Molecular simulation via connectivity-altering Monte Carlo and scale-jumping methods: application to amorphous polystyrene

T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. Vegt, van der, M.A.J. Michels

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Abstract

Well-equilibrated atactic-polystyrene (aPS) samples are obtained through the end-bridging Monte Carlo (EBMC) algorithm. A coarse-grained (CG) description of aPS is used; monomers are represented by two CG beads. The algorithm produces correct polymer conformations on all length scales, beyond the size of the CG beads. The code is very efficient, even though the acceptance of 0.001-0.005% is approximately 10-100 times lower than in the original EB code for PE. Systems of aPS of the order of 5000 monomers (50 chains of 100 monomers on average) can be equilibrated on all length scales within a week, in a single-processor run. The computer code is also adequate for simulations of other polymers that have the same regularity in their sequence of chemical groups and that are modeled at the same or at a coarser level of description.
Original languageEnglish
Pages (from-to)393-402
JournalMacromolecular Theory and Simulations
Volume17
Issue number7-8
DOIs
Publication statusPublished - 2008

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Polystyrenes
polystyrene
monomers
Monomers
beads
Polymers
simulation
polymers
regularity
acceptability
central processing units
Conformations
computer programs

Cite this

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title = "Molecular simulation via connectivity-altering Monte Carlo and scale-jumping methods: application to amorphous polystyrene",
abstract = "Well-equilibrated atactic-polystyrene (aPS) samples are obtained through the end-bridging Monte Carlo (EBMC) algorithm. A coarse-grained (CG) description of aPS is used; monomers are represented by two CG beads. The algorithm produces correct polymer conformations on all length scales, beyond the size of the CG beads. The code is very efficient, even though the acceptance of 0.001-0.005{\%} is approximately 10-100 times lower than in the original EB code for PE. Systems of aPS of the order of 5000 monomers (50 chains of 100 monomers on average) can be equilibrated on all length scales within a week, in a single-processor run. The computer code is also adequate for simulations of other polymers that have the same regularity in their sequence of chemical groups and that are modeled at the same or at a coarser level of description.",
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Molecular simulation via connectivity-altering Monte Carlo and scale-jumping methods: application to amorphous polystyrene. / Mulder, T.; Harmandaris, V.A.; Lyulin, A.V.; Vegt, van der, N.F.A.; Michels, M.A.J.

In: Macromolecular Theory and Simulations, Vol. 17, No. 7-8, 2008, p. 393-402.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Molecular simulation via connectivity-altering Monte Carlo and scale-jumping methods: application to amorphous polystyrene

AU - Mulder, T.

AU - Harmandaris, V.A.

AU - Lyulin, A.V.

AU - Vegt, van der, N.F.A.

AU - Michels, M.A.J.

PY - 2008

Y1 - 2008

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AB - Well-equilibrated atactic-polystyrene (aPS) samples are obtained through the end-bridging Monte Carlo (EBMC) algorithm. A coarse-grained (CG) description of aPS is used; monomers are represented by two CG beads. The algorithm produces correct polymer conformations on all length scales, beyond the size of the CG beads. The code is very efficient, even though the acceptance of 0.001-0.005% is approximately 10-100 times lower than in the original EB code for PE. Systems of aPS of the order of 5000 monomers (50 chains of 100 monomers on average) can be equilibrated on all length scales within a week, in a single-processor run. The computer code is also adequate for simulations of other polymers that have the same regularity in their sequence of chemical groups and that are modeled at the same or at a coarser level of description.

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