Effect of cut-off distance used in molecular dynamics simulations on fluid properties

Molecular Simulation

Volumn 36, Issue 11, 2010, Pages 856-864

  Huang, Cunkui ^a   Li, Chunli ^b   Choi, Phillip Y K ^b   Nandakumar, K ^c   Kostiuk, Larry W ^b  

^a ALBERTA INNOVATES TECHNOLOGY FUTURES   (Canada)

^b UNIVERSITY OF ALBERTA   (Canada)

^c LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

canonical ensemble; isothermal isobaric ensemble; molecular dynamics; role attractive force

Indexed keywords

ATTRACTIVE FORCE; CANONICAL ENSEMBLE; CUT-OFF; EQUILIBRIUM STRUCTURES; FLUID PROPERTY; FLUID TRANSPORT; HETEROGENEOUS SYSTEMS; HIGH DENSITY; INTERMOLECULAR POTENTIALS; ISOTHERMAL-ISOBARIC ENSEMBLE; LIQUID STRUCTURES; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; PERTURBATION THEORY; RADIAL DISTRIBUTION FUNCTIONS; SELF-DIFFUSION COEFFICIENTS; WCA POTENTIALS;

DISTRIBUTION FUNCTIONS; DYNAMICS; FLUIDS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; SULFUR COMPOUNDS;

TRANSPORT PROPERTIES;

EID: 77958192232     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2010.489556     Document Type: Article

References (34)

1. D. Chandler, J.D. Weeks, and H.C. Andersen, Van der waals picture of liquids, solids, and phase transformations, Science 220 (1983), pp. 787-794. (Pubitemid 13080151)
2. D. Chandler and J.D. Weeks, Equilibrium structure of simple liquids, Phys. Rev. Lett. 25 (1970), pp. 149-152.
3. J.D. Weeks and D. Chandler, Role of repulsive forces in determining the equilibrium Structure of Simple Liquids, J. Chem. Phys. 54 (1971), pp. 5237-5247.
4. L. Verlet and J.J. Weis, Equilibrium theory of simple liquids, Phys. Rev. A 5 (1972), pp. 939-952.
5. D. Beb-Amotz and G. Stell, Reformulation of Weeks-Chandler- Andersen perturbation theory directly in terms of a hard-sphere reference system, J. Phys. Chem. B 108 (2004), pp. 6877-6882.
6. M. Bishop, A. Masters, and J.H.R. Clarke, Equation of state of hard and Weeks-Chandler-Anderson hyperspheres in four and five dimensions, J. Chem. Phys. 110 (1999), p. 11449.
7. S. Hess and M. Kroger, Pressure of fluids and solids composed of particles interacting with a short-range repulsive potential, Phys. Rev. E 61 (2000), pp. 4629-4639.
8. L. Verlet, Computer "Experiments" on classical fluids. II. Equilibrium correlation functions, Phys. Rev. 165 (1968), pp. 201-214.
9. K.P. Travis and K. Gubbins, Poiseuille flow of Lennard-Jones fluids in narrow slit pores, J. Chem. Phys. 112 (2000), pp. 1984-1994.
10. X.J. Fan, N. Phan-Thien, N.T. Yong, and X. Diao, Molecular dynamics simulation of a liquid in a complex nano channel flow, Phys. Fluids 14 (2002), pp. 1146-1153. (Pubitemid 34305939)
11. L. Li, D. Bedrov, and G.D. Smith, Repulsive solvent-induced interaction between C60 fullerenes in water, Phys. Rev. E 71 (2005), 011502. (Pubitemid 40619946)
12. S.R. Challa and F.V. Swol, Molecular simulations of lubrication and solvation forces, Phys. Rev. E 73 (2006), 016306.
13. A.J. Markvoort, P.A. Hilbers, and S.V. Nedea, Molecular dynamics study of the influence of wall-gas interactions on heat flow in nanochannels, Phys. Rev. E 71 (2005), 066702.
14. S.C. Jain and V.S. Nanda, Equation of state and other associated properties of liquid argon and liquid methane, J. Phys. C: Solid State Phys. 4 (1971), pp. 3045-3056.
15. C. Huang, K. Nandakumar, P. Choi, and L.W. Kostiuk, Molecular dynamics simulation of a pressure-driven liquid transport process in a cylindrical nanopore using two self-adjusting plates, J. Chem. Phys. 124 (2006), 234701. (Pubitemid 43938911)
16. C. Huang, P. Choi, K. Nandakumar, and L.W. Kostiuk, Comparative study between continuum and atomistic approaches of liquid flow through a finite length-cylindrical nanopore, J. Chem. Phys. 126 (2007), 224702. (Pubitemid 46961606)
17. C. Huang, P. Choi, K. Nandakumar, and L.W. Kostiuk, Investigation of entrance and exit effects on liquid transport through a cylindrical nanopore, Phys. Chem. Chem. Phys. 10 (2008), pp. 186-192.
18. C. Huang, P. Choi, K. Nandakumar, and L.W. Kostiuk, Study solid wall-liquid interaction on pressure-driven liquid transport through a nanopore in a membrane, J. Nanosci. Nanotechnol. 9 (2009), pp. 793-798.
19. W.G. Hoover, D.J. Evans, R.B. Hickman, A.J.C. Ladd, W.T. Ashurst, and B. Moran, Lennard-Jones triple-point bulk and shear viscosities. Green-Kubo theory, Harniltonian mechanics, and nonequilibrium molecular dynamics, Phys. Rev. A 22 (1980), pp. 1690-1697.
20. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, and J.R. Haak, Molecular dynamics with coupling to an external bath, J. Chem. Phys. 81 (1984), pp. 3684-3690.
21. K. Rateitschak, R. Klages, and W.G. Hoover, The Nose-Hoover thermostated Lorentz gas, J. Stat. Phys. 101 (2000), pp. 61-77.
22. G. Drazer, J. Koplik, and A. Acrivos, Adsorption phenomena in the transport of a colloidal particle through a nanochannel containing a partially wetting fluid, Phys. Rev. Lett. 89 (2002), 244501.
23. J. Koplik, J.R. Banavar, and J.F. Willemsen, Molecular dynamics of fluid flow at solid surfaces, Phys. Fluids A1 5 (1989), pp. 781-794.
24. I. Bitsanis, J.J. Magda, M. Tirrell, and H.T. Davis, Molecular dynamics of flow in micropores, J. Chem. Phys. 87 (1987), pp. 1733-1750.
25. P.A. Thompson and S. Troian, A general boundary condition for liquid flow at solid surfaces, Nature 389 (1997), p. 360. (Pubitemid 27415212)
26. M. Cieplak, J. Koplik, and J.R. Bavanar, Boundary conditions at a fluid-solid interface, Phys. Rev. Lett. 86 (2001), pp. 803-806. (Pubitemid 32159794)
27. L. Xu, M.G. Sedugh, M. Sahimi, and T.T. Tsotsis, Nonequilibrium molecular dynamics simulation of transport of gas mixtures in nanopores, Phys. Rev. Lett. 80 (1998), pp. 3511-3514. (Pubitemid 128630646)
28. R.F. Cracknell, D. Nicholson, and N. Quirke, Direct molecular dynamics simulation of flow down a chemical potential gradient in a slit-shaped micropore, Phys. Rev. Lett. 74 (1995), pp. 2463-2466.
29. J. Weng, S. Park, J.R. Lukes, and C. Tien, Molecular dynamics investigation of thickness effect on liquid films, J. Chem. Phys. 113 (2000), pp. 5917-5923.
30. J.H. Irving and J.G. Kirkwood, The statistical mechanical theory of transport processes. IV. The equations of hydrodynamics, J. Chem. Phys. 18 (1950), pp. 817-829.
31. W. Yu, Z.Q. Wang, and D. Stroud, Empirical molecular-dynamics study of diffusion in liquid semiconductors, Phys. Rev. B 54 (1996), pp. 13946-13954. (Pubitemid 126801751)
32. J. Naghizadeh and S.A. Rice, Kinetic theory of dense fluids. X. Measurement and interpretation of self-diffusion, J. Chem. Phys. 36 (1962), pp. 2710-2720.
33. A. Eisenstein and N.S. Gingrich, The diffraction of X-rays by argon in the liquid, vapor, and critical regions, Phys. Rev. 62 (1942), pp. 261-270.
34. B.J. Yoon, M.S. Jhon, and H. Eyring, Radial distribution function of liquid argon according to significant structure theory, Proc. Natl Acad. Sci. USA 78 (1981), pp. 6588-6591.