Molecular dynamics simulations: Insight into molecular phenomena at interfaces

Langmuir

Volumn 30, Issue 38, 2014, Pages 11272-11283

  Razavi, Sepideh ^a   Koplik, Joel ^b   Kretzschmar, Ilona ^a  

^a City University of New York   (United States)

^b CITY COLLEGE OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR PHENOMENA;

EID: 84907454044     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la500376z     Document Type: Article

References (77)

1. Haile, J. M. Molecular Dynamics Simulation: Elementary Methods; Wiley Press: New York, 1997.
2. Borhani, D. W.; Shaw, D. E. The future of molecular dynamics simulations in drug discovery J. Comput. Aided Mol. Des. 2012, 26, 15-26
3. Frenkel, D. Simulations: the dark side Eur. Phys. J. Plus 2013, 128, 1-21
4. Cheatham, T. E.; Case, D. A. Twenty-five years of nucleic acid simulations Biopolymers 2013, 99, 969-977
5. Friedman, R.; Boye, K.; Flatmark, K. Molecular modelling and simulations in cancer research Biochim. Biophys. Acta 2013, 1836, 1-14
6. Zahn, D. Molecular dynamics simulation of ionic conductors: perspectives and limitations J. Mol. Model. 2011, 17, 1531-1535
7. Lindahl, E. Membrane proteins: molecular dynamics simulations Curr. Opin. Struct. Biol. 2008, 18, 425-431
8. Lyklema, J. Fundamentals of Interface and Colloid Science; Academic Press: London, 1995.
9. Feller, S. E. Molecular dynamics simulations of lipid bilayers Curr. Opin. Colloid Interface Sci. 2000, 5, 217-223
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. Trokhymchuk, A.; Alejandre, J. Computer simulations of liquid/vapor interface in Lennard-Jones fluids: some questions and answers J. Chem. Phys. 1999, 111, 8510-8523
12. Blas, F. J.; Bravo, A. I. M. V.; Miguez, J. M.; Pineiro, M. M.; MacDowell, L. G. Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains J. Chem. Phys. 2012, 137, 084706-1-11
13. Lukyanov, A. V.; Likhtman, A. E. Relaxation of surface tension in the free-surface boundary layer of simple Lennard-Jones liquids J. Chem. Phys. 2013, 138, 034712-1-034712-19
14. Neyt, J. C.; Wender, A.; Lachet, V.; Ghoufi, A.; Malfreyt, P. Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: prediction of the coexisting densities and surface tensions at different pressures and gas compositions J. Chem. Phys. 2013, 139, 024701-1-024701-11
15. Lauga, E.; Brenner, M. P.; Stone, H. A. Microfluidics: The No-Slip Boundary Condition. In Handbook of Experimental Fluid Mechanics; Foss, J.; Tropea, C.; Yarin, A., Eds.; Springer: New York, 2005.
16. Vinogradova, O. I.; Belayev, A. V. Wetting, Roughness and Hydrodynamics Slip. In Nanoscale Liquid Interfaces; Ondarcuhu, T.; Aimé, J.-P., Eds.; Pan Stanford Publishing: Singapore, 2013.
17. Li, Y.; Xu, J.; Li, D. Molecular dynamic simulation of nanoscale liquid flows Microfluid. Nanofluid. 2010, 9, 1011-1031
18. Neto, C.; Evans, D. R.; Bonaccurso, E.; Butt, H.-J.; Craig, V. S. J. Boundary slip in Newtonian liquids: a review of experimental studies Rep. Prog. Phys. 2005, 68, 2859-2897
19. Bouzigues, C. I.; Bocquest, L.; Charlaix, E.; Cottin-Bizonne, C.; Cross, B.; Joly, L.; Steinberger, A.; Ybert, C.; Tabeling, P. Using surface force apparatus, diffusion and velocimetry to measure slip lengths Philos. Trans. R. Soc. A 2008, 366, 1455-1468
20. Batchelor, G. K. An Introduction to Fluid Dynamics; Cambridge University Press: Cambridge, U.K., 1967.
21. Lam, Y. C.; Jiang, L.; Yue, C. Y.; Tam, K. C.; Li, L.; Hu, X. Interfacial slip between polymer melts studied by confocal microscopy and theological measurements J. Rheol. 2003, 47, 795-807
22. Park, H. E.; Lee, P. C.; Macosco, C. W. Polymer-polymer interfacial slip by direct visualization and by stress reduction J. Rheol. 2010, 54, 1207-1218
23. Zartman, G. D.; Wang, S.-Q. A particle tracking velocimetric study of interfacial slip at polymer-polymer interfaces Macromolecules 2011, 44, 9814-9820
24. Barsky, S.; Robbins, M. O. Molecular dynamics study of slip at the interface between immiscible polymers Phys. Rev. E 2001, 63, 021801-1-021801-7
25. Koplik, J.; Banavar, J. R. Slip, immiscibility and boundary conditions at the liquid-liquid interface Phys. Rev. Lett. 2006, 96, 044505-1-044505-5
26. Koplik, J.; Banavar, J. R. Molecular dynamics of interface rupture Phys. Fluids A 1993, 5, 521-536
27. Razavi, S.; Koplik, J.; Kretzschmar, I. The effect of capillary bridging on the Janus particle stability at the interface of two immiscible liquids Soft Matter 2013, 9, 4585-4589
28. Razavi, S.; Kretzschmar, I.; Koplik, J.; Colosqui, C. E. Nanoparticles at liquid interfaces: rotational dynamics and angular locking J. Chem. Phys. 2014, 140, 014904-1-014904-12
29. Pieranski, P. Two-dimensional interfacial colloidal crystals Phys. Rev. Lett. 1980, 45, 569-572
30. Glotzer, S. C.; Solomon, M. J.; Kotov, N. A. Self-assembly: From nanoscale to microscale colloids AIChE J. 2004, 50, 2978-2985
31. Crossley, S.; Faria, J.; Shen, M.; Resasco, D. E. Solid nanoparticles that catalyze biofuel upgrade reactions at the water/oil interface Science 2010, 327, 68-72
32. Kaz, D. M.; McGorty, R.; Mani, M.; Brenner, M. P.; Manoharan, V. N. Physical ageing of the contact line on colloidal particles at liquid interfaces Nat. Mater. 2012, 11, 138-142
33. Lin, Y.; Boker, A.; Skaff, H.; Cookson, D.; Dinsmore, A. D.; Emrick, T.; Russell, T. P. Nanoparticle assembly at fluid interfaces: Structure and dynamics Langmuir 2005, 21, 191-194
34. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1987.
35. Parseghian, V. A. van der Waals Forces; Cambridge University Press: New York, 2005.
36. Watanabe, H.; Ito, N.; Hu, C.-K. Phase diagram and universality of the Lennard-Jones gas-liquid system J. Chem. Phys. 2012, 136, 204102-1-204102-9
37. Kremer, K.; Grest, G. S. Molecular dynamics simulation for polymers in the presence of a heat bath Phys. Rev. A 1986, 36, 3628-3631
38. Cheng, S. F.; Lechman, J. B.; Plimpton, S. J.; Grest, G. S. Evaporation of Lennard-Jones fluids J. Chem. Phys. 2011, 134, 224704-1-224704-13
39. Koplik, J.; Zhang, R. Nanodrop impact on solid surfaces Phys. Fluids 2013, 25, 022003-1-12
40. Thompson, P. A.; Robins, M. O. Simulations of contact-line motion: slip and the dynamic contact angle Phys. Rev. Lett. 1989, 63, 766-769
41. Hunter, R. J. Foundations of Colloid Science, 2 nd ed.; Oxford University Press: New York, 2001.
42. Frenkel, D.; Smit, B. Understanding Molecular Simulation, 2 nd ed.; Academic Press: San Diego, 2002.
43. Evans, D. J.; Morriss, G. Statistical Mechanics of Nonequilibrium Liquids, 2 nd ed.; Cambridge University Press: New York, 2008.
44. Soddemann, T.; Dünweg, B.; Kremer, K. Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations Phys. Rev. E 2003, 68, 046702-1-046702-11
45. Thompson, P. A.; Troian, S. A general boundary condition for flow at solid surfaces Nature 1997, 389, 360-362
46. Patel, H. A.; Naumann, E. B.; Garde, S. Molecular structure and hydrophobic solvation thermodynamics at an octane-water interface J. Chem. Phys. 2003, 119, 9199-9206
47. Senapathi, S.; Berkowitz, M. L. Computer simulation study of the interface width of the liquid/liquid interface Phys. Rev. Lett. 2001, 87, 176101-1-176101-4
48. Rallison, J. M. The deformation of small viscous drops and bubbles in shear flow Annu. Rev. Fluid Mech. 1984, 16, 45-65
49. Koplik, J.; Banavar, J. R. Molecular structure of the coalescence of liquid interfaces Science 1992, 257, 1664-1666
50. Pal, S.; Koplik, J.; Banavar, J. R. Dynamics of nanoscale droplets Phys. Rev. E 2002, 65, 021504-1-021504-14
51. Svanberg, M.; Ming, L.; Markovic, N.; Pettersson, J. B. C. Collision dynamics of large water clusters J. Chem. Phys. 1998, 108, 5888-5897
52. Zhao, L.; Choi, P. Molecular dynamics simulation of the coalescence of nanometer-sized water droplets in n-heptane J. Chem. Phys. 2004, 120, 1935-1942
53. Roy, S.; Das, S. K. Dynamics and growth of droplets close to the two-phase coexistence curve in fluids Soft Matter 2013, 9, 4178-4187
54. Peters, G. H.; Eggebrecht, J. Obervation of droplet growth and coalescence in phase-separating Lennard-Jones fluids J. Phys. Chem. 1995, 99, 12335-12340
55. Lord Rayleigh On the instability of a viscous liquid under capillary force Philos. Mag. 1892, 34, 145-150
56. Ranatunga, R. J. K. U.; Nguyen, C. T.; Wilson, B. A.; Shinoda, W.; Nielsen, S. O. Molecular dynamics study of nanoparticles and non-ionic surfactant at an oil-water interface Soft Matter 2011, 7, 6942-6952
57. Luo, M.; Mazyar, O. A.; Zhu, Q.; Vaughn, M. W.; Hase, W. L.; Dai, L. L. Molecular dynamics simulation of nanoparticle self-assembly at a liquid-liquid interface Langmuir 2006, 22, 6385-6390
58. Cheung, D. L.; Bon, S. A. F. interaction of nanoparticles with ideal liquid-liquid interfaces Phys. Rev. Lett. 2009, 102, 066103-1-4
59. Cheung, D. L.; Carboneb, P. How stable are amphiphilic dendrimers at the liquid-liquid interface? Soft Matter 2013, 9, 6841-6850
60. de Gennes, P.-G. Soft matter (Nobel Lecture) Angew. Chem., Int. Ed. 1992, 31, 842-845
61. Kumar, A.; Park, B. J.; Tu, F.; Lee, D. Amphiphilic Janus particles at fluid interfaces Soft Matter 2013, 9, 6604-6617
62. Walther, A.; Müller, A. H. E. Janus particles: synthesis, self-assembly, physical properties, and applications Chem. Rev. 2013, 113, 5194-5261
63. Colosqui, C. E.; Morris, J. F.; Koplik, J. Colloidal adsorption at fluid interfaces: regime crossover from fast relaxation to physical aging Phys. Rev. Lett. 2013, 111, 028302-1-5
64. Glotzer, S. C.; Solomon, M. J. Anisotropy of building blocks and their assembly into complex structures Nat. Mater. 2007, 6, 557-562
65. Xia, Y.; Xia, X.; Wang, Y.; Xie, S. Shape-controlled synthesis of metal nanocrystals MRS Bull. 2013, 38, 335-344
66. Eggers, J.; Lister, J. R.; Stone, H. A. Coalescence of liquid drops J. Fluid Mech. 1999, 401, 293-310
67. Pothier, J.-C.; Lewis, L. J. Molecular dynamics study of the viscous to inertial crossover in nanodroplet coalescence Phys. Rev. B 2012, 85, 115447-1-10
68. Schlick, T. Molecular Modeling and Simulation; Springer: New York, 2002.
69. Schmid, F. Systems Involving Surfactants. In Computational Methods in Surface and Colloid Science; Borowko, M., Ed.; Surface Science Series; Marcel Dekker: New York, 2000; Vol. 89, pp 631-683
70. Tomassone, M. S.; Couzis, A.; Maldarelli, C.; Banavar, J. R.; Koplik, J. Molecular dynamics simulation of gaseous-liquid phase transitions of soluble and insoluble surfactants at a fluid interface J. Chem. Phys. 2001, 115, 8634-8642
71. Czabat, A. M.; Heslot, F.; Fraysse, N. Molecular layering in the spreading of wetting liquid drops Nature 1989, 338, 640-642
72. dOrtona, U.; De Coninck, J.; Koplik, J.; Banavar, J. R. Terraced spreading mechanisms for chain molecules Phys. Rev. E 1996, 53, 562-569
73. Venzmer, J. Superspreading-20 years of physicochemical research Curr. Opin. Colloid Interface Sci. 2011, 16, 307-313
74. Shen, Y.; Couzis, A.; Koplik, J.; Maldarelli, C.; Tomassone, M. S. Molecular dynamics study of the influence of surfactant structure on the spreading of droplets on solid surfaces Langmuir 2005, 21, 12160-12170
75. Halverson, J.; Maldarelli, C.; Couzis, A.; Koplik, J. Wetting of hydrophobic substrates by nanodroplets of aqueous trisiloxane and alkyl polyethoxylate surfactant solutions Chem. Eng. Sci. 2009, 64, 4657-4667
76. Nietzel, G. P.; DellAversana, P. Noncoalescence and nonwetting behavior of liquids Annu. Rev. Fluid Mech. 2002, 34, 267-89
77. DellAversana, P.; Koplik, J.; Banavar, J. R. Suppression of coalescence by shear and temperature gradients Phys. Fluids 1996, 8, 15-28