Computer Simulation of a Flexible Polymer Chain in a Slit

Gao, He-Bei

doi:10.1007/978-3-642-25002-6_59

Cited by 3 publications

(2 citation statements)

References 12 publications

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“…The chain node coordinate (x, y, z) for the integer coordinates of a typical point is valued in the grid with lattice length is usually taken as the unit length 1. The impenetrable flat surface is placed at z = 0 and chain nodes are all located above the surface (z>0) with periodic boundary conditions in x, y direction [3,13].…”

Section: Model and Calculation Methodsmentioning

confidence: 99%

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Parallel Monte Carlo Simulation of Single Polymer Chain

Gao

Qian

2012

AMM

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We calculated the properties of a single flexible polymer chain adsorbed onto a planar surface with two types of nodes, denoted by letters A and B by Monte Carlo methods. One A-type node contacting to the surface has an attractive interaction of strength E=-1. One node of B-type has no affinity for the surface, E= 0. The polymer chain is modeled as a self-avoiding walk of N steps started at the center of the flat surface on the cubic lattice. Statistical properties of the polymer chain are computed by using message passing libraries. We obtain linear speedup by parallel computing the independent samples.

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Section: Model and Calculation Methodsmentioning

confidence: 99%

“…And then chain does Brownian motion in the next 100 N 2. 13 MCS, in which we record chain conformation at every 0.1N 2.13 MCS. The results are averaged over 1000 conformations for one independent sample.…”

Section: Parallel Computing Methodmentioning

confidence: 99%

Parallel Monte Carlo Simulation of Single Polymer Chain

Gao

Qian

2012

AMM

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Parallel Computing Properties of Tail Copolymer Chain

Li¹,

Gong²,

Gao³

et al. 2013

TELKOMNIKA

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A Scaling Algorithm of Self-avoiding Chain Adsorbed on the Surface

Gao¹,

Gu²,

Zhong³

et al. 2013

JSW

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A single polymer chain with one end tethered to an impenetrable flat surface is simulated by using Monte Carlo simulation method. The polymer chain is generated using self-avoiding walk method in the simple cubic lattice. The monomer does Brownian motion by the bondfluctuation method in the simulation. After a long Monte Carlo step, the conformation of the chain reaches equilibrium. There is a scaling relation between the surface contact number M and the chain length N at the critical adsorption temperature T c. The scaling algorithm is presented to determine the critical adsorption point T c by the variance between the interpolation value and the curve fitting value. The dependence of the surface contact number M on the chain length N is presented near the critical adsorption point T c by two critical exponents φ and δ. The results provide a new efficient method to locate the critical adsorption point and to find out the critical exponents.

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Computer Simulation of a Flexible Polymer Chain in a Slit

Cited by 3 publications

References 12 publications

Parallel Monte Carlo Simulation of Single Polymer Chain

Parallel Monte Carlo Simulation of Single Polymer Chain

Parallel Computing Properties of Tail Copolymer Chain

A Scaling Algorithm of Self-avoiding Chain Adsorbed on the Surface

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