메뉴 건너뛰기




Volumn 49, Issue 9, 2016, Pages 3619-3629

Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL GROWTH; CRYSTALLINE MATERIALS; MELTING POINT; MOLECULAR DYNAMICS; NUCLEATION;

EID: 84969641305     PISSN: 00249297     EISSN: 15205835     Source Type: Journal    
DOI: 10.1021/acs.macromol.5b02757     Document Type: Article
Times cited : (34)

References (51)
  • 1
    • 24144444131 scopus 로고    scopus 로고
    • Polymer 2005, 46, 8689 - 8702
    • (2005) Polymer , vol.46 , pp. 8689-8702
  • 3
    • 0000480263 scopus 로고
    • Crystallinity of polymers and means to influence crystallization process
    • van Krevelen, D. W. Crystallinity of polymers and means to influence crystallization process Chimia 1978, 32, 279-294
    • (1978) Chimia , vol.32 , pp. 279-294
    • Van Krevelen, D.W.1
  • 4
    • 84996237932 scopus 로고
    • A note on single crystals in polymers: Evidence for a folded chain configuration
    • Keller, A. A note on single crystals in polymers: evidence for a folded chain configuration Philos. Mag. 1957, 2, 1171-1175 10.1080/14786435708242746
    • (1957) Philos. Mag. , vol.2 , pp. 1171-1175
    • Keller, A.1
  • 5
    • 0001817577 scopus 로고
    • The morphology of crystalline polymers
    • Keller, A. The morphology of crystalline polymers Makromol. Chem. 1959, 34, 1-28 10.1002/macp.1959.020340101
    • (1959) Makromol. Chem. , vol.34 , pp. 1-28
    • Keller, A.1
  • 7
    • 0642284723 scopus 로고
    • The crystallization of flexible polymers
    • Mandelkern, L. The crystallization of flexible polymers Chem. Rev. 1956, 56, 903-958 10.1021/cr50011a001
    • (1956) Chem. Rev. , vol.56 , pp. 903-958
    • Mandelkern, L.1
  • 8
    • 84969668866 scopus 로고    scopus 로고
    • Cambridge University Press: Cambridge, UK
    • Mandelkern, L. Crystallization of Polymers; Cambridge University Press: Cambridge, UK, 2004; Vol. 2, pp 357-408.
    • (2004) Crystallization of Polymers , vol.2 , pp. 357-408
    • Mandelkern, L.1
  • 9
    • 5544274951 scopus 로고
    • Electron microscopy and spherulitic organization in polymers
    • Bassett, D. C.; Keith, H. D. Electron microscopy and spherulitic organization in polymers Crit. Rev. Solid State Mater. Sci. 1984, 12, 97-163 10.1080/01611598408244067
    • (1984) Crit. Rev. Solid State Mater. Sci. , vol.12 , pp. 97-163
    • Bassett, D.C.1    Keith, H.D.2
  • 10
    • 42449090643 scopus 로고    scopus 로고
    • Branching and higher order structure in banded polyethylene spherulites
    • Toda, A.; Okamura, M.; Taguchi, K.; Hikosaka, M.; Kajioka, H. Branching and higher order structure in banded polyethylene spherulites Macromolecules 2008, 41, 2484-2493 10.1021/ma702267e
    • (2008) Macromolecules , vol.41 , pp. 2484-2493
    • Toda, A.1    Okamura, M.2    Taguchi, K.3    Hikosaka, M.4    Kajioka, H.5
  • 11
    • 0034287967 scopus 로고    scopus 로고
    • Commentary on theories of polymer crystallization
    • Muthukumar, M. Commentary on theories of polymer crystallization Eur. Phys. J. E: Soft Matter Biol. Phys. 2000, 3, 199-202 10.1007/s101890070033
    • (2000) Eur. Phys. J. E: Soft Matter Biol. Phys. , vol.3 , pp. 199-202
    • Muthukumar, M.1
  • 12
    • 0007756387 scopus 로고
    • In the polymer literature, LH theory is sometimes referred to as a "secondary nucleation" theory, to contrast it with primary nucleation of a crystal phase from the melt. In this context, "secondary nucleation" refers specifically to the formation of a nucleus on the surface of a pre-existing crystallite. However, in the broader literature on crystallization, secondary nucleation is also used to describe breakup of a primary, or parent, nucleus into secondary, or daughter, nuclei as the result of collisions or mechanical forces, where such secondary, or "second generation" nuclei continue to grow into mature crystallites; cf
    • In the polymer literature, LH theory is sometimes referred to as a "secondary nucleation" theory, to contrast it with primary nucleation of a crystal phase from the melt. In this context, "secondary nucleation" refers specifically to the formation of a nucleus on the surface of a pre-existing crystallite. However, in the broader literature on crystallization, secondary nucleation is also used to describe breakup of a primary, or parent, nucleus into secondary, or daughter, nuclei as the result of collisions or mechanical forces, where such secondary, or "second generation" nuclei continue to grow into mature crystallites; cf. Melia, T. P.; Moffitt, W. P. Ind. Eng. Chem. Fundam. 1964, 3, 313 10.1021/i160012a006
    • (1964) Ind. Eng. Chem. Fundam. , vol.3 , pp. 313
    • Melia, T.P.1    Moffitt, W.P.2
  • 14
    • 0002449481 scopus 로고
    • Theory of formation of single polymer crystals with folded chains in dilute solution
    • Lauritzen, J. I.; Hoffman, J. D. Theory of formation of single polymer crystals with folded chains in dilute solution J. Res. Natl. Bur. Stand., Sect. A 1960, 64, 73 10.6028/jres.064A.007
    • (1960) J. Res. Natl. Bur. Stand., Sect. A , vol.64 , pp. 73
    • Lauritzen, J.I.1    Hoffman, J.D.2
  • 15
    • 0016574419 scopus 로고
    • On the growth rate of spherulites and axialites from the melt in polyethylene fractions: Regime i and regime II crystallization
    • Hoffman, J. D.; Frolen, L. J.; Ross, G. S.; Lauritzen, J. I. On the growth rate of spherulites and axialites from the melt in polyethylene fractions: regime I and regime II crystallization J. Res. Natl. Bur. Stand., Sect. A 1975, 79A, 671 10.6028/jres.079A.026
    • (1975) J. Res. Natl. Bur. Stand., Sect. A , vol.79 , pp. 671
    • Hoffman, J.D.1    Frolen, L.J.2    Ross, G.S.3    Lauritzen, J.I.4
  • 16
    • 0031166119 scopus 로고    scopus 로고
    • Kinetics of crystallization from the melt and chain folding in polyethylene fractions revisited: Theory and experiment
    • Hoffman, J. D.; Miller, R. L. Kinetics of crystallization from the melt and chain folding in polyethylene fractions revisited: theory and experiment Polymer 1997, 38, 3151-3212 10.1016/S0032-3861(97)00071-2
    • (1997) Polymer , vol.38 , pp. 3151-3212
    • Hoffman, J.D.1    Miller, R.L.2
  • 17
    • 0037035709 scopus 로고    scopus 로고
    • Direct evidence of regimes I, II, and III in linear polyethylene fractions as revealed by spherulite growth rates
    • Armistead, J. P.; Hoffman, J. D. Direct evidence of regimes I, II, and III in linear polyethylene fractions as revealed by spherulite growth rates Macromolecules 2002, 35, 3895-3913 10.1021/ma010313u
    • (2002) Macromolecules , vol.35 , pp. 3895-3913
    • Armistead, J.P.1    Hoffman, J.D.2
  • 18
    • 0025436463 scopus 로고
    • Crystal growth of intermediate-molecular-mass poly(ethylene oxide) fractions from the melt
    • Cheng, S. Z. D.; Janimak, J. J. Crystal growth of intermediate-molecular-mass poly(ethylene oxide) fractions from the melt Polymer 1990, 31, 1018 10.1016/0032-3861(90)90246-U
    • (1990) Polymer , vol.31 , pp. 1018
    • Cheng, S.Z.D.1    Janimak, J.J.2
  • 19
    • 0025702662 scopus 로고
    • Regime transitions in fractions of isotactic polypropylene
    • Cheng, S. Z. D.; Janimak, J. J.; Zhang, A.; Cheng, H. N. Regime transitions in fractions of isotactic polypropylene Macromolecules 1990, 23, 298-303 10.1021/ma00203a051
    • (1990) Macromolecules , vol.23 , pp. 298-303
    • Cheng, S.Z.D.1    Janimak, J.J.2    Zhang, A.3    Cheng, H.N.4
  • 20
    • 0000665383 scopus 로고
    • On the theory of polymer crystallization
    • Frank, F. C.; Tosi, M. On the theory of polymer crystallization Proc. R. Soc. London, Ser. A 1961, 263, 323-339 10.1098/rspa.1961.0163
    • (1961) Proc. R. Soc. London, Ser. A , vol.263 , pp. 323-339
    • Frank, F.C.1    Tosi, M.2
  • 21
    • 0000588092 scopus 로고
    • A new theoretical approach of the secondary nucleation at high supercooling
    • Point, J. J. A new theoretical approach of the secondary nucleation at high supercooling Macromolecules 1979, 12, 770-775 10.1021/ma60070a047
    • (1979) Macromolecules , vol.12 , pp. 770-775
    • Point, J.J.1
  • 23
    • 0021503030 scopus 로고
    • A model for chain folding in polymer crystals: Rough growth faces are consistent with the observed growth rates
    • Sadler, D. M.; Gilmer, G. H. A model for chain folding in polymer crystals: rough growth faces are consistent with the observed growth rates Polymer 1984, 25, 1446-1452 10.1016/0032-3861(84)90108-3
    • (1984) Polymer , vol.25 , pp. 1446-1452
    • Sadler, D.M.1    Gilmer, G.H.2
  • 24
    • 0001378637 scopus 로고    scopus 로고
    • Kinetic Monte Carlo simulations of the growth of polymer crystals
    • Doye, J. P. K.; Frenkel, D. Kinetic Monte Carlo simulations of the growth of polymer crystals J. Chem. Phys. 1999, 110, 2692-2702 10.1063/1.477992
    • (1999) J. Chem. Phys. , vol.110 , pp. 2692-2702
    • Doye, J.P.K.1    Frenkel, D.2
  • 25
    • 0000653412 scopus 로고
    • A revision of some concepts in nucleation theory
    • Binsbergen, F. L. A revision of some concepts in nucleation theory Colloid Polym. Sci. 1970, 237, 289-297 10.1007/BF02086839
    • (1970) Colloid Polym. Sci. , vol.237 , pp. 289-297
    • Binsbergen, F.L.1
  • 26
    • 0026258522 scopus 로고
    • Role of mobile phases in the crystallization of polyethylene; Metastability and lateral growth
    • Rastogi, R.; Hikosaka, M.; Kawabata, H.; Keller, A. Role of mobile phases in the crystallization of polyethylene; metastability and lateral growth Macromolecules 1991, 24, 6384-6391 10.1021/ma00024a003
    • (1991) Macromolecules , vol.24 , pp. 6384-6391
    • Rastogi, R.1    Hikosaka, M.2    Kawabata, H.3    Keller, A.4
  • 27
    • 0028430632 scopus 로고
    • An approach to the formation and growth of new phases with application to polymer crystallization: Effect of finite size, metastability, and Ostwald's rule of stages
    • Keller, A.; Hikosaka, A.; Rastogi, S.; Toda, A.; Barham, J.; Goldbeck-Wood, G. An approach to the formation and growth of new phases with application to polymer crystallization: effect of finite size, metastability, and Ostwald's rule of stages J. Mater. Sci. 1994, 29, 2579-2604 10.1007/BF00356806
    • (1994) J. Mater. Sci. , vol.29 , pp. 2579-2604
    • Keller, A.1    Hikosaka, A.2    Rastogi, S.3    Toda, A.4    Barham, J.5    Goldbeck-Wood, G.6
  • 28
    • 0034288622 scopus 로고    scopus 로고
    • From the melt via mesomorphic and granular crystalline layers to lamellar crystallites: A major route followed in polymer crystallization
    • Strobl, G. From the melt via mesomorphic and granular crystalline layers to lamellar crystallites: a major route followed in polymer crystallization Eur. Phys. J. E: Soft Matter Biol. Phys. 2000, 3, 165-183 10.1007/s101890070030
    • (2000) Eur. Phys. J. E: Soft Matter Biol. Phys. , vol.3 , pp. 165-183
    • Strobl, G.1
  • 29
    • 0001052492 scopus 로고    scopus 로고
    • Crystal nucleation in the presence of a metastable critical point
    • Talanquer, V.; Oxtoby, D. W. Crystal nucleation in the presence of a metastable critical point J. Chem. Phys. 1998, 109, 223-227 10.1063/1.476554
    • (1998) J. Chem. Phys. , vol.109 , pp. 223-227
    • Talanquer, V.1    Oxtoby, D.W.2
  • 30
    • 18744399040 scopus 로고    scopus 로고
    • Nucleation of order solid phases of proteins via a disordered high-density state: Phenomenological approach
    • Pan, W.; Kolomeisky, A. B.; Vekilov, P. G. Nucleation of order solid phases of proteins via a disordered high-density state: phenomenological approach J. Chem. Phys. 2005, 122, 174905 10.1063/1.1887168
    • (2005) J. Chem. Phys. , vol.122 , pp. 174905
    • Pan, W.1    Kolomeisky, A.B.2    Vekilov, P.G.3
  • 31
    • 22544473032 scopus 로고    scopus 로고
    • Kinetics of two-step nucleation of crystals
    • Kashchiev, D.; Vekilov, P. G.; Kolomeisky, A. B. Kinetics of two-step nucleation of crystals J. Chem. Phys. 2005, 122, 244706 10.1063/1.1943389
    • (2005) J. Chem. Phys. , vol.122 , pp. 244706
    • Kashchiev, D.1    Vekilov, P.G.2    Kolomeisky, A.B.3
  • 32
    • 0037065864 scopus 로고    scopus 로고
    • Formation of chain-folded structures in supercooled polymer melts examined by MD simulation
    • Meyer, H.; Müller-Plathe, F. Formation of chain-folded structures in supercooled polymer melts examined by MD simulation Macromolecules 2002, 35, 1241-1252 10.1021/ma011309l
    • (2002) Macromolecules , vol.35 , pp. 1241-1252
    • Meyer, H.1    Müller-Plathe, F.2
  • 33
    • 0037429328 scopus 로고    scopus 로고
    • Molecular dynamics simulation of orientation and crystallization of polyethylene during uniaxial extension
    • Lavine, M. S.; Waheed, N.; Rutledge, G. C. Molecular dynamics simulation of orientation and crystallization of polyethylene during uniaxial extension Polymer 2003, 44, 1771-1779 10.1016/S0032-3861(03)00017-X
    • (2003) Polymer , vol.44 , pp. 1771-1779
    • Lavine, M.S.1    Waheed, N.2    Rutledge, G.C.3
  • 34
    • 84879003457 scopus 로고    scopus 로고
    • Molecular dynamics simulation of homogeneous crystal nucleation in polyethylene
    • Yi, P.; Locker, C. R.; Rutledge, G. C. Molecular dynamics simulation of homogeneous crystal nucleation in polyethylene Macromolecules 2013, 46, 4723-4733 10.1021/ma4004659
    • (2013) Macromolecules , vol.46 , pp. 4723-4733
    • Yi, P.1    Locker, C.R.2    Rutledge, G.C.3
  • 35
    • 24144444131 scopus 로고    scopus 로고
    • Molecular simulation of crystal growth in long alkanes
    • Waheed, N.; Ko, M. J.; Rutledge, G. C. Molecular simulation of crystal growth in long alkanes Polymer 2005, 46, 8689-8702 10.1016/j.polymer.2005.02.130
    • (2005) Polymer , vol.46 , pp. 8689-8702
    • Waheed, N.1    Ko, M.J.2    Rutledge, G.C.3
  • 36
    • 0034702642 scopus 로고    scopus 로고
    • Melting and crystallization in thin film of n-alkane: A molecular dynamics simulation
    • Shimizu, T.; Yamamoto, T. Melting and crystallization in thin film of n-alkane: a molecular dynamics simulation J. Chem. Phys. 2000, 113, 3351-3359 10.1063/1.1287062
    • (2000) J. Chem. Phys. , vol.113 , pp. 3351-3359
    • Shimizu, T.1    Yamamoto, T.2
  • 37
    • 0036469961 scopus 로고    scopus 로고
    • Molecular simulation of crystal growth in n-eicosane
    • Waheed, N.; Lavine, M. S.; Rutledge, G. C. Molecular simulation of crystal growth in n-eicosane J. Chem. Phys. 2002, 116, 2301-2309 10.1063/1.1430744
    • (2002) J. Chem. Phys. , vol.116 , pp. 2301-2309
    • Waheed, N.1    Lavine, M.S.2    Rutledge, G.C.3
  • 38
    • 41749125924 scopus 로고    scopus 로고
    • Regime transitions of polymer crystal growth rates: Molecular simulations and interpretations beyond Lauritzen-Hoffman model
    • Hu, W.; Cai, T. Regime transitions of polymer crystal growth rates: molecular simulations and interpretations beyond Lauritzen-Hoffman model Macromolecules 2008, 41, 2049-2061 10.1021/ma702636g
    • (2008) Macromolecules , vol.41 , pp. 2049-2061
    • Hu, W.1    Cai, T.2
  • 39
    • 70350450391 scopus 로고    scopus 로고
    • Molecular simulation of crystal nucleation in n-octane melts
    • Yi, P.; Rutledge, G. C. Molecular simulation of crystal nucleation in n-octane melts J. Chem. Phys. 2009, 131, 134902 10.1063/1.3240202
    • (2009) J. Chem. Phys. , vol.131 , pp. 134902
    • Yi, P.1    Rutledge, G.C.2
  • 40
    • 79960549902 scopus 로고    scopus 로고
    • Molecular simulation of bundle-like crystal nucleation from n-eicosane melts
    • Yi, P.; Rutledge, G. C. Molecular simulation of bundle-like crystal nucleation from n-eicosane melts J. Chem. Phys. 2011, 135, 024903 10.1063/1.3608056
    • (2011) J. Chem. Phys. , vol.135 , pp. 024903
    • Yi, P.1    Rutledge, G.C.2
  • 41
    • 84883230571 scopus 로고    scopus 로고
    • A simple model for heterogeneous nucleation of isotactic polypropylene
    • Milner, S. T.; Howard, M. P. A simple model for heterogeneous nucleation of isotactic polypropylene Macromolecules 2013, 46, 6593-6599 10.1021/ma400702q
    • (2013) Macromolecules , vol.46 , pp. 6593-6599
    • Milner, S.T.1    Howard, M.P.2
  • 42
    • 34047273559 scopus 로고    scopus 로고
    • New method to analyze simulations of activated processes
    • Wedekind, J.; Strey, R.; Reguera, D. New method to analyze simulations of activated processes J. Chem. Phys. 2007, 126, 134103 10.1063/1.2713401
    • (2007) J. Chem. Phys. , vol.126 , pp. 134103
    • Wedekind, J.1    Strey, R.2    Reguera, D.3
  • 43
    • 0000771635 scopus 로고
    • An optimized united atom model for simulations of polyethylene melts
    • Paul, W.; Yoon, D. Y.; Smith, G. D. An optimized united atom model for simulations of polyethylene melts J. Chem. Phys. 1995, 103, 1702-1709 10.1063/1.469740
    • (1995) J. Chem. Phys. , vol.103 , pp. 1702-1709
    • Paul, W.1    Yoon, D.Y.2    Smith, G.D.3
  • 44
    • 0002467378 scopus 로고
    • Fast parallel algorithms for short-range molecular dynamics
    • Plimpton, S. Fast parallel algorithms for short-range molecular dynamics J. Comput. Phys. 1995, 117, 1-19 10.1006/jcph.1995.1039
    • (1995) J. Comput. Phys. , vol.117 , pp. 1-19
    • Plimpton, S.1
  • 45
    • 34547649123 scopus 로고    scopus 로고
    • Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach
    • Bai, X.; Li, M. Calculation of solid-liquid interfacial free energy: a classical nucleation theory based approach J. Chem. Phys. 2006, 124, 124707 10.1063/1.2184315
    • (2006) J. Chem. Phys. , vol.124 , pp. 124707
    • Bai, X.1    Li, M.2
  • 46
    • 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.; Kroger, M.; Ramirez, J.; Ottinger, H. C.; Vlasssopoulos, D. Crossover from the Rouse to the entangled polymer melt regime: signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments Macromolecules 2003, 36, 1376-1387 10.1021/ma020009g
    • (2003) Macromolecules , vol.36 , pp. 1376-1387
    • Harmandaris, V.A.1    Mavrantzas, V.G.2    Theodorou, D.N.3    Kroger, M.4    Ramirez, J.5    Ottinger, H.C.6    Vlasssopoulos, D.7
  • 47
    • 33745906808 scopus 로고    scopus 로고
    • Polyethylene {201} crystal surface: Interface stresses and thermodynamics
    • Hütter, M.; in't Veld, P. J.; Rutledge, G. C. Polyethylene {201} crystal surface: interface stresses and thermodynamics Polymer 2006, 47, 5494-5504 10.1016/j.polymer.2005.05.160
    • (2006) Polymer , vol.47 , pp. 5494-5504
    • Hütter, M.1    In'T Veld, P.J.2    Rutledge, G.C.3
  • 48
    • 84969655153 scopus 로고    scopus 로고
    • CSID:73140, (accessed 15:10, Oct 23)
    • CSID:73140, http://www.chemspider.com/Chemical-Structure.73140.html (accessed 15:10, Oct 23, 2014).
    • (2014)
  • 49
    • 0035974166 scopus 로고    scopus 로고
    • The mechanism of crystallization of linear polyethylene, and its copolymers with octane, over a wide range of supercoolings
    • Wagner, J.; Phillips, P. J. The mechanism of crystallization of linear polyethylene, and its copolymers with octane, over a wide range of supercoolings Polymer 2001, 42, 8999-9013 10.1016/S0032-3861(01)00386-X
    • (2001) Polymer , vol.42 , pp. 8999-9013
    • Wagner, J.1    Phillips, P.J.2
  • 51
    • 84969634802 scopus 로고    scopus 로고
    • Kinetic model for layered growth during polymer crystallization.
    • submitted
    • Bourque, A.; Rutledge, G. C. Kinetic model for layered growth during polymer crystallization. Macromolecules submitted.
    • Macromolecules
    • Bourque, A.1    Rutledge, G.C.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.