Abstract
Reversible and irreversible melting of lamellar polymer crystals have been studied by means of combining fast-scan chip calorimetry of polymorphic isotactic polypropylenes with dynamic Monte Carlo simulations of polymer chains on a lattice. Different polymorphic phases of polypropylenes are linked to variation of the chain mobility in the crystals of the same species, and this mobility appears as an adjustable parameter in parallel molecular simulations. Such a combination of two different approaches having complemental advantages facilitates a better understanding of the complex phase transition behaviors of lamellar polymer crystals.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Wunderlich B (2003) Reversible crystallization and the rigid-amorphous phase in semicrystalline macromolecules. Prog Polym Sci 28:383–450
Mathot VBF (1994) Calorimetry and thermal analysis of polymers. Hanser, Munich
Wunderlich B (2005) Thermal analysis of polymeric materials. Springer, Berlin
Adamovsky S, Schick C (2004) Ultra-fast isothermal calorimetry using thin film sensors. Thermochim Acta 415:1–7
Minakov AA, Adamovsky SA, Schick C (2005) Non-adiabatic Thin-film (chip) nanocalorimetry. Thermochim Acta 432:177–185
Iervolino E, van Herwaarden AW, van Herwaarden FG, van de Kerkhof E, van Grinsven PPW, Leenaers ACHI, Mathot VBF, Sarro PM (2011) Temperature calibration and electrical characterization of the differential scanning calorimeter chip UFS1 for the METTLER TOLEDO Flash DSC 1. Thermochim Acta 522:53–59
Mathot V, Pyda M, Pijpers T, Vanden Poel G, van de Kerkhof E, van Herwaarden S, van Herwaarden F, Leenaers A (2011) The flash DSC 1, a power compensation twin-type, chip-based fast scanning calorimeter (FSC): first findings on polymers. Thermochim Acta 522:36–45
van Herwaarden S, Iervolino E, van Herwaarden F, Wijffels T, Leenaers A, Mathot V (2011) Design, performance and analysis of thermal lag of the UFS1 twin-calorimeter chip for fast scanning calorimetry using the METTLER TOLEDO Flash DSC 1. Thermochim Acta 522:46–52
Vanden Poel G, Istrate D, Magon A, Mathot V (2012) Performance and calibration of the Flash DSC 1, a new, MEMS-based fast scanning calorimeter. J Therm Anal Calorim 110:1533–1546
Cheng SZD (2008) Phase transitions in polymers: the role of metastable states. Elsevier, Amsterdam
Li Z, Jiang X, Gao H, Zhou D, Hu W (2014) Fast-scan chip-calorimeter measurement on the melting behaviors of melt-crystallized syndiotactic polystyrene. J Therm Anal Calorim 118:1531–1536
Androsch R, Schick C, Di Lorenzo ML (2014) Melting of conformationally disordered crystals (alpha'-phase) of poly(l-lactic acid). Macromol Chem Phys 215:1134–1139
Minakov AA, Mordvintsev DA, Schick C (2004) Melting and reorganization of poly(ethylene terephthalate) on fast heating (1000 K/s). Polymer 45:3755–3763
Minakov AA, Mordvintsev DA, Tol R, Schick C (2006) Melting and reorganization of the crystalline fraction and relaxation of the rigid amorphous fraction of isotactic polystyrene on fast heating (30,000 K/min). Thermochim Acta 442:25–30
Mileva D, Androsch R, Zhuravlev E, Schick C (2009) Critical rate of cooling for suppression of crystallization in random copolymers of propylene with ethylene and 1-butene. Thermochim Acta 492:67–72
Zhuravlev E, Schmelzer JWP, Abyzov AS, Fokin VM, Androsch R, Schick C (2015) Experimental test of Tammann’s nuclei development approach in crystallization of macromolecules. Cryst Growth Des 15:786–798
Wang J, Li Z, Perez RA, Mueller AJ, Zhang B, Grayson SM, Hu W (2015) Comparing crystallization rates between linear and cyclic poly(epsilon-caprolactones) via fast-scan chip-calorimeter measurements. Polymer 63:34–40
Androsch R, Schick C, Schmelzer JWP (2014) Sequence of enthalpy relaxation, homogeneous crystal nucleation and crystal growth in glassy polyamide 6. Eur Polym J 53:100–108
Stolte I, Androsch R, Di Lorenzo ML, Schick C (2013) Effect of aging the glass of isotactic polybutene-1 on form II nucleation and cold crystallization. J Phys Chem B 117:15196–15203
Zhuravlev E, Schmelzer JWP, Wunderlich B, Schick C (2011) Kinetics of nucleation and crystallization in poly(epsilon-caprolactone) (PCL). Polymer 52:1983–1997
De Santis F, Adamovsky S, Titomanlio G, Schick C (2007) Isothermal nanocalorimetry of isotactic polypropylene. Macromolecules 40:9026–9031
Mileva D, Androsch R, Zhuravlev E, Schick C (2012) Morphology of mesophase and crystals of polyamide 6 prepared in a fast scanning chip calorimeter. Polymer 53:3994–4001
Grapes MD et al (2014) Combining nanocalorimetry and dynamic transmission electron microscopy for in situ characterization of materials processes under rapid heating and cooling. Rev Sci Instrum 85(8):084902
Wei L, Jiang J, Shan M, Chen W, Deng Y, Xue G, Zhou D (2014) Integration of ultrafast scanning calorimetry with micro-Raman spectroscopy for investigation of metastable materials. Rev Sci Instrum 85:074901
Riekel C, Di Cola E, Reynolds M, Burghammer M, Rosenthal M, Doblas D, Ivanov DA (2015) Thermal transformations of self-assembled gold glyconanoparticles probed by combined nanocalorimetry and X-ray nanobeam scattering. Langmuir 31:529–534
Baeten D, Mathot VBF, Pijpers TFJ, Verkinderen O, Portale G, Van Puyvelde P, Goderis B (2015) Simultaneous synchrotron WAXD and fast scanning (Chip) calorimetry: on the (isothermal) crystallization of HDPE and PA11 at high supercoolings and cooling rates up to 200 °C s−1. Macromol Rapid Commun 36:1184–1191
Luo C, Sommer J-U (2009) Coexistence of melting and growth during heating of a semicrystalline polymer. Phys Rev Lett 102:147801
Sommer J-U, Luo C (2010) Molecular dynamics simulations of semicrystalline polymers: crystallization, melting, and reorganization. J Polym Sci B Polym Phys 48:2222–2232
Yamamoto T (2010) Molecular dynamics of reversible and irreversible melting in chain-folded crystals of short polyethylene-like polymer. Macromolecules 43:9384–9393
Zhang J, Muthukumar M (2007) Monte Carlo simulations of single crystals from polymer solutions. J Chem Phys 126:234904
Ren Y, Ma A, Li J, Jiang X, Ma Y, Toda A, Hu W (2010) Melting of polymer single crystals studied by dynamic Monte Carlo simulations. Eur Phys J E 33:189–202
Hu WB, Frenkel D, Mathot VBF (2003) Intramolecular nucleation model for polymer crystallization. Macromolecules 36:8178–8183
Hu WB (2005) Molecular segregation in polymer melt crystallization: simulation evidence and unified-scheme interpretation. Macromolecules 38:8712–8718
Hu WB (2007) Intramolecular crystal nucleation. In: Strobl RG (ed) Lecture notes in physics: Progress in understanding of polymer crystallization. Springer, Berlin and Heidelberg, Germany, pp 47–63
Kreer T, Baschnagel J, Muller M, Binder K (2001) Monte Carlo simulation of long chain polymer melts: crossover from rouse to reptation dynamics. Macromolecules 34:1105–1117
Li J, Hu WB (2015) Biased diffusion induces coil deformation via a ‘cracking-the-whip’ effect of acceleration generated by dynamic heterogeneity along a polymer chain. Polym Int 64:49–53
Lin H, Mattice WL, Von Meerwall ED (2006) Dynamics of polyethylene melts studied by Monte Carlo simulations on a high coordination lattice. J Polym Sci B Polym Phys 44:2556–2571
Harmandaris VA, Mavrantzas VG, Theodorou DN, Kroger M, Ramirez J, Ottinger HC, Vlassopoulos D (2003) Crossover from the rouse to the entangled polymer melt regime: signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments. Macromolecules 36:1376–1387
Paul W, Smith GD, Yoon DY, Farago B, Rathgeber S, Zirkel A, Willner L, Richter D (1998) Chain motion in an unentangled polyethylene melt: a critical test of the rouse model by molecular dynamics simulations and neutron spin echo spectroscopy. Phys Rev Lett 80:2346–2349
Sefiddashti MHN, Edwards BJ, Khomami B (2015) Individual chain dynamics of a polyethylene melt undergoing steady shear flow. J Rheol 59:119
Gao H, Wang J, Schick C, Toda A, Zhou D, Hu W (2014) Combining fast-scan chip-calorimeter with molecular simulations to investigate superheating behaviors of lamellar polymer crystals. Polymer 55:4307–4312
Jiang XM, Li ZL, Wang J, Gao HH, Zhou DS, Tang YW, Hu WB (2015) Combining TMDSC measurements between chip-calorimeter and molecular simulation to study reversible melting of polymer crystals. Thermochim Acta 603:79–84
Varga J, Menyhard A (2007) Effect of solubility and nucleating duality of N,N′-dicyclohexyl-2,6-naphthalenedicarboxamide on the supermolecular structure of isotactic polypropylene. Macromolecules 40:2422–2431
Dong M, Gu Z, Yu J, Su Z (2008) Crystallization behavior and morphological development of isotactic polypropylene with an aryl amide derivative as beta-form nucleating agent. J Polym Sci B Polym Phys 46:1725–1733
Dong M, Guo Z-X, Yu J, Su Z-Q (2009) Study of the assembled morphology of aryl amide derivative and its influence on the nonisothermal crystallizations of isotactic polypropylene. J Polym Sci B Polym Phys 47:314–325
Hu WB, Frenkel D (2005) Polymer crystallization driven by anisotropic interactions. Adv Polym Sci 191:1–35
Wunderlich B (2007) One hundred years research on supercooling and superheating. Thermochim Acta 461:4–13
Wunderlich B (1980) Macromolecular physics. Academic, New York
Wunderlich B (1976) Macromolecular physics. Academic, New York
Toda A, Hikosaka M, Yamada K (2002) Superheating of the melting kinetics in polymer crystals: a possible nucleation mechanism. Polymer 43:1667–1679
Toda A, Kojima I, Hikosaka M (2008) Melting kinetics of polymer crystals with an entropic barrier. Macromolecules 41:120–127
Minakov AA, Wurm A, Schick C (2007) Superheating in linear polymers studied by ultrafast nanocalorimetry. Eur Phys J E 23:43–53
Toda A, Taguchi K, Sato K, Nozaki K, Maruyama M, Tagashira K, Konishi M (2013) Melting kinetics of it-polypropylene crystals over wide heating rates. J Therm Anal Calorim 113:1231–1237
Lotz B, Wittmann JC, Lovinger AJ (1996) Structure and morphology of poly(propylenes): a molecular analysis. Polymer 37:4979–4992
Wunderlich B (2009) Quasi-isothermal temperature-modulated differential scanning calorimetry (TMDSC) for the separation of reversible and irreversible thermodynamic changes in glass transition and melting ranges of flexible macromolecules. Pure Appl Chem 81:1931–1952
Okazaki I, Wunderlich B (1997) Reversible melting in polymer crystals detected by temperature-modulated differential scanning calorimetry. Macromolecules 30:1758–1764
Hu WB, Albrecht T, Strobl G (1999) Reversible surface melting of PE and PEO crystallites indicated by TMDSC. Macromolecules 32:7548–7554
Goderis B, Reynaers H, Scherrenberg R, Mathot VBF, Koch MHJ (2001) Temperature reversible transitions in linear polyethylene studied by TMDSC and time-resolved, temperature-modulated WAXD/SAXS. Macromolecules 34:1779–1787
Albrecht T, Armbruster S, Keller S, Strobl G (2001) Kinetics of reversible surface crystallization and melting in poly(ethylene oxide): effect of crystal thickness observed in the dynamic heat capacity. Eur Phys J E 6:237–243
Albrecht T, Armbruster S, Keller S, Strobl G (2001) Dynamics of surface crystallization and melting in polyethylene and poly(ethylene oxide) studied by temperature-modulated DSC and heat wave spectroscopy. Macromolecules 34:8456–8467
Bosq N, Guigo N, Zhuravlev E, Sbirrazzuoli N (2013) Nonisothermal crystallization of polytetrafluoroethylene in a wide range of cooling rates. J Phys Chem B 117:3407–3415
Minakov AA, Mordvintsev DA, Schick C (2005) Isothermal reorganization of poly(ethylene terephthalate) revealed by fast calorimetry (1000 K s(−1); 5 ms). Faraday Discuss 128:261–270
Shoifet E, Schulz G, Schick C (2015) Temperature modulated differential scanning calorimetry—extension to high and low frequencies. Thermochim Acta 603:227–236
Schick C (2009) Differential scanning calorimetry (DSC) of semicrystalline polymers. Anal Bioanal Chem 395:1589–1611
Mollova A, Androsch R, Mileva D, Gahleitner M, Funari SS (2013) Crystallization of isotactic polypropylene containing beta-phase nucleating agent at rapid cooling. Eur Polym J 49:1057–1065
Merzlyakov M, Schick C (2000) Optimization of experimental parameters in TMDSC—the influence of non-linear and non-stationary thermal response. J Therm Anal Calorim 61:649–659
Androsch R, Moon I, Kreitmeier S, Wunderlich B (2000) Determination of heat capacity with a sawtooth-type, power-compensated temperature-modulated DSC. Thermochim Acta 357:267–278
Hu W, Wunderlich B (2001) Data analysis without Fourier transformation for sawtooth-type temperature-modulated DSC. J Therm Anal Calorim 66:677–697
Adamovsky SA, Minakov AA, Schick C (2003) Scanning microcalorimetry at high cooling rate. Thermochim Acta 403:55–63
Minakov AA, Schick C (2007) Ultrafast thermal processing and nanocalorimetry at heating and cooling rates up to 1 MK/s. Rev Sci Instrum 78:073902–073910
Zhuravlev E, Schick C (2010) Fast scanning power compensated differential scanning nano-calorimeter: 2. Heat capacity analysis. Thermochim Acta 505:14–21
Cebe P, Partlow BP, Kaplan DL, Wurm A, Zhuravlev E, Schick C (2015) Using flash DSC for determining the liquid state heat capacity of silk fibroin. Thermochim Acta 615:8–14
Gaur U, Wunderlich B (1981) Heat-capacity and Other thermodynamic properties of linear macromolecules: 4. Polypropylene. J Phys Chem Ref Data 10:1051–1064
Merzlyakov M, Wurm A, Zorzut M, Schick C (1999) Frequency and temperature amplitude dependence of complex heat capacity in the melting region of polymers. J Macromol Sci Phys B38:1045–1054
Schick C, Wurm A, Mohamed A (2002) Dynamics of reversible melting revealed from frequency dependent heat capacity. Thermochim Acta 392(3):03–313
Schick C, Wurm A, Mohammed A (2003) Formation and disappearance of the rigid amorphous fraction in semicrystalline polymers revealed from frequency dependent heat capacity. Thermochim Acta 396:119–132
Androsch R, Wunderlich B (2001) Reversible crystallization and melting at the lateral surface of isotactic polypropylene crystals. Macromolecules 34:5950–5960
Androsch R, Wunderlich B (2003) Specific reversible melting of polymers. J Polym Sci B Polym Phys 41:2039–2051
Acknowledgement
The financial support from National Natural Science Foundation of China (NO. 21274061 and 21274057), National Basic Research Program of China (NO. 2011CB606100), Program for Changjiang Scholars and Innovative Research Team in University, and Priority Academic Program Development of Jiangsu Higher Education Institutions is appreciated. We also thank Technology Center of Juhua Group for a part of support.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2016 Springer International Publishing Switzerland
About this chapter
Cite this chapter
Jiang, X., Li, Z., Gao, H., Hu, W. (2016). Combining Fast-Scan Chip Calorimetry with Molecular Simulations to Investigate Polymer Crystal Melting. In: Schick, C., Mathot, V. (eds) Fast Scanning Calorimetry. Springer, Cham. https://doi.org/10.1007/978-3-319-31329-0_12
Download citation
DOI: https://doi.org/10.1007/978-3-319-31329-0_12
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-31327-6
Online ISBN: 978-3-319-31329-0
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)