Crystal-liquid interfacial free energy of hard spheres via a thermodynamic integration scheme

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 91, Issue 3, 2015, Pages

  Benjamin, Ronald ^a   Horbach, Jürgen ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

LIQUIDS; MOLECULAR DYNAMICS;

FINITE SIZE EFFECT; HARD-SPHERE CRYSTALS; HYSTERESIS EFFECT; INTERFACIAL FREE ENERGY; MOLECULAR DYNAMICS SIMULATIONS; RELIABLE ESTIMATES; THERMODYNAMIC INTEGRATION; THERMODYNAMIC LIMITS;

FREE ENERGY;

EID: 84961289250     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.91.032410     Document Type: Article

References (48)

1. B. J. Alder and T. E. Wainright, J. Chem. Phys. 27, 1208 (1957). JCPSA6 0021-9606 10.1063/1.1743957
2. A. Mulero, in Theory and Simulation of Hard-Sphere Fluids and Related Systems, edited by A. Mulero, Lecture Notes in Physics Vol. 753 (Springer, Berlin, 2008).
3. S. Auer and D. Frenkel, Nature (London) 409, 1020 (2001). NATUAS 0028-0836 10.1038/35059035
4. M. Amini and B. B. Laird, Phys. Rev. Lett. 97, 216102 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.216102
5. T. Zykova-Timan, R. E. Rozas, J. Horbach, and K. Binder, J. Phys.: Condens. Matter 21, 464102 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/46/464102
6. T. Zykova-Timan, J. Horbach, and K. Binder, J. Chem. Phys. 133, 014705 (2010). JCPSA6 0021-9606 10.1063/1.3455504
7. L. Filion, M. Hermes, R. Ni, and M. Dijkstra, J. Chem Phys. 133, 244115 (2010). JCPSA6 0021-9606 10.1063/1.3506838
8. W. A. Curtin, Phys. Rev. B 39, 6775 (1989). PRBMDO 0163-1829 10.1103/PhysRevB.39.6775
9. D. W. Marr and A. P. Gast, Langmuir 10, 1348 (1994). LANGD5 0743-7463 10.1021/la00017a006
10. D. W. Marr, J. Chem. Phys. 102, 8283 (1995). JCPSA6 0021-9606 10.1063/1.468961
11. T. Gruhn and P. A. Monson, Phys. Rev. E 64, 061703 (2001). 1063-651X 10.1103/PhysRevE.64.061703
12. B. O'Malley and I. K. Snook, Phys. Rev. Lett. 90, 085702 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.085702
13. E. Zaccarelli, C. Valeriani, E. Sanz, W. C. K. Poon, M. E. Cates, and P. N. Pusey, Phys. Rev. Lett. 103, 135704 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.135704
14. T. Kawasaki and H. Tanaka, Proc. Natl. Acad. Sci. USA 107, 14036 (2010). PNASA6 0027-8424 10.1073/pnas.1001040107
15. T. Schilling, H. J. Schöpe, M. Oettel, G. Opletal, and I. Snook, Phys. Rev. Lett. 105, 025701 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.025701
16. A. W. Adamson and A. P. Gast, Physical Chemistry of Surfaces (Wiley-Interscience, New York, 1997).
17. D. Turnbull and R. E. Cech, J. Appl. Phys. 21, 804 (1950). JAPIAU 0021-8979 10.1063/1.1699763
18. D. Turnbull, J. Appl. Phys. 21, 1022 (1950). JAPIAU 0021-8979 10.1063/1.1699435
19. D. Turnbull, J. Chem. Phys. 20, 411 (1952). JCPSA6 0021-9606 10.1063/1.1700435
20. D. Woodruff, The Solid-Liquid Interface, 1st ed. (Cambridge University Press, London, 1973).
21. W. A. Tiller, The Science of Crystallization: Microscopic Interfacial Phenomena (Cambridge University Press, New York, 1991).
22. R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 85, 4751 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.85.4751
23. A. Cacciuto, S. Auer, and D. Frenkel, J. Chem. Phys. 119, 7467 (2003). JCPSA6 0021-9606 10.1063/1.1607307
24. R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 94, 086102 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.94.086102
25. B. B. Laird and R. L. Davidchack, J. Phys. Chem. B 109, 17802 (2005). JPCBFK 1520-6106 10.1021/jp0530754
26. R. L. Davidchack, J. R. Morris, and B. B. Laird, J. Chem. Phys. 125, 094710 (2006). JCPSA6 0021-9606 10.1063/1.2338303
27. R. L. Davidchack, J. Chem. Phys. 133, 234701 (2010). JCPSA6 0021-9606 10.1063/1.3514144
28. A. Härtel, M. Oettel, R. E. Rozas, S. U. Egelhaaf, J. Horbach, and H. Löwen, Phys. Rev. Lett. 108, 226101 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.226101
29. L. A. Fernandez, V. Martin-Mayor, B. Seoane, and P. Verrocchio, Phys. Rev Lett. 108, 165701 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.165701
30. T. P. Straatsma, M. Zacharias, and J. A. MacCammon, Computer Simulations of Biomolecular Systems (Escom, Keiden, 1993).
31. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 2002).
32. R. L. Davidchack and B. B. Laird, Phys. Rev. E 54, R5905 (1996). 1063-651X 10.1103/PhysRevE.54.R5905
33. R. L. Davidchack and B. B. Laird, J. Chem. Phys. 118, 7651 (2003). JCPSA6 0021-9606 10.1063/1.1563248
34. F. Schmitz, P. Virnau, and K. Binder, Phys. Rev. Lett. 112, 125701 (2014) PRLTAO 0031-9007 10.1103/PhysRevLett.112.125701;
35. F. Schmitz, P. Virnau, and K. Binder, Phys. Rev. E 90, 012128 (2014). PLEEE8 1539-3755 10.1103/PhysRevE.90.012128
36. R. Benjamin and J. Horbach, J. Chem. Phys. 141, 044715 (2014). JCPSA6 0021-9606 10.1063/1.4891220
37. D. C. Rapaport, The Art of Molecular Dynamics Simulation (Cambridge University Press, Cambridge, 2004).
38. K. Binder, Phys. Rev. A 25, 1699 (1982). 0556-2791 10.1103/PhysRevA.25.1699
39. E. Lange, J. B. Caballero, A. M. Puertas, and M. Fuchs, J. Chem. Phys. 130, 174903 (2009). JCPSA6 0021-9606 10.1063/1.3124182
40. J. Q. Broughton and G. H. Gilmer, J. Chem. Phys. 84, 5759 (1986). JCPSA6 0021-9606 10.1063/1.449884
41. R. Benjamin and J. Horbach, J. Chem. Phys. 137, 044707 (2012) JCPSA6 0021-9606 10.1063/1.4738500;
42. R. Benjamin and J. Horbach, J. Chem. Phys. 139, 039901 (2013). JCPSA6 0021-9606 10.1063/1.4814176
43. R. Benjamin and J. Horbach, J. Chem. Phys. 139, 084705 (2013). JCPSA6 0021-9606 10.1063/1.4819061
44. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
45. P. Kuhn and J. Horbach, Phys. Rev. B 87, 014105 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.014105
46. R. Rozas, R. Benjamin, and J. Horbach (unpublished).
47. M. Heni and H. Löwen, J. Phys.: Condens. Matter 13, 4675 (2001). JCOMEL 0953-8984 10.1088/0953-8984/13/21/304
48. J. R. Espinosa, C. Vega, and E. Sanz, J. Chem. Phys. 141, 134709 (2014). JCPSA6 0021-9606 10.1063/1.4896621