Calculation of volume effects in macromolecules by means of a Monte Carlo method: Non-self-intersecting chains on a cubic lattice

Kron, A.K.; Ptitsyn, Oleg B.

doi:10.1016/0032-3950(67)90277-8

Cited by 13 publications

(2 citation statements)

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“…A straightforward reptation algorithm is employed to effect the simulations. [51][52][53][54] First, a polymer chain is selected at random. One end of this chain is selected at random, and an attempt is made to remove this segment and replace it at the other end of the chain such that a new bond vector of random orientation is created.…”

Section: Model and Methodsmentioning

confidence: 99%

Adhesion promotion at a homopolymer–solid interface using random heteropolymers

Simmons

Chakraborty

1998

The Journal of Chemical Physics

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We investigate the potential uses for random heteropolymers ͑RHPs͒ as adhesion promoters between a homopolymer melt and a solid surface. We consider homopolymers of monomer ͑segment͒ type A which are naturally repelled from a solid surface. To this system we add RHPs with both A and B ͑attractive to the surface͒ type monomers to promote adhesion between the two incompatible substrates. We employ Monte Carlo simulations to investigate the effects of variations in the sequence statistics of the RHPs, amount of promoter added, and strength of the segmentsegment and segment-surface interaction parameters. Clearly, the parameter space in such a system is quite large, but we are able to describe, in a qualitative manner, the optimal parameters for adhesion promotion. The optimal set of parameters yield interfacial conformational statistics for the RHPs which have a relatively high adsorbed fraction and also long loops extending away from the surface that promote entanglements with the bulk homopolymer melt. In addition, we present qualitative evidence that the concentration of RHP segments per surface site plays an important role in determining the mechanism of failure ͑cohesive versus adhesive͒ at such an interface. Our results also provide the necessary input for future simulations in which the system may be strained to the limit of fracture.

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Section: Model and Methodsmentioning

confidence: 99%

Adhesion promotion at a homopolymer–solid interface using random heteropolymers

Simmons

Chakraborty

1998

The Journal of Chemical Physics

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“…Globular polymers display an interesting phase behavior [9,10] and may serve as model systems to study aspects of biological macromolecules [11,12,13,14]. Typically, approaches like the slithering snake algorithm [15,16,17,18] or various types of chain growth algorithms like PERM [19] are applied to sample such configurations.…”

Section: Introductionmentioning

confidence: 99%

Implementation and performance analysis of bridging Monte Carlo moves for off-lattice single chain polymers in globular states

Reith

Virnau

2010

Computer Physics Communications

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Bridging algorithms are global Monte Carlo moves which allow for an efficient sampling of single polymer chains. In this manuscript we discuss the adaptation of three bridging algorithms from lattice to continuum models, and give details on the corrections to the acceptance rules which are required to fulfill detailed balance. For the first time we are able to compare the efficiency of the moves by analyzing the occurrence of knots in globular states. For a flexible homopolymer chain of length N = 1000, independent configurations can be generated up to two orders of magnitude faster than with slithering snake moves.

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