Collapse transition and crossover scaling for self-avoiding walks on the diamond lattice

A Monte Carlo study of self-avoiding walks on the diamond lattice is presented. This model incorporates some of the steric effects and short-range stiffness of real alkanes, and for a nearest-neighbour attractive interaction- epsilon is found to have a collapse transition at kB theta / epsilon =2.25+or-0.05. The behaviour of the chains in the vicinity of this theta -temperature is analysed with the help of recent 'crossover scaling' theories. It is shown that for finite chain length N there is a rather broad theta -region where the chains' behaviour is quasi-ideal. The width of this region wtheta behaves as omega 0 varies as N-12/, consistent with the blob picture. The peak of the specific heat occurs at the boundary between the theta -region and the region of collapsed chains. The authors also give rough estimates for the scaling functions describing the crossovers of the end-to-end distance and structure factor of the chains.

[1]  M. Fisher,et al.  On random walks with restricted reversals , 1958, Mathematical Proceedings of the Cambridge Philosophical Society.

[2]  Artur Baumgärtner,et al.  Statics and dynamics of the freely jointed polymer chain with Lennard-Jones interaction , 1980 .

[3]  A. Bellemans,et al.  On the osmotic second virial coefficient of polymer solutions , 1976 .

[4]  S. Edwards The statistical mechanics of polymers with excluded volume , 1965 .

[5]  P. G. de Gennes,et al.  Collapse of a flexible polymer chain II , 1978 .

[6]  J. D. Cloizeaux On the absence of flory terms in the energy and in the entropy of a polymer chain , 1976 .

[7]  John M. Deutch,et al.  Analysis of Monte Carlo results on the kinetics of lattice polymer chains with excluded volume , 1975 .

[8]  Simulation of the brownian motion of macromolecular chains. I. Local motions and chain conformations , 1979 .

[9]  Melvin Lax,et al.  Monte Carlo study of lattice polymer dynamics , 1977 .

[10]  C. Domb Phase transition in a polymer chain in dilute solution , 1974 .

[11]  D. Rapaport Numerical studies of collapsing polymers , 1977 .

[12]  D. Rapaport On the polymer phase transition , 1974 .

[13]  I. Webman,et al.  A Monte Carlo study of the collapse of a polymer chain , 1981 .

[14]  J. Mazur,et al.  The determination of chain statistical parameters by light scattering measurements. , 1975, Macromolecules.

[15]  M. Fisher,et al.  Configuration and Free Energy of a Polymer Molecule with Solvent Interaction , 1961 .

[16]  K. Binder,et al.  Monte Carlo renormalization of hard sphere polymer chains in two to five dimensions , 1981 .

[17]  P. G. de Gennes,et al.  Collapse of a polymer chain in poor solvents , 1975 .

[18]  Peter H. Verdier,et al.  Monte Carlo Studies of Lattice‐Model Polymer Chains. II. End‐to‐End Length , 1966 .

[19]  M. .. Moore Theory of the polymer coil-globule transition , 1977 .

[20]  Michael E. Fisher,et al.  The renormalization group in the theory of critical behavior , 1974 .

[21]  R. Perzynski,et al.  Dynamic measurements on polymer chain dimensions below the θ-temperature , 1982 .

[22]  Peter H. Verdier,et al.  Monte Carlo Studies of Lattice‐Model Polymer Chains. I. Correlation Functions in the Statistical‐Bead Model , 1966 .

[23]  P. Debye,et al.  Molecular-weight determination by light scattering. , 1947, The Journal of physical and colloid chemistry.

[24]  U. Bianchi,et al.  Dilute solution behaviour of polymers near the phase separation temperature , 1974 .

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

[26]  Marcel Janssens,et al.  Internal transition in an infinitely long polymer chain , 1975 .

[27]  P. Gennes,et al.  Cross-over in polymer solutions , 1978 .

[28]  M. Daoud,et al.  Temperature-concentration diagram of polymer solutions , 1976 .

[29]  Shao-Tang Sun,et al.  Coil-Globule Phase Transition in a Single Polystyrene Chain in Cyclohexane , 1980 .

[30]  S. Edwards The localization of electrons in disordered systems , 1970 .

[31]  F. T. Wall,et al.  Distribution of end-to-end lengths of self-avoiding walks on the diamond lattice , 1970 .

[32]  Kurt Binder,et al.  Monte Carlo study of entropy for face-centered cubic Ising antiferromagnets , 1981 .

[33]  A. Khokhlov,et al.  Some problems of the statistical physics of polymer chains with volume interaction , 1978 .

[34]  Scott Kirkpatrick,et al.  A very fast shift-register sequence random number generatorjournal of computational physics , 1981 .

[35]  B. Duplantier Tricritical properties of polymer chains in a poor solvent , 1980 .

[36]  A. T. Clark,et al.  Configurational properties of model lattice chains under varying solvent conditions , 1977 .

[37]  K. Binder Monte Carlo methods in statistical physics , 1979 .

[38]  Kurt Binder,et al.  Monte Carlo studies on the freely jointed polymer chain with excluded volume interaction , 1979 .

[39]  P. G. de Gennes,et al.  Exponents for the excluded volume problem as derived by the Wilson method , 1972 .

[40]  F. T. Wall,et al.  Mean-square intrachain separations for self-avoiding random walks and ring closures on the diamond lattice , 1970 .

[41]  A. Baumgärtner Self-entanglement effects on the Rouse dynamics of a polymer , 1981 .

[42]  Kurt Kremer,et al.  Self-avoiding-walks (SAW's) on diluted lattices, a Monte Carlo analysis , 1981 .

[43]  J. Cotton,et al.  Observation of the collapse of a polymer chain in poor solvent by small angle neutron scattering , 1978 .

[44]  I. Webman,et al.  Monte-Carlo studies of a polymer between planes, crossover between dimensionalities , 1980 .

[45]  D. S. McKenzie,et al.  The second osmotic virial coefficient of athermal polymer solutions , 1967 .

[46]  M. Lal,et al.  ‘Monte Carlo’ computer simulation of chain molecules III. Simulation of n-alkane molecules , 1971 .

[47]  M. Watts Application of the method of Pade approximants to the excluded volume problem , 1975 .

[48]  Frank L. McCrackin,et al.  Monte Carlo Studies of Configurational and Thermodynamic Properties of Self‐Interacting Linear Polymer Chains , 1968 .

[49]  F. McCrackin,et al.  Monte Carlo Studies of Self-Interacting Polymer Chains with Excluded Volume. I. Squared Radii of Gyration and Mean-Square End-to-End Distances and Their Moments , 1973 .

[50]  P. Gennes Theoretical methods of polymer statistics , 1977 .