Molecular Dynamics for Polymeric Fluids Using Discontinuous Potentials

Molecular dynamics simulation techniques for systems interacting with discontinuous potentials are discussed. Optimization and efficiency techniques are summarized for performing discontinuous molecular dynamics on serial computers with direct application to polymer-like fluids. Comparisons are presented for two algorithms: (1) single-event scheduling, and (2) multiple-event scheduling. The single-event scheduling algorithm is approximately 75% faster than the multiple-event scheduling algorithm for molecular fluids but yields equivalent performance for atomic fluids. For the single-event scheduling method, a combination of link lists and neighbor lists are used when searching for possible particle interactions. The combination of efficiency techniques permits multibillion time step simulations for relatively large systems on desktop workstations. Both discontinuous molecular dynamics codes for single and multiple-event scheduling algorithms are available on the Internet. The utility of the method is demonstrated for entangled chains, tethered chains, and heteronuclear chain mixtures.

[1]  C. Hall,et al.  Equilibrium conformations and dynamic relaxation of double‐tethered chain molecules at an impenetrable interface , 1996 .

[2]  C. Hall,et al.  Generalized Flory equations of state for hard heteronuclear chain molecules , 1996 .

[3]  R. Spontak,et al.  Effect of chain length and surface density on looped polymers grafted to an impenetrable surface , 1995 .

[4]  Steven W. Smith,et al.  Large-scale molecular dynamics study of entangled hard-chain fluids. , 1995, Physical review letters.

[5]  R. Spontak,et al.  CONFORMATIONAL ANALYSIS OF DOUBLE-TETHERED CHAIN MOLECULES AT AN IMPENETRABLE INTERFACE : A MONTE CARLO STUDY , 1994 .

[6]  C. Hall,et al.  Generalized flory equation of state for hard chain—hard monomer mixtures of unequal segment diameter , 1994 .

[7]  J. M. Haile,et al.  Molecular dynamics simulation : elementary methods / J.M. Haile , 1992 .

[8]  K. Binder,et al.  Structure and dynamics of grafted polymer layers: A Monte Carlo simulation , 1991 .

[9]  C. Hall,et al.  Molecular-dynamics simulation results for the pressure of hard-chain fluids , 1990 .

[10]  O. Borisov,et al.  Theory of steric stabilization of colloid dispersions by grafted polymers , 1990 .

[11]  G. Grest,et al.  Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation , 1990 .

[12]  R. Toral,et al.  Density profile of terminally anchored polymer chains: a Monte Carlo study , 1990 .

[13]  Gary S. Grest,et al.  Structure of a grafted polymer brush: a molecular dynamics simulation , 1989 .

[14]  M. P. Allen.  A Molecular Dynamics Simulation Study of Rigid and Non-rigid Hard Dumb-bells , 1989 .

[15]  M. Cates,et al.  Effects of polydispersity in the end-grafted polymer brush , 1989 .

[16]  Scott T. Milner,et al.  Theory of the grafted polymer brush , 1988 .

[17]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[18]  W. Press,et al.  Numerical recipes in C. The art of scientific computing , 1987 .

[19]  G. A. Chapela,et al.  Molecular dynamics for discontinuous potentials , 1986 .

[20]  P. G. de Gennes,et al.  Conformations of Polymers Attached to an Interface , 1980 .

[21]  J. Orban,et al.  Molecular dynamics of rigid and non-rigid necklaces of hard discs , 1980 .

[22]  D. C. Rapaport,et al.  The event scheduling problem in molecular dynamic simulation , 1980 .

[23]  P. Gennes.  Scaling Concepts in Polymer Physics , 1979 .

[24]  D. Rapaport.  Molecular dynamics study of a polymer chain in solution , 1979 .

[25]  D. Rapaport.  Molecular dynamics simulation of polymer chains with excluded volume , 1978 .

[26]  S. Edwards,et al.  Dynamics of concentrated polymer systems. Part 1.—Brownian motion in the equilibrium state , 1978 .

[27]  Donald E. Knuth,et al.  The Art of Computer Programming: Volume 3: Sorting and Searching , 1998 .

[28]  B. Quentrec,et al.  New method for searching for neighbors in molecular dynamics computations , 1973 .

[29]  T. Fox,et al.  The viscosity of polymers and their concentrated solutions , 1968 .

[30]  L. Verlet.  Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .

[31]  B. Alder,et al.  Studies in Molecular Dynamics. IV. The Pressure, Collision Rate, and Their Number Dependence for Hard Disks , 1967 .

[32]  R W Hockney,et al.  Computer Simulation Using Particles , 1966 .

[33]  B. Alder,et al.  Studies in Molecular Dynamics. II. Behavior of a Small Number of Elastic Spheres , 1960 .

[34]  B. Alder,et al.  Studies in Molecular Dynamics. I. General Method , 1959 .

[35]  P. E. Rouse.  A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers , 1953 .