biesheuvel P. M.; van der Wal A. Water Res. 2017, 119, 178. doi: 10.1016/j.watres.2017.04.039
170	Son M.; Yoon N.; Jeong K.; Abass A.; Logan B. E.; Cho K. H. Desalination 2021, 516, 115233. doi: 10.1016/j.desal.2021.115233
171	Park S.; Angeles A. T.; Son M.; Shim J.; Chon K.; Cho K. H. Desalination 2022, 537, 115826. doi: 10.1016/j.desal.2022.115826
172	Son M.; Yoon N.; Park S.; Abbas A.; Cho K. H. Sci. Total Environ. 2023, 856, 159158. doi: 10.1016/j.scitotenv.2022.159158
173	Salari K.; Zarafshan P.; Khashehchi M.; Pipelzadeh E.; Chegini G. Desalination 2022, 540, 115992. doi: 10.1016/j.desal.2022.115992
174	Schmidhuber J. Neural Netw. 2015, 61, 85. doi: 10.1016/j.neunet.2014.09.003
175	Zhu L.; Cui Y.; Takami G.; Kanokogi H.; Matsubara T. Control. Eng. Pract. 2020, 97, 104331. doi: 10.1016/j.conengprac.2020.104331
176	Yoon N.; Park S.; Son M.; Cho K. H. Water Res. 2022, 227, 119337. doi: 10.1016/j.watres.2022.119337
177	Ullah Z.; Yoon N.; Tarus B. K.; Park S.; Son M. Desalination 2023, 558, 116614. doi: 10.1016/j.desal.2023.116614
178	Zhu Y.; Lian B.; Wang Y.; Miller C.; Bales C.; Fletcher J.; Yao L.; Waite T. D. Water Res. 2022, 227, 119349. doi: 10.1016/j.watres.2022.119349
179	Sharma A.; Kosasih E.; Zhang J.; Brintrup A.; Calinescu A. J. Ind. Inf. Integration 2022, 30, 100383. doi: 10.1016/j.jii.2022.100383
180	Lian B.; Zhu Y.; Branchaud D.; Wang Y.; Bales C.; Bednarz T.; Waite T. D. Desalination 2022, 525, 115482. doi: 10.1016/j.desal.2021.115482
181	Omosebi A.; Li Z.; Holubowitch N.; Gao X.; Landon J.; Cramer A.; Liu K. Environ. Sci.: Water Res. Technol. 2020, 6(2), 321. doi: 10.1039/C9EW00797K
182	Hand S.; Guest J. S.; Cusick R. D. Environ. Sci. Technol. 2019, 53(22), 13353. doi: 10.1021/acs.est.9b04347
183	Hasseler T. D.; Ramachandran A.; Tarpeh W. A.; Stadermann M.; Santiago J. G. Water Res. 2020, 183, 116034. doi: 10.1016/j.watres.2020.116034
184	Kim H.; Kim S.; Kim N.; Su X.; Kim C. Desalination 2023, 549, 116350. doi: 10.1016/j.desal.2022.116350
185	Xu Z.; Duan H.; Dou Z.; Zheng M.; Lin Y.; Xia Y.; Zhao H.; Xia Y. npj Comput. Mater. 2023, 9(1), 105. doi: 10.1038/s41524-023-01049-w
186	Zhang X.; Zhang Z.; Yao S.; Chen A.; Zhao X.; Zhou Z. npj Comput. Mater. 2018, 4(1), 13. doi: 10.1038/s41524-018-0070-2
187	Mundt M.; Hong Y.; Pliushch I.; Ramesh V. Neural Netw. 2023, 160, 306. doi: 10.1016/j.neunet.2023.01.014

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Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization

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