Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

Procedia Engineering

Volumn 5, Issue , 2010, Pages 1268-1271

  Chen, Xianping ^a,b   Yuan, Cadmus A ^a,c   Wong, Cell K Y ^a   Zhang, G Q ^a,d  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b Gulin University of Electronic Technology   (China)

^c TNO   (Netherlands)

^d PHILIPS LIGHTING   (Netherlands)

Author keywords

Emeraldine base; Forcefields; Glass transition; Molecular dynamics

Indexed keywords

GLASS; GLASS TRANSITION; POLYANILINE; POTENTIAL ENERGY; SOLUBILITY;

ACCURATE MODELING; EMERALDINE BASE; FORCEFIELDS; GLASSY STATE; MECHANICAL AND PHYSICAL PROPERTIES; MOLECULAR MECHANICALS; PHYSICAL AND MECHANICAL PROPERTIES; SOLUBILITY PARAMETERS;

MOLECULAR DYNAMICS;

EID: 78650601348     PISSN: None     EISSN: 18777058     Source Type: Conference Proceeding    
DOI: 10.1016/j.proeng.2010.09.344     Document Type: Conference Paper

References (15)

1. Van Bai H, Shi GQ. Gas sensors based on conducting polymers. J Sens 2007;7:267-307.
2. Stejskal J, Republic C, Gilbert RG. Polyaniline. Preparation of a conducting polymer. Pure Appl Chem 2003;74(5):857-867.
3. Bekyarova E, Davis M, Burch T, Itkis ME, Zhao B; Sunshine S, Haddon RC. Chemically functionalized single-walled carbon nanotubes as ammonia sensors. J Phys Chem B 2004;108:19717-19720.
4. Shevade AV, Ryan MA, Homer ML, Manfreda AM, Zhou H, Manatt KS. Molecular modeling of polymer composite-analyte interactions in electronic nose sensors. Sens Actuators B 2003;93:84-91.
5. Zeng QH, Yua AB, Lu GQ. Multiscale modeling and simulation of polymer nanocomposites. Prog Polym Sci 2008;33:191-269.
6. Shacklette L, Han C. Solubility and dispersion characteristics of polyaniline. Mat Res Soc: Symp Proc 1994;328:157-166.
7. Skotheim TA, Elsenbaumer RL, Reynolds JR. Handbook of conducting polymers. New York: Marcel Dekker; 1998.
8. Pellegrino J, Radebaugh R, Mattes BR. Gas sorption in polyaniline. 1. emeraldine base. Macromolecules 1996;29(14):4985-4991.
9. Wei Y, Jang GY, Hsueh KF, Scherr EM, MacDiarmid AG, Epstein AJ. Thermal transitions and mechanical properties of films of chemically prepared polyaniline. Polyme 1992;33:314-322.
10. Wu CF, Xu EJ. Atomistic molecular simulations of structure and dynamics of crosslinked epoxy resin. Polyme 2007;48:5802-5812.
11. Fried JR. Li B, Atomistic simulation of the glass transition of di-substituted polysilanes. Comput Theor Polym Sci 2001;11:273-281.
12. Soldera A. Energetic analysis of the two PMMA chain tacticities and PMA through molecular dynamics simulations. Polyme 2002;43:4269-4275.
13. Soldera A. Comparison between the glass transition temperatures of the two PMMA tacticities: a molecular dynamics simulation point of view. Macromol Symp 1998;133:21-23.
14. Yang H, Li ZS, Qian HJ, Yang YB, Zhang XB, Sun SC. Molecular dynamics simulation studies of binary blend miscibility of poly(3-hydroxybutyrate) and poly(ethylene oxide). Polyme 2004;45:453-457.
15. Yu KQ, Li ZS, Sun J. Polymer structures and glass transition: a molecular dynamics simulation study. Macromol Theory Simul 2001;10:624-633.