Uncrossability constraints in mesoscopic polymer melt simulations: Non-rouse behavior of C120H242

J.T. Padding; W.J. Briels

doi:10.1063/1.1385162

Uncrossability constraints in mesoscopic polymer melt simulations: Non-rouse behavior of C120H242

J.T. Padding, W.J. Briels

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

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The influence of uncrossability constraints on the dynamics of coarse-grained polymer melts was studied. In the first part, an attempt was made to describe how such a constraint may be implemented in a continuum simulation model. Following this, the method was applied to a C120H242 melt. In order to investigate the importance of various aspects of the model, two other systems were simulated. It was found that the uncrossability constraint is essential to reproduce microscopic dynamic correlation functions.

Originele taal-2	Engels
Pagina's (van-tot)	2846-2859
Aantal pagina's	14
Tijdschrift	Journal of Chemical Physics
Volume	115
Nummer van het tijdschrift	6
DOI's	https://doi.org/10.1063/1.1385162
Status	Gepubliceerd - 2001

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10.1063/1.1385162

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abstract = "The influence of uncrossability constraints on the dynamics of coarse-grained polymer melts was studied. In the first part, an attempt was made to describe how such a constraint may be implemented in a continuum simulation model. Following this, the method was applied to a C120H242 melt. In order to investigate the importance of various aspects of the model, two other systems were simulated. It was found that the uncrossability constraint is essential to reproduce microscopic dynamic correlation functions.",

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AB - The influence of uncrossability constraints on the dynamics of coarse-grained polymer melts was studied. In the first part, an attempt was made to describe how such a constraint may be implemented in a continuum simulation model. Following this, the method was applied to a C120H242 melt. In order to investigate the importance of various aspects of the model, two other systems were simulated. It was found that the uncrossability constraint is essential to reproduce microscopic dynamic correlation functions.

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Uncrossability constraints in mesoscopic polymer melt simulations: Non-rouse behavior of C120H242

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