메뉴 건너뛰기




Volumn 152, Issue 1-3, 2008, Pages 184-194

Molecular dynamics simulation of temperature and pressure effects on the intermediate length scale dynamics and zero shear rate viscosity of cis-1,4-polybutadiene: Rouse mode analysis and dynamic structure factor spectra

Author keywords

Fragility; Homogeneous and heterogeneous dynamics; Molecular dynamics; Pressure; Relaxation; Rouse modes; Temperature; Viscosity

Indexed keywords

COMPUTER SIMULATION; POLYBUTADIENES; PRESSURE DISTRIBUTION; QUANTUM CHEMISTRY; SHEAR DEFORMATION; TEMPERATURE DISTRIBUTION; VISCOSITY;

EID: 43649098929     PISSN: 03770257     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnnfm.2007.10.011     Document Type: Article
Times cited : (23)

References (56)
  • 1
    • 0032683611 scopus 로고    scopus 로고
    • Comparison of the pressure and temperature dependence of the elastic incoherent scattering for the polymers polybutadiene and polyisobutylene
    • Frick B., and Alba-Simionesco C. Comparison of the pressure and temperature dependence of the elastic incoherent scattering for the polymers polybutadiene and polyisobutylene. Phys. B: Condens. Matter 266 (1999) 13-19
    • (1999) Phys. B: Condens. Matter , vol.266 , pp. 13-19
    • Frick, B.1    Alba-Simionesco, C.2
  • 3
    • 37649032455 scopus 로고    scopus 로고
    • B. Frick, C. Alba-Simionesco, K.H. Andersen, L. Willner, Influence of density and temperature on the microscopic structure and the segmental relaxation of polybutadiene, Phys. Rev. E 67 (2003) 051801-1-15.
    • B. Frick, C. Alba-Simionesco, K.H. Andersen, L. Willner, Influence of density and temperature on the microscopic structure and the segmental relaxation of polybutadiene, Phys. Rev. E 67 (2003) 051801-1-15.
  • 4
    • 0043267537 scopus 로고    scopus 로고
    • Pressure dependence of the segmental relaxation of polybutadiene and polyisobutylene and influence of molecular weight
    • Frick B., Dosseh G., Cailliaux A., and Alba-Simionesco C. Pressure dependence of the segmental relaxation of polybutadiene and polyisobutylene and influence of molecular weight. Chem. Phys. 292 (2003) 311-323
    • (2003) Chem. Phys. , vol.292 , pp. 311-323
    • Frick, B.1    Dosseh, G.2    Cailliaux, A.3    Alba-Simionesco, C.4
  • 5
    • 3943089693 scopus 로고
    • Neutron-spin-echo investigation on the dynamics of polybutadiene near the glass-transition
    • Richter D., Frick B., and Farago B. Neutron-spin-echo investigation on the dynamics of polybutadiene near the glass-transition. Phys. Rev. Lett. 61 (1988) 2465-2468
    • (1988) Phys. Rev. Lett. , vol.61 , pp. 2465-2468
    • Richter, D.1    Frick, B.2    Farago, B.3
  • 6
    • 0042766321 scopus 로고    scopus 로고
    • Intermediate length scale dynamics in glass forming polymers: coherent and incoherent quasielastic neutron scattering results on polyisobutylene
    • Arbe A., Colmenero J., Farago B., Monkenbusch M., Buchenau U., and Richter D. Intermediate length scale dynamics in glass forming polymers: coherent and incoherent quasielastic neutron scattering results on polyisobutylene. Chem. Phys. 292 (2003) 295-309
    • (2003) Chem. Phys. , vol.292 , pp. 295-309
    • Arbe, A.1    Colmenero, J.2    Farago, B.3    Monkenbusch, M.4    Buchenau, U.5    Richter, D.6
  • 7
    • 0001603980 scopus 로고    scopus 로고
    • Effect of pressure on the segmental and chain dynamics of polyisoprene. Molecular weight dependence
    • Floudas G., Gravalides C., Reisinger T., and Wegner G. Effect of pressure on the segmental and chain dynamics of polyisoprene. Molecular weight dependence. J. Chem. Phys. 111 (1999) 9847-9852
    • (1999) J. Chem. Phys. , vol.111 , pp. 9847-9852
    • Floudas, G.1    Gravalides, C.2    Reisinger, T.3    Wegner, G.4
  • 8
    • 0036723032 scopus 로고    scopus 로고
    • Local and global dynamics of polylactides. A dielectric spectroscopy study
    • Mierzwa M., Floudas G., Dorgan J., Knauss D., and Wegner J. Local and global dynamics of polylactides. A dielectric spectroscopy study. J. Non-Cryst. Solids 307 (2002) 296-303
    • (2002) J. Non-Cryst. Solids , vol.307 , pp. 296-303
    • Mierzwa, M.1    Floudas, G.2    Dorgan, J.3    Knauss, D.4    Wegner, J.5
  • 9
    • 0037056276 scopus 로고    scopus 로고
    • Pressure and temperature dependence of the alpha-relaxation in poly(methyltolylsiloxane)
    • Paluch M., Pawlus S., and Roland C.M. Pressure and temperature dependence of the alpha-relaxation in poly(methyltolylsiloxane). Macromolecules 35 (2002) 7338-7342
    • (2002) Macromolecules , vol.35 , pp. 7338-7342
    • Paluch, M.1    Pawlus, S.2    Roland, C.M.3
  • 11
    • 0032474401 scopus 로고    scopus 로고
    • Temperature dependence of mechanical and dielectric relaxation in cis-1,4-polyisoprene
    • Santangelo P.G., and Roland C.M. Temperature dependence of mechanical and dielectric relaxation in cis-1,4-polyisoprene. Macromolecules 31 (1998) 3715-3719
    • (1998) Macromolecules , vol.31 , pp. 3715-3719
    • Santangelo, P.G.1    Roland, C.M.2
  • 12
    • 33744461555 scopus 로고    scopus 로고
    • Breakdown of time-temperature superposition principle and universality of chain dynamics in polymers
    • Ding Y.F., and Sokolov A.P. Breakdown of time-temperature superposition principle and universality of chain dynamics in polymers. Macromolecules 39 (2006) 3322-3326
    • (2006) Macromolecules , vol.39 , pp. 3322-3326
    • Ding, Y.F.1    Sokolov, A.P.2
  • 13
    • 33244496634 scopus 로고    scopus 로고
    • G. Floudas, K. Mpoukouvalas, P. Papadopoulos, The role of temperature and density on the glass-transition dynamics of glass formers, J. Chem. Phys. 124 (2006) 074905-1-5.
    • G. Floudas, K. Mpoukouvalas, P. Papadopoulos, The role of temperature and density on the glass-transition dynamics of glass formers, J. Chem. Phys. 124 (2006) 074905-1-5.
  • 14
    • 0026924432 scopus 로고
    • Viscoelastic properties of amorphous polymers. 1. Different temperature dependences of segmental relaxation and terminal dispersion
    • Plazek D.J., Zheng X.D., and Ngai K.L. Viscoelastic properties of amorphous polymers. 1. Different temperature dependences of segmental relaxation and terminal dispersion. Macromolecules 25 (1992) 4920-4924
    • (1992) Macromolecules , vol.25 , pp. 4920-4924
    • Plazek, D.J.1    Zheng, X.D.2    Ngai, K.L.3
  • 15
    • 36449002646 scopus 로고
    • Breakdown of the Rouse model for polymers near the glass-transition temperature
    • Plazek D.J., Schlosser E., Schonhals A., and Ngai K.L. Breakdown of the Rouse model for polymers near the glass-transition temperature. J. Chem. Phys. 98 (1993) 6488-6491
    • (1993) J. Chem. Phys. , vol.98 , pp. 6488-6491
    • Plazek, D.J.1    Schlosser, E.2    Schonhals, A.3    Ngai, K.L.4
  • 16
    • 1642359257 scopus 로고    scopus 로고
    • High-pressure study of the local dynamics of melt cis-1,4-polybutadiene and cis-1,4-polyisoprene
    • Kirpatch A., and Adolf D.B. High-pressure study of the local dynamics of melt cis-1,4-polybutadiene and cis-1,4-polyisoprene. Macromolecules 37 (2004) 1576-1582
    • (2004) Macromolecules , vol.37 , pp. 1576-1582
    • Kirpatch, A.1    Adolf, D.B.2
  • 17
    • 0037159421 scopus 로고    scopus 로고
    • Pressure and temperature dependence of the melt segmental dynamics of cis-1,4-polyisoprene via time resolved optical spectroscopy
    • Punchard B.J., and Adolf D.B. Pressure and temperature dependence of the melt segmental dynamics of cis-1,4-polyisoprene via time resolved optical spectroscopy. J. Chem. Phys. 117 (2002) 7774-7780
    • (2002) J. Chem. Phys. , vol.117 , pp. 7774-7780
    • Punchard, B.J.1    Adolf, D.B.2
  • 18
    • 33644602807 scopus 로고    scopus 로고
    • G. Tsolou, V.A. Harmandaris, V.G. Mavrantzas, Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene, J. Chem. Phys. 124 (2006) 084906-1-11.
    • G. Tsolou, V.A. Harmandaris, V.G. Mavrantzas, Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene, J. Chem. Phys. 124 (2006) 084906-1-11.
  • 19
    • 33750906778 scopus 로고    scopus 로고
    • Temperature and pressure effects on local structure and chain packing in cis-1,4-polybutadiene from detailed molecular dynamics simulations
    • Tsolou G., Harmandaris V.A., and Mavrantzas V.G. Temperature and pressure effects on local structure and chain packing in cis-1,4-polybutadiene from detailed molecular dynamics simulations. Macromol. Theor. Simul. 15 (2006) 381-393
    • (2006) Macromol. Theor. Simul. , vol.15 , pp. 381-393
    • Tsolou, G.1    Harmandaris, V.A.2    Mavrantzas, V.G.3
  • 21
    • 4544387434 scopus 로고    scopus 로고
    • A molecular dynamics simulation study of the alpha-relaxation in a 1,4-polybutadiene melt as probed by the coherent dynamic structure factor
    • Smith G., Bedrov D., and Paul W. A molecular dynamics simulation study of the alpha-relaxation in a 1,4-polybutadiene melt as probed by the coherent dynamic structure factor. J. Chem. Phys. 121 (2004) 4961-4967
    • (2004) J. Chem. Phys. , vol.121 , pp. 4961-4967
    • Smith, G.1    Bedrov, D.2    Paul, W.3
  • 22
    • 0026927452 scopus 로고
    • An explanation of anomalous dielectric-relaxation properties of poly(propylene glycol)
    • Ngai K.L., Schonhals A., and Schlosser E. An explanation of anomalous dielectric-relaxation properties of poly(propylene glycol). Macromolecules 25 (1992) 4915-4919
    • (1992) Macromolecules , vol.25 , pp. 4915-4919
    • Ngai, K.L.1    Schonhals, A.2    Schlosser, E.3
  • 23
    • 0001338716 scopus 로고
    • Physical origin of the anomalous temperature-dependence of the steady-state compliance of low-molecular weight polystyrene
    • Ngai K.L., Plazek D.J., and Deo S.S. Physical origin of the anomalous temperature-dependence of the steady-state compliance of low-molecular weight polystyrene. Macromolecules 20 (1987) 3047-3054
    • (1987) Macromolecules , vol.20 , pp. 3047-3054
    • Ngai, K.L.1    Plazek, D.J.2    Deo, S.S.3
  • 24
    • 20544469384 scopus 로고    scopus 로고
    • P. Papadopoulos, G. Floudas, I. Schnell, H.A. Klok, T. Aliferis, H. Iatrou, N. Hadjichristidis, "Glass transition" in peptides: temperature and pressure effects, J. Chem. Phys. 122 (2005) 224906-1-4.
    • P. Papadopoulos, G. Floudas, I. Schnell, H.A. Klok, T. Aliferis, H. Iatrou, N. Hadjichristidis, "Glass transition" in peptides: temperature and pressure effects, J. Chem. Phys. 122 (2005) 224906-1-4.
  • 25
    • 0242578243 scopus 로고    scopus 로고
    • K. Mpoukouvalas, G. Floudas, Phase diagram of poly(methyl-p-tolyl-siloxane): a temperature- and pressure-dependent dielectric spectroscopy investigation, Phys. Rev. E 68 (2003) 031801-1-8.
    • K. Mpoukouvalas, G. Floudas, Phase diagram of poly(methyl-p-tolyl-siloxane): a temperature- and pressure-dependent dielectric spectroscopy investigation, Phys. Rev. E 68 (2003) 031801-1-8.
  • 26
    • 15344344111 scopus 로고    scopus 로고
    • Temperature and density effects on the local segmental and global chain dynamics of poly(oxybutylene)
    • Casalini R., and Roland C.M. Temperature and density effects on the local segmental and global chain dynamics of poly(oxybutylene). Macromolecules 38 (2005) 1779-1788
    • (2005) Macromolecules , vol.38 , pp. 1779-1788
    • Casalini, R.1    Roland, C.M.2
  • 27
    • 0032047983 scopus 로고    scopus 로고
    • Dynamics of linear and star poly(oxypropylene) studied by dielectric spectroscopy and rheology
    • Nicolai T., and Floudas G. Dynamics of linear and star poly(oxypropylene) studied by dielectric spectroscopy and rheology. Macromolecules 31 (1998) 2578-2585
    • (1998) Macromolecules , vol.31 , pp. 2578-2585
    • Nicolai, T.1    Floudas, G.2
  • 28
    • 0037465037 scopus 로고    scopus 로고
    • Temperature and volume effects on local segmental relaxation in poly(vinyl acetate)
    • Roland C.M., and Casalini R. Temperature and volume effects on local segmental relaxation in poly(vinyl acetate). Macromolecules 36 (2003) 1361-1367
    • (2003) Macromolecules , vol.36 , pp. 1361-1367
    • Roland, C.M.1    Casalini, R.2
  • 29
    • 0032095387 scopus 로고    scopus 로고
    • Slow dielectric relaxation of cis-polyisoprene near the glass transition temperature
    • Adachi K., and Hirano H. Slow dielectric relaxation of cis-polyisoprene near the glass transition temperature. Macromolecules 31 (1998) 3958-3962
    • (1998) Macromolecules , vol.31 , pp. 3958-3962
    • Adachi, K.1    Hirano, H.2
  • 30
    • 0000403292 scopus 로고    scopus 로고
    • Pressure dependence of the local and global dynamics of polyisoprene
    • Floudas G., and Reisinger T. Pressure dependence of the local and global dynamics of polyisoprene. J. Chem. Phys. 111 (1999) 5201-5204
    • (1999) J. Chem. Phys. , vol.111 , pp. 5201-5204
    • Floudas, G.1    Reisinger, T.2
  • 31
    • 0027555299 scopus 로고
    • Relation between main and normal mode relaxations for polyisoprene studied by dielectric-spectroscopy
    • Schönhals A. Relation between main and normal mode relaxations for polyisoprene studied by dielectric-spectroscopy. Macromolecules 26 (1993) 1309-1312
    • (1993) Macromolecules , vol.26 , pp. 1309-1312
    • Schönhals, A.1
  • 33
    • 0037465024 scopus 로고    scopus 로고
    • Crossover from the rouse to the entangled polymer melt regime: signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments
    • Harmandaris V.A., Mavrantzas V.G., Theodorou D.N., Kröger M., Ramirez J., Öttinger H.C., and Vlassopoulos D. Crossover from the rouse to the entangled polymer melt regime: signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments. Macromolecules 36 (2003) 1376-1387
    • (2003) Macromolecules , vol.36 , pp. 1376-1387
    • Harmandaris, V.A.1    Mavrantzas, V.G.2    Theodorou, D.N.3    Kröger, M.4    Ramirez, J.5    Öttinger, H.C.6    Vlassopoulos, D.7
  • 34
    • 14644444492 scopus 로고    scopus 로고
    • Detailed atomistic molecular dynamics simulation of cis-1,4-poly(butadiene)
    • Tsolou G., Mavrantzas V.G., and Theodorou D.N. Detailed atomistic molecular dynamics simulation of cis-1,4-poly(butadiene). Macromolecules 38 (2005) 1478-1492
    • (2005) Macromolecules , vol.38 , pp. 1478-1492
    • Tsolou, G.1    Mavrantzas, V.G.2    Theodorou, D.N.3
  • 35
    • 0346960010 scopus 로고    scopus 로고
    • The coherent scattering function of the reptation model: simulation compared to theory
    • Baumgärtner A., Ebert U., and Schäfer L. The coherent scattering function of the reptation model: simulation compared to theory. Eur. Phys. J. E 12 (2003) 303-319
    • (2003) Eur. Phys. J. E , vol.12 , pp. 303-319
    • Baumgärtner, A.1    Ebert, U.2    Schäfer, L.3
  • 36
    • 0036374985 scopus 로고    scopus 로고
    • The stretched-exponential approximation to the dynamic structure factor in non-entangled polymer melts
    • Ganazzoli F., Raffaini G., and Arrighi V. The stretched-exponential approximation to the dynamic structure factor in non-entangled polymer melts. Phys. Chem. Chem. Phys. 4 (2002) 3734-3742
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 3734-3742
    • Ganazzoli, F.1    Raffaini, G.2    Arrighi, V.3
  • 38
    • 0008359643 scopus 로고    scopus 로고
    • On the origin of the non-exponential behaviour of the alpha-relaxation in glass-forming polymers: incoherent neutron scattering and dielectric relaxation results
    • Colmenero J., Arbe A., Alegria A., Monkenbusch M., and Richter D.D. On the origin of the non-exponential behaviour of the alpha-relaxation in glass-forming polymers: incoherent neutron scattering and dielectric relaxation results. J. Phys.: Condens. Matter 11 (1999) A363-A370
    • (1999) J. Phys.: Condens. Matter , vol.11
    • Colmenero, J.1    Arbe, A.2    Alegria, A.3    Monkenbusch, M.4    Richter, D.D.5
  • 40
    • 42749108093 scopus 로고    scopus 로고
    • Experimental evidence by neutron scattering of a crossover from Gaussian to non-Gaussian behavior in the alpha relaxation of polyisoprene
    • 051802-1-16
    • Arbe A., Colmenero J., Alvarez F., Monkenbusch M., Richter D., Farago B., and Frick B. Experimental evidence by neutron scattering of a crossover from Gaussian to non-Gaussian behavior in the alpha relaxation of polyisoprene. Phys. Rev. E 67 (2003) 051802-1-16
    • (2003) Phys. Rev. E , vol.67
    • Arbe, A.1    Colmenero, J.2    Alvarez, F.3    Monkenbusch, M.4    Richter, D.5    Farago, B.6    Frick, B.7
  • 43
    • 0002805179 scopus 로고    scopus 로고
    • Heterogeneity at the glass transition: a review
    • Sillescu H. Heterogeneity at the glass transition: a review. J. Non-Cryst. Solids 243 (1999) 81-108
    • (1999) J. Non-Cryst. Solids , vol.243 , pp. 81-108
    • Sillescu, H.1
  • 44
    • 11544294279 scopus 로고    scopus 로고
    • Dynamics of glass-forming polymers: "Homogeneous" versus "heterogeneous" scenario
    • Arbe A., Colmenero J., Monkenbusch M., and Richter D. Dynamics of glass-forming polymers: "Homogeneous" versus "heterogeneous" scenario. Phys. Rev. Lett. 81 (1998) 590-593
    • (1998) Phys. Rev. Lett. , vol.81 , pp. 590-593
    • Arbe, A.1    Colmenero, J.2    Monkenbusch, M.3    Richter, D.4
  • 45
    • 0035902722 scopus 로고    scopus 로고
    • C-13 NMR spin-lattice relaxation and conformational dynamics in a 1,4-polybutadiene melt
    • Smith G.D., Borodin O., Bedrov D., Paul W., Qiu X.H., and Ediger M.D. C-13 NMR spin-lattice relaxation and conformational dynamics in a 1,4-polybutadiene melt. Macromolecules 34 (2001) 5192-5199
    • (2001) Macromolecules , vol.34 , pp. 5192-5199
    • Smith, G.D.1    Borodin, O.2    Bedrov, D.3    Paul, W.4    Qiu, X.H.5    Ediger, M.D.6
  • 46
    • 7644240437 scopus 로고    scopus 로고
    • Origin of glass transition of poly(2-vinylpyridine). A temperature- and pressure-dependent dielectric spectroscopy study
    • Papadopoulos P., Peristeraki D., Floudas G., Koutalas G., and Hadjichristidis N. Origin of glass transition of poly(2-vinylpyridine). A temperature- and pressure-dependent dielectric spectroscopy study. Macromolecules 37 (2004) 8116-8122
    • (2004) Macromolecules , vol.37 , pp. 8116-8122
    • Papadopoulos, P.1    Peristeraki, D.2    Floudas, G.3    Koutalas, G.4    Hadjichristidis, N.5
  • 48
    • 0942288899 scopus 로고    scopus 로고
    • Spatial regimes in the dynamics of polyolefins: self-motion
    • Neelakantan A., and Maranas J.K. Spatial regimes in the dynamics of polyolefins: self-motion. J. Chem. Phys. 120 (2004) 465-474
    • (2004) J. Chem. Phys. , vol.120 , pp. 465-474
    • Neelakantan, A.1    Maranas, J.K.2
  • 50
    • 0042568531 scopus 로고    scopus 로고
    • Relaxation in glassforming liquids and amorphous solids
    • Angell C.A., Ngai K.L., McMillan P.F., and Martin S.W. Relaxation in glassforming liquids and amorphous solids. J. App. Phys. 88 (2000) 3113-3157
    • (2000) J. App. Phys. , vol.88 , pp. 3113-3157
    • Angell, C.A.1    Ngai, K.L.2    McMillan, P.F.3    Martin, S.W.4
  • 51
    • 0035826241 scopus 로고    scopus 로고
    • Supercooled liquids and the glass transition
    • Debenedetti P.G., and Stillinger F.H. Supercooled liquids and the glass transition. Nature 410 (2001) 259-267
    • (2001) Nature , vol.410 , pp. 259-267
    • Debenedetti, P.G.1    Stillinger, F.H.2
  • 54
    • 33751124528 scopus 로고
    • Nonexponential relaxations in strong and fragile glass formers
    • Böhmer R., Ngai K.L., Angell C.A., and Plazek D.J. Nonexponential relaxations in strong and fragile glass formers. J. Chem. Phys. 99 (1993) 4201-4209
    • (1993) J. Chem. Phys. , vol.99 , pp. 4201-4209
    • Böhmer, R.1    Ngai, K.L.2    Angell, C.A.3    Plazek, D.J.4
  • 55
    • 0026223006 scopus 로고
    • Segmantal relaxation and molecular structure in polybutadienes and polyisoprene
    • Roland C.M., and Ngai K.L. Segmantal relaxation and molecular structure in polybutadienes and polyisoprene. Macromolecules 24 (1991) 5315-5319
    • (1991) Macromolecules , vol.24 , pp. 5315-5319
    • Roland, C.M.1    Ngai, K.L.2
  • 56
    • 41349090601 scopus 로고    scopus 로고
    • Self-motion and the alpha relaxation in a simulated glass-forming polymer: crossover from Gaussian to non-Gaussian dynamic behavior
    • 041804-1-12
    • Colmenero J., Alvarez F., and Arbe A. Self-motion and the alpha relaxation in a simulated glass-forming polymer: crossover from Gaussian to non-Gaussian dynamic behavior. Phys. Rev. E 65 (2002) 041804-1-12
    • (2002) Phys. Rev. E , vol.65
    • Colmenero, J.1    Alvarez, F.2    Arbe, A.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.