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An effective bead-spring model for polymer simulation

Bin Liu's picture

An effective bead-spring model combining the advantages of large time steps of traditional bead-rod models and computational rigor of traditional bead-spring models is proposed to simulate the dynamic behaviors of flexible polymer chains with arbitrary longitudinal stiffness. The proposed model can be used to simulate many types of polymer chains or networks with different chain elasticity via a unified integration scheme with reasonably large time steps. The paper can be found at http://dx.doi.org/10.1016/j.jcp.2007.11.012

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Henry Tan's picture

Bin,

Can the model be used to simulate the cohesive law for interfaces between polymer and crystals? What are the data need to be known before the simulation?

Henry.

Bin Liu's picture

Hi, Henry.

I am not sure if bead-spring model alone can be used to characterize the cohesive law for the interface, since there is no softening part in tension-extension curve and no fracture or breaking criterion in bead-spring models. Our work actually is aimed to improve the efficiency of simulations on bead-spring or bead-rod chains/networks. Whether a system can be idealized to bead-spring networks is beyond the scope of this paper and our knowledge.

Hi, Bin Liu! I deal with numerical simulation of dynamic deformation and buckling of nanostructures. If you take an interest in my work, I would like to send you my paper(please send me your email), which was published in ICF 2007, Moscow. Many thanks, Alex

email me: kirgiz8@ngs.ru

Bin Liu's picture

Hi, Alex,

Please send the paper to liubin@tsinghua.edu.cn.  I would like to read it. Thanks.

 

 

 

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