Simulation of the initial development of an inhomogeneous structure upon cooling an elastomeric polypropylene from a homogeneous melt

Polymer

Volumn 43, Issue 25, 2002, Pages 7007-7015

  Xu, Guoqiang ^a   Mattice, Wayne L ^a  

^a The University of Akron   (United States)

Author keywords

Dynamics; Elastomeric polypropylene; Monte Carlo simulation

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; COOLING; CRYSTALLIZATION; ELASTOMERS; LOW TEMPERATURE EFFECTS; MOLECULES;

INTERMOLECULAR INTERACTIONS;

POLYPROPYLENES;

ELASTOMER; POLYPROPYLENE;

ARTICLE; CALCULATION; CHEMICAL REACTION; CONFORMATION; COOLING; CORRELATION ANALYSIS; CRYSTAL; GAS; ISOMERISM; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MONTE CARLO METHOD; REACTION ANALYSIS; ROTATION; STRUCTURE ANALYSIS; THERMAL ANALYSIS;

COMPUTER SIMULATION; COOLING; ELASTOMER; MOLECULAR STRUCTURE; POLYMER MELT; POLYPROPYLENE;

EID: 0037190771     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0032-3861(02)00641-9     Document Type: Article

References (27)

1. Soga K, Shiono T. Ziegler-Natta catalysts for olefin polymerizations. Prog Polym Sci 1997;22:1503.
2. Bravakis AM, Bailey LE, Pigeon M, Collins S. Synthesis of elastomeric poly(propylene) using unsymmetrical zirconocene catalysts, marked reactivity differences of 'rac'- and 'meso'-like diastereomers. Macromolecules 1998;31:1000.
3. Carlson ED, Krejchi MT, Shah CD, Terakawa T, Waymouth RM, Fuller GG. Rheological and thermal properties of elastomeric polypropylene. Macromolecules 1998;31:5343.
4. Gauthier WJ, Collins S. Elastomeric poly(propylene), propagation models and relationship to catalyst structure. Macromolecules 1995; 28:3779.
5. Chien JCW, Iwamoto Y, Rausch MD, Wedler W, Winter HH. Homogeneous binary zirconocenium catalyst system for polypropylene polymerizations. 1. Isotactic/atactic interfacial compatabilized polymer having thermoplastic elastomeric properties. Macromolecules 1997;30:3447.
6. Yu H, Krejchi MT, Shah CD, Myers CL, Waymouth RM. Elastomeric polypropylenes from unbridged (2-phenylindene) zirconocene catalysts. Macromolecules 1998;31:6908.
7. Madkour TM, Mark JE. Modeling of crystallization in stereoblock polypropylene. Idealized structure showing the effect of isotactic block lengths and their polydispersity. Polymer 1998;39:6085.
8. Madkour TM, Mark JE. Simulation on crystallization in stereoblock poly(propylene): Idealized structure showing the effect of atactic block length. Macromol Theor Simul 1998;7:69.
9. Clancy TC, Pütz M, Weinhold JD, Curro JG, Mattice WL. Mixing of isotactic and syndiotactic polypropylenes in the melt. Macromolecules 2000;33:9452.
10. Lohse DJ. The melt compatibility of blends of polypropylene and ethylene-propylene copolymers. Polym Engng Sci 1986;26:1500.
11. Thomann R, Kressler J, Setz S, Wang C, Mülhaupt R. Morphology and phase behavior of blends of syndiotactic and isotactic polypropylene. 1. X-ray scattering, light microscopy, atomic force microscopy, and scanning electron microscopy. Polymer 1996;37: 2627.
12. Thomann R, Kressler J, Rudolf B, Mülhaupt R. Morphology and phase behavior of blends of syndiotactic and isotactic polypropylene. 2. Differential scanning calorimetry, light transmission measure. ments, and PVT measurements. Polymer 1996;37:2635.
13. Maier RD, Thomann R, Kressler J, Mülhaupt R, Rudolf B. The influence of stereoregularity on the miscibility of poly(propylenes). J Polym Sci, Part B: Polym Phys 1997;35:1135.
14. Baschnagel J, Binder K, Doruker P, Gusev AA, Hahn O, Kremer K, Mattice WL, Müller-Plathe F, Murat M, Paul W, Santos S, Suter UW, Tries V. Bridging the gap between atomistic and coarse-grained models of polymers, status and perspectives. Adv Polym Sci 2000; 152:41.
15. Clancy TC, Mattice WL. Role of the attractive portion of the Lennard-Jones potential in the homogeneity of melts of isotactic and syndiotactic polypropylene. J Chem Phys 2001;115:8221.
16. Xu G, Clancy TC, Mattice WL, Kumar SK. Increase in the chemical potential of syndiotactic polypropylene upon mixing with atactic or isotactic polypropylene in the melt. Macromolecules 2002;35:3309.
17. Rapold RF, Mattice WL. New high-coordination lattice model for RIS polymer chains. J Chem Soc, Faraday Trans 1995;91:2435.
18. Haliloglu T, Mattice WL. Mapping of rotational isomeric state chains with asymmetric torsional potential energy functions on a high coordination lattice, application to polypropylene. J Chem Phys 1998; 108:6989.
19. Orwoll RA. In: Mark JE, editor. Physical Properties of Polymers Handbook. Woodbury, NY: American Institute of Physics; 1996. p. 81.
20. Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E, Equation-of-state calculations by fast computing machines. J Chem Phys 1953;21:1087.
21. Suter UW, Pucci S, Pino P. Epimerization of 2,4,6,8-tetramethylnonane and 2,4,6,8,10-pentamethylundecane, low molecular weight compounds of polypropylene. J Am Chem Soc 1975;97:1018.
22. Reid RC, Prausnitz JM, Poling BE. The Properties of Gases and Liquids, 4th ed. New York: McGraw-Hill; 1987. p. 734.
23. Cho J, Mattice WL. Estimation of long-range interactions in coarse-grained rotational isomeric state polyethylene chains on a high coordination lattice. Macromolecules 1997;30:637.
24. Doruker P, Mattice WL. Reverse mapping of coarse-grained polyethylene chains from the second nearest neighbor diamond lattice to an atomistic model in continuous space. Macromolecules 1997;30:5520.
25. Clancy TC, Mattice WL. Rotational isomeric state chains on a high coordination lattice: Dynamic Monte Carlo algorithm details. J Chem Phys 2000;112:10049.
26. Madkour TM, Mark JE. Mesoscopic modeling of the polymerization, morphology, and crystallization of stereoblock and stereoregular polypropylenes. J Polym Sci B 2002;40:840.
27. Tries V, Paul W, Baschnagel J, Binder K. Modeling polyethylene with the bond fluctuation model. J Chem Phys 1997;106:738.