Determination of interphase thickness and mechanical properties of effective nanofillers in polymer nanocomposites by molecular dynamic simulation

Wen Xu, Qinghua Zeng, Aibing Yu, Donald R Paul

Research output: Chapter in Book/Report/Conference proceedingConference PaperResearchpeer-review

10 Citations (Scopus)


The properties of interphase in polymer composites are often different from those of bulk polymer matrix, which may include chemical, physical, microstructural, and mechanical properties. The nature of interphase is critical to the overall properties and performance of polymer materials, in particular in nanofiller reinforced composites. Experimental efforts have been made to determine the effective interphase thickness and its properties, for example, by nanoindentation and nanoscratch techniques. Yet, it is very difficult to quantify the interphase and its properties because of its nanoscale nature and the unclear boundary. In this regard, computer simulation, e.g., molecular dynamics, provides an effective tool to characterize such interphase and the properties. In this work, molecular dynamics simulations are applied to quantify the interphase thickness in clay-based polymer nanocomposites. Then, the mechanical properties of the so-called effective nanofiller (i.e., the physical size of nanofiller plus the thickness of interphase) will be determined by a series of simulations.
Original languageEnglish
Title of host publicationMaterials Science Forum: 7th Pacific Rim International Conference on Advanced Materials and Processing (PRICM-7)
EditorsJian-Feng Nie, Allan Morton
Place of PublicationStafa-Zurich Switzerland
PublisherTrans Tech Publications
Pages1654 - 1657
Number of pages4
ISBN (Print)0255-5476
Publication statusPublished - 2010
Externally publishedYes
EventPacific Rim International Conference on Advanced Materials and Processing (PRICM-7) - Cairns QLD Australia, Stafa-Zurich Switzerland
Duration: 1 Jan 2010 → …


ConferencePacific Rim International Conference on Advanced Materials and Processing (PRICM-7)
CityStafa-Zurich Switzerland
Period1/01/10 → …

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