MOLECULAR DYNAMICS SIMULATION OF A POLYMER NANOCOMPOSITE

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BEHROUZ M.; ESLAMI H.

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Seminar: IRANIAN CHEMISTRY CONGRESS
Year:2013 | Issue:16

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Title

MOLECULAR DYNAMICS SIMULATION OF A POLYMER NANOCOMPOSITE

Author(s)

BEHROUZ M. | ESLAMI H. | Issue Writer Certificate

Keywords

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Abstract

MOLECULAR DYNAMICS SIMULATIONS ARE PERFORMED ON POLYAMIDE-6, 6+CARBON NANOTUBE COMPOSITES. TO EXAMINE THE EFFECT OF SURFACE CURVATURE ON THE NANOCOMPOSITE PROPERTIES, POLYMER-NANOTUBES SYSTEMS, CONTAINING NANOTUBES OF DIFFERENT DIAMETERS (CURVATURES) ARE SIMULATED. A SNAPSHOT OF THE SIMULATION BOX IS SHOWN IN FIGURE 1.THE SIMULATION RESULTS ARE ANALYZED TO DETERMINE ALTERNATION IN THE STRUCTURAL AND DYNAMICAL PROPERTIES OF POLYMER AT THE INTERFACE. THE RESULTS OF OUR SIMULATIONS ARE INDICATIVE OF FORMATION OF LAYERED POLYMER STRUCTURES BESIDE THE NANOTUBE SURFACE.POLYMER CHAINS BESIDE THE SURFACE ARE SHOWN TO ADOPT FLAT CONFORMATIONS. THE HYDROGEN BONDING IN POLYMER IS STUDIED IN DETAIL AND IT IS SHOWN THAT THE CHAINS BESIDE THE SURFACE ARE NOT CAPABLE OF HYDROGEN BOND FORMATION, BECAUSE OF THE GEOMETRICAL RESTRICTIONS. IN ALL CASES AN INTERPHASE THICKNESS AROUND 2.0 NM IS OBSERVED.AN EXAMINATION OF THE POLYMER DYNAMICS AT THE INTERFACE INDICATES THAT DYNAMIC DECELERATION DEPEND ON THE PARTICULAR DYNAMICAL QUANTITY OF INTEREST. FOR EXAMPLE, IN THE CASE OF A SHORT-TIME DYNAMICAL QUANTITY, LIKE HYDROGEN BOND FORMATION/RUPTURE, THE RELAXATION TIME IN CLOSE VICINITY OF THE SURFACE, VARIES A FEW PER CENT (COMPARED TO THE BULK SAMPLE). ON THE OTHER HAND, A SHORT-TIME DYNAMICAL PROPERTY, LIKE THE AUTOCORRELATION OF CHAIN END-TO-END VECTOR, RELAXES SEVERAL ORDERS OF MAGNITUDE SLOWER THAN THE CORRESPONDING BULK QUANTITY.

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APA: Copy

BEHROUZ, M., & ESLAMI, H.. (2013). MOLECULAR DYNAMICS SIMULATION OF A POLYMER NANOCOMPOSITE. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/915773/en

Vancouver: Copy

BEHROUZ M., ESLAMI H.. MOLECULAR DYNAMICS SIMULATION OF A POLYMER NANOCOMPOSITE. 2013. Available from: https://sid.ir/paper/915773/en

IEEE: Copy

M. BEHROUZ, and H. ESLAMI, “MOLECULAR DYNAMICS SIMULATION OF A POLYMER NANOCOMPOSITE,” presented at the IRANIAN CHEMISTRY CONGRESS. 2013, [Online]. Available: https://sid.ir/paper/915773/en

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