The ideal and the pseudoideal state of macromolecules: a comparison

Bruns, W.

doi:10.1021/ma00142a066

Cited by 56 publications

(36 citation statements)

References 6 publications

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“…We do not know how big an effect this made in the data of Ref. 36, but the fluctuations seen, e.g., in Fig. 2 of that paper indicate that the effective sample size was much smaller than ours.…”

Section: Algorithm and Statistical Sample Characteristicscontrasting

confidence: 56%

Simulations of three-dimensional θ polymers

Grassberger

Hegger

1995

The Journal of Chemical Physics

145

188

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Using a new recursive sampling algorithm, we present simulation results for single three-dimensional chain polymers at and below the point. These simulations extend far into hitherto inaccessible regions as concerns chain length ͑up to Nϭ5000 for free chains, up to Nϭ300 000 for chains in a finite volume with periodic boundary conditions͒ and temperature. They show that the collapse is very sudden for large N, leading, e.g., to a nonmonotonic dependence of the end-to-end distance on N for fixed temperatures slightly below T . As expected, the critical exponents describing the size of the chain and the partition sum at TϭT are of mean-field type. But the logarithmic corrections to this mean-field behavior are very different from those predicted by field theoretic methods. Also, the critical exponent which describes how the monomer density deep inside a collapsed chain increases with T ϪT is not as predicted by mean-field theory.

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Section: Algorithm and Statistical Sample Characteristicscontrasting

confidence: 56%

Simulations of three-dimensional θ polymers

Grassberger

Hegger

1995

The Journal of Chemical Physics

145

188

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“…[57][58][59] For this value of E, a plot of R G /(Na ), due to the index dependence of the (renormalized) 2nd virial coefficient (''end effects''). As it will be seen later, the identification of the Y-point will be used to test correlations inside the transition zone of width of order O(N À1/2 ).…”

Section: Resultsmentioning

confidence: 99%

Monte Carlo study of the coil‐to‐globule transition of a model polymeric system

Rissanou

Anastasiadis

Bitsanis

2006

J Polym Sci B Polym Phys

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Monte Carlo computer simulations of single, flexible, self-avoiding chains on a cubic lattice have been performed upon conditions of increasing segment-segment cohesive energy (deteriorating solvent quality). The simulations spanned a wide range of chain lengths (20-10,000, i.e., up to molecular weights of a few millions) and cohesive energies (0.0-0.45k B T, i.e., from athermal to very poor solvents). The chain length dependence of the chain size in poor solvents was characterized by a wide plateau of almost null growth for intermediate chain lengths. This plateau was linked to the development of the incipient constant density core, while genuine power law dependence (1/3) was not reached even for the longest chains and poorest solvents simulated here. The mere appearance of a core required substantial chain lengths (higher than 1000; molecular weights of a few hundred thousands), while short chains underwent a gradual densification devoid of any qualitative changes in the density distribution. Sufficiently long chains became more but not quite spherical and underwent a reasonably sharp second order phase transition. The findings were generally in agreement with predictions of mean-field theory and with the use of the standard scaling variables, despite slight inconsistencies. Nevertheless, the results stress the fact that short chains never form a constant density core and that core-dominance on the globule's properties (''volume approximation'') is only valid for extraordinarily long chains [molecular weight of O( 10 9 )], an effect linked to the relatively diffuse nature of the surface layer and originating from chain connectivity in conjunction with spherical geometry.

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“…Some results for relatively short chains are available for the z=6 and For the cubic lattice of coordination number z=6, Bruns 18 found that two definitions of the Θ temperature (T Θ ) are equivalent in the limit of long chains, namely (a) the second osmotic virial coefficient is equal to zero and (b) the mean square end-to-end distance is proportional to the number of bonds. The common value was obtained 18 as T Θ = 3.713.…”

Section: Resultsmentioning

confidence: 99%

Phase Equilibria of Lattice Polymers from Histogram Reweighting Monte Carlo Simulations

1998

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Histogram-reweighting Monte Carlo simulations were used to obtain polymer / solvent phase diagrams for lattice homopolymers of chain lengths up to r=1000 monomers.The simulation technique was based on performing a series of grand canonical Monte Carlo calculations for a small number of state points and combining the results to obtain the phase behavior of a system over a range of temperatures and densities. Critical parameters were determined from mixed-field finite-size scaling concepts by matching the order parameter distribution near the critical point to the distribution for the threedimensional Ising universality class.Calculations for the simple cubic lattice (coordination number z=6) and for a high coordination number version of the same lattice

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The ideal and the pseudoideal state of macromolecules: a comparison

Cited by 56 publications

References 6 publications

Simulations of three-dimensional θ polymers

Simulations of three-dimensional θ polymers

Monte Carlo study of the coil‐to‐globule transition of a model polymeric system

Phase Equilibria of Lattice Polymers from Histogram Reweighting Monte Carlo Simulations

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