Structure, stability, and rupture of free and supported liquid films and assemblies in molecular simulations

Industrial and Engineering Chemistry Research

Volumn 47, Issue 10, 2008, Pages 3582-3590

  Godawat, Rahul ^a   Jamadagni, Sumanth N ^a   Errington, Jeffrey R ^b   Garde, Shekhar ^a  

^a Rensselaer Polytechnic Institute   (United States)

^b the State University of New York   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATTRACTIVE INTERACTIONS; EXTERNAL FIELDS; INTERCONVERSIONS; INTERFACIAL SYSTEMS; LENNARD-JONES; LIQUID STRUCTURES; LIQUID-PHASE; LOW TEMPERATURES; META STABILITY; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; MONTE CARLO; PERIODIC BOUNDARY CONDITIONS; RUPTURE MECHANISMS; RUPTURE PROCESSES; SIMULATION STUDIES; SOLID SUBSTRATES; SPHERICAL DROPS; SURFACE AREA; THIN LIQUID FILMS; THIN-FILM STRUCTURES;

BOUNDARY CONDITIONS; BOUNDARY VALUE PROBLEMS; DYNAMICS; FREE ENERGY; LIQUID FILMS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PHASE DIAGRAMS; QUANTUM CHEMISTRY; SYSTEM STABILITY; THIN FILMS; THREE DIMENSIONAL; WATER ANALYSIS;

LIQUID PHASE EPITAXY;

EID: 49049104594     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie7017383     Document Type: Article

References (45)

1. Alfarraj, A. A.; Nauman, E. B. Spinodal decomposition in ternary systems with significantly different component diffusivities. Macromol. Theory. Simul. 2007, 16, 627-631.
2. Nauman, E. B.; He, D. Q. Nonlinear diffusion and phase separation. Chem. Eng. Sci. 2001, 56, 1999-2018.
3. Nauman, E. B.; He, D. Q. Morphology predictions for ternary polymer blends undergoing spinodal decomposition. Polymer 1994, 35, 2243-2255.
4. Patel, H. A.; Nauman, E. B.; Garde, S. Molecular structure and hydrophobic solvation thermodynamics at an octane-water interface. J. Chem. Phys. 2003, 119, 9199-9206.
5. Patel, H. A.; Garde, S.; Nauman, E. B. Detailed molecular simulations to investigate multicomponent diffusion models. AIChEJ. 2006, 52, 1304-1307.
6. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
7. Frenkel, D.; Smit, B. Understanding Molecular Simulations; Academic Press: New York, 2002.
8. Wilson, M. A.; Pohorille, A.; Pratt, L. R. Surface-potential of the water liquid vapor interface. J. Chem. Phys. 1988, 88, 3281-3285.
9. Alejandre, J.; Tildesley, D. J.; Chapela, G. A. Molecular-dynamics simulation of the orthobaric densities and surface-tension of water. J. Chem. Phys. 1995, 102, 4574-4583.
10. Mecke, M.; Winkelmann, J.; Fischer, J. Molecular dynamics simulation of the liquid - vapor interface: The Lennard-Jones fluid. J. Chem. Phys. 1997, 107, 9264-9270.
11. Mamatkulov, S. I.; Khabibullaev, P. K.; Netz, R. R. Water at hydrophobic substrates: Curvature, pressure, and temperature effects. Langmuir 2004, 20, 4756-4763.
12. Ashbaugh, H. S.; Pratt, L. R.; Paulaitis, M. E.; Clohecy, J.; Beck, T. L. Deblurred observation of the molecular structure of an oil - water interface. J. Am. Chem. Soc. 2005, 127, 2808-2809.
13. Ismail, A. E.; Grest, G. S.; Stevens, M. J. Capillary waves at the liquid-vapor interface and the surface tension of water. J. Chem. Phys. 2006, 125, 1.
14. Grzelak, E. M.; Errington, J. R. Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation. J. Chem. Phys. 2008, 128, 1.
15. Errington, J. R.; Kofke, D. A. Calculation of surface tension via area sampling. J. Chem. Phys. 2007, 127, 17.
16. MacDowell, L. G.; Shen, V. K.; Errington, J. R. Nucleation and cavitation of spherical, cylindrical, and slablike droplets and bubbles in small systems. J. Chem. Phys. 2006, 125, 3.
17. Errington, J. R.; Wilbert, D. W. Prewetting boundary tensions from Monte Carlo simulation. Phys. Rev. Lett. 2005, 95, 22.
18. Milchev, A.; Binder, K. Dewetting of thin polymer films adsorbed on solid substrates: A Monte Carlo simulation of the early stages. J. Chem. Phys. 1997, 106, 1978-1989.
19. Hwang, C. C.; Hsieh, J. Y.; Chang, K. H.; Liao, J. J. A study of rupture process of thin liquid films by a molecular dynamics simulation. Physica A 1998, 256, 333-341.
20. Koplik, J.; Banavar, J. R. Molecular simulations of dewetting. Phys. Rev. Lett. 2000, 84, 4401-4404.
21. Vrij, A.; Overbeek, J. T. Rupture of thin liquid films due to spontaneous fluctuations in thickness. J. Am. Chem. Soc. 1968, 90, 3074-3078.
22. Weng, J. G.; Park, S.; Lukes, J. R.; Tien, C. L. Molecular dynamics investigation of thickness effect on liquid films. J. Chem. Phys. 2000, 113, 5917-5923.
23. Kuznicki, T.; Masliyah, J. H.; Bhattacharjee, S. Stability and disintegration of ultrathin heptane films in water: Molecular dynamics simulations. Langmuir 2007, 23, 1792-1803.
24. Kargupta, K.; Sharma, A. Templating of thin films induced by dewetting on patterned surfaces. Phys. Rev. Lett. 2001, 86, 4536-4539.
25. Sharma, A.; Khanna, R. Pattern formation in unstable thin liquid films. Phys. Rev. Lett. 1998, 81, 3463-3466.
26. Khanna, R.; Sharma, A. Pattern formation in spontaneous dewetting of thin apolar films. J. Colloid Interface Sci. 1997, 195, 42-50.
27. Becker, J.; Grun, G.; Seemann, R.; Mantz, H.; Jacobs, K.; Mecke, K. R.; Blossey, R. Complex dewetting scenarios captured by thin-film models. Nat. Mater. 2003, 2, 59-63.
28. Chakrapani, N.; Wei, B. Q.; Carrillo, A.; Ajayan, P. M.; Kane, R. S. Capillarity-driven assembly of two-dimensional cellular carbon nanotube foams. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 4009-4012.
29. Kaminski, G.; Duffy, E. M.; Matsui, T.; Jorgensen, W. L. Free-energies of hydration and pure liquid properties of hydrocarbons from the opls all-atom model. J. Phys. Chem. 1994, 98, 13077-13082.
30. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The missing term in effective pair potentials. J. Phys. Chem. 1987, 91, 6269-6271.
31. Nose, S. A molecular-dynamics method for simulations in the canonical ensemble. Mol. Phys. 1984, 52, 255-268.
32. Hoover, W. G. Canonical dynamics-equilibrium phase-space distributions. Phys. Rev. A 1985, 31, 1695-1697.
33. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A smooth particle mesh Ewald method. J. Chem. Phys. 1995, 103, 8577-8593.
34. Errington, J. R. Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation. J. Chem. Phys. 2003, 118, 9915-9925.
35. Chen, B.; Siepmann, J. I. A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid. J. Phys. Chem. B 2000, 104, 8725-8734.
36. Chen, B.; Siepmann, J. I. Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm. J. Phys. Chem. B 2001, 105, 11275-11282.
37. Lindahl, E.; Hess, B.; van der Spoel, D. GROMACS 3.0: a package for molecular simulation and trajectory analysis. J. Mol. Model 2001, 7, 306-317.
38. Berendsen, H. J. C.; Vanderspoel, D.; Vandrunen, R. Gromacs-a message-passing parallel molecular-dynamics implementation. Comput. Phys. Commun. 1995, 91, 43-56.
39. Errington, J. R. Prewetting transitions for a model argon on solid carbon dioxide system. Langmuir 2004, 20, 3798-3804.
40. Ebner, C.; Saam, W. F. New phase-transition phenomena in thin argon films. Phys. Rev. Lett. 1977, 38, 1486-1489.
41. Herminghaus, S.; Jacobs, K.; Mecke, K.; Bischof, J.; Fery, A.; Ibn-Elhaj, M.; Schlagowski, S. Spinodal dewetting in liquid crystal and liquid metal films. Science 1998, 282, 916-919.
42. Xie, R.; Karim, A.; Douglas, J. F.; Han, C. C.; Weiss, R. A. Spinodal dewetting of thin polymer films. Phys. Rev. Lett. 1998, 81, 1251-1254.
43. Dave, H.; Gao, F.; Lee, J. H.; Liberatore, M.; Ho, C. C.; Co, C. C. Self-assembly in sugar-oil complex glasses. Nat. Mater. 2007, 6, 287-290.
44. Gao, F.; Ho, C. C.; Co, C. C. Polymerization in bicontinuous microemulsion glasses. Macromolecules 2006, 39, 9467-9472.
45. Israelachvili, J. N. Intermolecular and Surface Forces, 2nd ed.; Academic Press: New York, 1992.