A Gibbs-ensemble based technique for Monte Carlo simulation of electric double layer capacitors (EDLC) at constant voltage

Journal of Chemical Physics

Volumn 140, Issue 17, 2014, Pages

  Punnathanam, Sudeep N ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROLYTES; MONTE CARLO METHODS;

CONSTANT VOLTAGE; ELECTRIC DOUBLE LAYER CAPACITOR; GIBBS ENSEMBLE; INTERFACIAL EFFECTS; MACROSCOPIC DIMENSIONS; MOLECULAR SIMULATIONS; PERIODIC BOUNDARY CONDITIONS; SIMULATION BOXES;

ELECTROLYTIC CAPACITORS;

EID: 84900002699     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4873707     Document Type: Article

References (35)

1. B. E. Conway, Electrochemical Supercapacitors: Scientific Fundamentals and Technological Applications (Springer, New York, US, 1999).
2. H. Shi, Electrochim. Acta 41, 1633 (1996). 10.1016/0013-4686(95)00416-5
3. A. G. Pandolfo and A. F. Hollenkamp, J. Power Sources 157, 11 (2006). 10.1016/j.jpowsour.2006.02.065
4. J. Chmiola, G. Yushin, Y. Gogotsi, C. Portet, P. Simon, and P.-L. Taberna, Science 313, 1760 (2006). 10.1126/science.1132195
5. C. Largeot, C. Portet, J. Chmiola, P.-L. Taberna, Y. Gogotsi, and P. Simon, J. Am. Chem. Soc. 130, 2730 (2008). 10.1021/ja7106178
6. P. C. Hiemenz and R. Rajagopalan, Principles of Colloid and Surface Chemistry (CRC Taylor & Francis, New York, 1997).
7. A. A. Kornyshev, J. Phys. Chem. B 111, 5545 (2007). 10.1021/jp067857o
8. S. Perkin, M. Salanne, P. Madden, and R. Lynden-Bell, Proc. Natl. Acad. Sci. U.S.A. 110, E4121 (2013). 10.1073/pnas.1314188110
9. L. Yang, B. H. Fishbine, A. Migliori, and L. R. Pratt, J. Am. Chem. Soc. 131, 12373 (2009). 10.1021/ja9044554
10. Y. Shim and H. J. Kim, ACS Nano 4, 2345 (2010). 10.1021/nn901916m
11. S. Kondrat, N. Georgi, M. V. Fedorov, and A. A. Kornyshev, Phys. Chem. Chem. Phys. 13, 11359 (2011). 10.1039/c1cp20798a
12. K. Kiyohara and K. Asaka, J. Chem. Phys. 126, 214704 (2007). 10.1063/1.2736371
13. K. Kiyohara and K. Asaka, J. Phys. Chem. C 111, 15903 (2007). 10.1021/jp0736589
14. S. A. Kislenko, I. A. Samoylov, and R. H. Amirov, Phys. Chem. Chem. Phys. 11, 5584 (2009). 10.1039/b823189c
15. K. Kiyohara, T. Sugino, and K. Asaka, J. Chem. Phys. 132, 144705 (2010). 10.1063/1.3376611
16. J. Vatamanu, O. Borodin, and G. D. Smith, Phys. Chem. Chem. Phys. 12, 170 (2010). 10.1039/b917592j
17. J. Vatamanu, O. Borodin, and G. D. Smith, J. Am. Chem. Soc. 132, 14825 (2010). 10.1021/ja104273r
18. S. Wang, S. Li, Z. Cao, and T. Yan, J. Phys. Chem. C 114, 990 (2010). 10.1021/jp902225n
19. G. Feng, R. Quio, J. Huang, S. Dai, B. G. Sumpter, and V. Meunier, Phys. Chem. Chem. Phys. 13, 1152 (2011). 10.1039/c0cp02077j
20. S. Kondrat and A. Kornyshev, J. Phys.: Condens. Matter 23, 022201 (2011). 10.1088/0953-8984/23/2/022201
21. C. Merlet, M. Salanne, B. Rotenberg, and P. A. Madden, J. Phys. Chem. C 115, 16613 (2011). 10.1021/jp205461g
22. C. Merlet, M. Salanne, and B. Rotenberg, J. Phys. Chem. C 116, 7687 (2012). 10.1021/jp3008877
23. Y. Shim, H. J. Kim, and Y. Jung, Faraday Discuss. 154, 249 (2012). 10.1039/c1fd00086a
24. C. Merlet, C. Pean, B. Rotenberg, P. A. Madden, P. Simon, and M. Salanne, J. Phys. Chem. Lett. 4, 264 (2013). 10.1021/jz3019226
25. D. T. Limmer, C. Merlet, M. Salanne, D. Chandler, and P. A. Madden, Phys. Rev. Lett. 111, 106102 (2013). 10.1103/PhysRevLett.111.106102
26. A. Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987). 10.1080/ 00268978700101491
27. J. W. Tester and M. Modell, Thermodynamics and its Applications, 3rd ed. (Prentice Hall PTR, 1997).
28. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1987).
29. J. I. Siepmann and M. Sprik, J. Chem. Phys. 102, 511 (1995). 10.1063/1.469429
30. C. Merlet, B. Rotenberg, P. A. Madden, P.-L. Taberna, P. Simon, Y. Gogotsi, and M. Salanne, Nat. Mater. 11, 306 (2012). 10.1038/nmat3260
31. A. Grzybowski, E. Gwozdz, and A. Brodka, Phys. Rev. B 61, 6706 (2000). 10.1103/PhysRevB.61.6706
32. M. Mezei, Mol. Phys. 40, 901 (1980). 10.1080/00268978000101971
33. M. Laso, J. J. de Pablo, and U. W. Suter, J. Chem. Phys. 97, 2817 (1992). 10.1063/1.463022
34. J. I. Siepmann and D. Frenkel, Mol. Phys. 75, 59 (1992). 10.1080/00268979200100061
35. J. K. Brennan, Mol. Phys. 103, 2647 (2005). 10.1080/00268970500181004