# HOW MANY MONOMER REPEAT UNITS ARE NECESSARY FOR RELIABLE MOLECULAR DYNAMICS SIMULATION?

> Title: HOW MANY MONOMER REPEAT UNITS ARE NECESSARY FOR RELIABLE MOLECULAR DYNAMICS SIMULATION? Page Range: p.483-489 Author(s): Kwon Y W; Harrell A F File size: 94K Download the pdf (subscribers only) Buy the pdf (non-subscribers) Journal: Polymers and Polymer Composites Issue Year:...

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Published: 2004-06-01T00:00:00+00:00
Categories: Polymers and Polymer Composites

**Title: HOW MANY MONOMER REPEAT UNITS ARE NECESSARY FOR RELIABLE MOLECULAR DYNAMICS SIMULATION?**
 Page Range: p.483-489
 Author(s): Kwon Y W; Harrell A F
 File size: 94K
 ![](http://dload.gif) [Download the pdf](http://journals.asp?Page=111&JournalDownload=ON&JournalType=ppc&JournalIssue=ppc12-6&JournalID=100159&JIP=) (subscribers only)
 ![](http://handbuy.gif) Buy the pdf (non-subscribers)
 Journal: Polymers and Polymer Composites
 Issue Year: ppc
 Volume: 12
 Issue No: No. 6

**Abstract**
 A series of numerical tests was carried out in an attempt to answer the question of how many monomer repeat units are necessary in molecular dynamics simulation in order to obtain reliable i.e. repeatable solutions. Based on the numerical results, reliable solutions were found to require approximately ten thousand monomer repeat units at minimum, which was the sum of the monomer units in every polymer chain molecule. For a particle reinforced composite that consists of metallic atoms embedded in a polymer matrix, the minimum number of total monomer repeat units in the polymer matrix was found to be approximately five thousand for reliable solutions. 13 refs.

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