Abstract
The prediction and interpretation of conformational properties of branched polymers is difficult, due to the complexity and variety of these structures. Numerical simulations are, consequently, very useful in the investigation of these systems. This review describes the application of numerical simulation techniques to relevant theoretical problems concerning branched polymer systems, taking also into account the related experimental data. Monte Carlo, Molecular Dynamics and Brownian Dynamics methods are employed to simulate the equilibrium and dynamic behavior, and also to reproduce hydrodynamic properties. The simulations are performed on several polymer models. Thus, different Monte Carlo algorithms have been devised for lattice and off-lattice models. Moreover, Molecular Dynamics and Brownian Dynamics can be carried out for detailed atomic or coarse-grained chains. A great amount of investigation has been engaged in the understanding of uniform homopolymer stars as single chains, or in non-diluted solutions and melts, employing this variety of techniques, models and properties. However, other important structures, such as stars with different types of monomer units, combs, brushes, dendrimers and absorbed branched polymers have also been the subject of specific simulation studies.
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References
McGrath JE (ed) (1981) Anionic polymerization: kinetics, mechanism and synthesis, vol 166. American Chemical Society, Washington
Grest GS, Fetters LJ, Huang JS, Richter D (1996) Adv Chem Phys 94:67
Milner ST (1991) Science 251:905
Szleifer I, Carignano MA (1996) Adv Chem Phys 94:165
Kosmas MK, Gaunt DS, Whittington SG (1989) J Phys A Math Gen 22:5109
Tomalia DA (1994) Adv Mater 6:529
Service RF (1995) Science 267:458
Burchard W ( 1983) Adv Polym Sci 48:1
Grest GS, Murat M ( 1994) In: Binder K (ed) Monte Carlo and molecular dynamics simulations in polymer science. Clarendon, Oxford
Flory PJ ( 1969) Statistical mechanics of chain molecules. Wiley, New York
Daoud M, Cotton JP (1982) J Phys 43:531
Rouse PE (1953) J Chem Phys 21:1272
Zimm BH (1956) J Chem Phys 24:269
Bicerano J (ed) (1989) Molecular level calculations of the structures and properties of non-crystalline polymers. Dekker, New York
Yamakawa H (1971) Modern theory of polymer solutions. Harper and Row, New York
de Gennes P-G (1979) Scaling concepts in polymer physics. Cornell Univ, Ithaca
Catlow CRA, Parker SC, Allen MP (eds) (1990) Computer simulation of fluids, polymers and solids, vol 293, NATO ASI Series C. Kluwer, Dordrecht
Baumgärtner A (1984) Annu Rev Phys Chem 35:419
Allen MP, Tildesley DJ ( 1987) Computer simulations in liquids. Clarendon, Oxford
Flory PJ ( 1953) Principles of polymer chemistry. Cornell, New York
Doi M, Edwards SF (1986) The theory of polymer dynamics. Clarendon, Oxford
Domb C, Barrett AJ (1976) Polymer 17:179
Freed KF (1987) Renormalization group theory of macromolecules. Wiley, New York
Williams C, Brochard F, Frisch HL (1981) Annu Rev Phys Chem 32:433
di Marzio EA, Guttman CM (1989) J Phys Chem 93:7004
des Cloizeaux J, Jannink G (1990) Polymers in solution: their modelling and structure. Clarendon, Oxford
Ohno K, Binder K (1991) J Chem Phys 95:5444
Alexander S (1977) J Phys Paris 38:983
Auroy P, Auvray L, Léger L (1991) Phys Rev Lett 66:719
Dai L, Toprakcioglu C, Hadziioannou G (1995) Macromolecules 28:5512
Halperin A (1988) J Phys Paris 49:547
Dan N, Tirrell M (1992) Macromolecules 25:2890
Wijmans CM, Zhulina EB (1993) Macromolecules 26:7214
Skvortsov AM, Pavlushkov IV, Gorbunov AA (1988) Polym Sci USSR 30:487
Milner ST, Witten TA, Cates ME (1989) Macromolecules 22:853
Field JB, Toprakcioglu, C, Ball RC, Stanley HB, Dai L, Barford W, Penfold J, Smith G, Hamilton W (1992) Macromolecules 25:434
Shim DFK, Cates ME (1989) J Phys Paris 50:3535
Zhulina EB, Borisov OV, Pryamitsyn VA, Birshtein TM (1991) Macromolecules 24:140
de Gennes P-G, Hervet H (1983) J Phys Lett Fr 44:L351
Boris D, Rubinstein M ( 1996) Macromolecules 29:7251
Biswas P, Cherayil BJ (1994) J Chem Phys 100:3201
Miyake A, Freed KF (1984) Macromolecules 17:678
Douglas JF, Freed KF (1984) Macromolecules 17:2344
Vlahos CH, Kosmas MK (1984) Polymer 25:1607
Ohno K, Binder K (1988) J Phys Paris 49:1329
Ohno K, Binder K (1991) J Chem Phys 95:5459
Zimm BH, Stockmayer WH (1949) J Chem Phys 17:1301
Kurata M, Fukatsu M (1964) J Chem Phys 41:2934
Douglas JF, Roovers J, Freed KF (1990) Macromolecules 23:4168
Croxton CA (1988) Macromolecules 21:2269
Roovers J, Zhou L-L, Toporowski PM, van de Zwan M, Iatrou H, Hadjachristidis N (1993) Macromolecules 26:4324
Ganazzoli F, Allegra G (1990) Macromolecules 23:262
Ganazzoli F, Fontelos MA, Allegra G (1993) Polymer 34:2615
Raos G, Allegra G, Ganazzoli F (1994) J Chem Phys 100:7804
Guenza M, Mormino M, Perico A (1991) Macromolecules 24:6168
Solc K (1971) J Chem Phys 55:335
Wei G, Eichinger BE (1990) J Chem Phys 93:1430
Wei G (1997) Macromolecules 30:2130
Diehl HW, Eisenriegler E (1989) J Phys A 22:L87
Benoit H (1953) J Polym Sci 11:507
Burchard W (1977) Macromolecules 10:919
Horton JC, Squires GL, Boothroyd AT, Fetters LJ, Rennie AR, Glinka CJ, Robinson RA (1989) Macromolecules 22:681
Boothroyd AT, Squires GL, Fetters LJ, Rennie AR, Horton JC, de Vallêra AMBG (1989) Macromolecules 22:3130
Ganazzoli F, Fontelos MA, Allegra G (1991) Polymer 32:170
Huber K, Burchard W, Bantle S, Fetters LJ ( 1987) Polymer 28:1997
Alessandrini JL, Carignano MA (1992) Macromolecules 25:1157
Willner L, Jucknischke O, Richter D, Roovers J, Zhou L-L, Toporowski PM, Fetters LJ, Huang JS, Lin MY, Hadjichristidis N ( 1994) Macromolecules 27:3821
Richter D, Farago B, Huang JS, Fetters LJ, Ewen B (1989) Macromolecules 22:468
Douglas JF, Freed KF (1984) Macromolecules 17:1854
Grayce CJ, Schweizer KS (1995) Macromolecules 28:7461
Kirkwood JG, Riseman J (1948) J Chem Phys 16:565
Oseen CW (1927) Hydrodynamik. Akademische Verlagsgesellschaft, Leipzig
Horta A, Fixman M ( 1968) J Amer Chem Soc 90:3048
Osaki K (1972) Macromolecules 5:141
Kirkwood JG (1954) J Polym Sci 12:1
Burchard W, Schmidt M, Stockmayer WH (1980) Macromolecules 13:1265
Freed KF, Wang S-Q, Roovers J, Douglas JF (1988) Macromolecules 21:2219
García de la Torre J,Bloomfield VA (1981) Q Rev Biophys 14:81
Schmidt M, Burchard W ( 1981 ) Macromolecules 14:210
Miyaki Y, Einaga Y, Fujita H, Fukuda M ( 1980) Macromolecules 13:588
Stockmayer WH, Fixman M (1953) Ann N Y Acad Sci 57:334
Ptitsyn OB (1959) Zh Tekhn Fiz 29:75
Zimm BH, Kilb RW (1959) J Polym Sci 37:19
Prats R, Pla J, Freire JJ (1983) Macromolecules 16:1701
Garcia de la Torre J, Lopez MC, Tirado MM, Freire JJ (1983) Macromolecules 16:1221
Burchard W, Schmidt M, Stockmayer WH (1980) Macromolecules 13:580
Ganazzoli F, Allegra G, Colombo E, de Viti M ( 1995) Macromolecules 28:1076
Guenza M, Perico A ( 1993) Macromolecules 26:4196
Rey A, Freire JJ (1996) J Chem Phys 104:758
Zimm BH (1980) Macromolecules 13:592
Sammler RL, Schrag JL (1989) Macromolecules 22:3435
Ganazzoli F (1997) J Chem Phys 106:8913
Öttinger HC (1990) Phys Rev A 41:4413
Schaub B (1990) Z Phys B 81:291
Boese D, Kremer F, Fetters LJ (1990) Macromolecules 23:1826
Brochard-Wyart F, Ajdari A, Leibler L, Rubinstein M, Viovy JL (1994) Macromolecules 27:803
Shull KR, Kramer EJ, Fetters LJ (1990) Nature 345:790
Ngai KL, Roland CM (1997) J Polym Sci Polym Phys Ed 35:2503
Bartels CR, Crist B, Fetter LJ, Graessley WW (1986) Macromolecules 19:785
Wall FT, Erpenbeck JJ (1959) J Chem Phys 30:634
Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E (1953) J Chem Phys 21:1087
Siepmann JI, Frenkel D (1992) Molec Phys 75:59
Verdier PH, Stockmayer WH ( 1962) J Chem Phys 36:227
Boots H, Deutch JM (1977) J Chem Phys 67:4608
Pakula T (1987) Macromolecules 20:679
Madras N, Sokal AD (1988) J Stat Phys 50:109
Carmesin I, Kremer K (1988) Macromolecules 21:2819
Baumgärtner A (1980) J Chem Phys 72:871
Freire J, Pla J, Rey A, Prats R (1986) Macromolecules 19:452; ibid 19:457
Rey A, Freire JJ, Garcia de la Torre J (1987) Macromolecules 20:2385
Wilemski G, Tanaka G (1981) Macromolecules 14:1531
Fixman M (1983) J Chem Phys 78:1588
Fixman M (1986) J Chem Phys 84:4080
Freire JJ, Rey A (1990) Comput Phys Commun 61:297
Lax M, Brender C (1977) J Chem Phys 67:1785
Kranbuehl DE, Verdier PH (1984) Macromolecules 17:749
Ryckaert JP, Ciccotti G, Berendsen HJC (1977) J Comput Phys 23:327
Dünweg B, Kremer K (1993) J Chem Phys 99:6983
Ermak DL, McCammon JA (1978) J Chem Phys 69:1352
Rey A, Freire JJ (1992) Polymer 33:3477
Mazur J, McCrackin FL (1977) Macromolecules 10:326
McCrackin FL, Mazur J (1981) Macromolecules 14:1214
Kolinski A, Sikorski A (1982) J Polym Sci Polym Chem 20:3147
Batoulis J, Kremer K (1988) Europhys Lett 7:683
Rey A, Freire JJ, Garcia de la Torre J (1987) 20:342
Zimm BH (1984) Macromolecules 17:2441
Whittington SG, Lipson JE, Wilkinson MK, Gaunt DS (1986) Macromolecules 19:1241
Barrett AJ, Tremain DL (1987) Macromolecules 20:1687
Zifferer G (1990) Makromol Chem Macromol Chem Phys 191:2717
Ohno K (1994) Macromol Symp 81:121
Grest GS (1994) Macromolecules 27:3493
Ohno K, Binder K (1991) J Stat Phys 64:781
Batoulis J, Kremer K (1989) Macromolecules 22:4277
Bishop M, Clarke JHR (1989) J Chem Phys 90:6647
Bishop M, Smith W (1991) J Chem Phys 95:3804
Bishop M, Clarke JHR, Rey A, Freire JJ (1991) J Chem Phys 94:4009
Zifferer G (1991) Makromol Chem 192:1555
Zifferer G (1994) Macromol Theory Simul 3:163
Zifferer G (1995) J Chem Phys 102:3720
Orni A, Ganazzoli F, Vacatello M (1997) Macromolecules 30:4737
Kajiwara K, Burchard W (1982) Macromolecules 15:660
Mattice WL (1984) Macromolecules 17:415
Rey A, Freire JJ, Bishop M, Clarke JHR (1992) Macromolecules 25:1311
Bruns W, Carl W (1991) J Chem Phys 24:209
Ohno K, Shida K, Kimura M, Kawazoe Y ( 1996) Macromolecules 29:2269
Rubio A, Freire JJ (1996) Macromolecules 29:6946
Okumoto M, Nakamura Y, Norisuye T, Teramoto A (1998) Macromolecules 31:1615
Yethiraj A, Hall CK (1991) J Chem Phys 94:3943
Escobedo FA, de Pablo JJ (1996) J Chem Phys 104:4788
Falsafi A, Madden WG (1994) Macromolecules 27:3094
Bawendi MG, Freed KF (1986) J Chem Phys 85:3007
Su S-J, Kovac J (1992) J Phys Chem 96:3931
Smit B, van der Put A, Peters CJ, de Swann Arons J, Michels JPJ (1988) J Chem Phys 88:3372
Molina LA (1998) Ph D thesis, Universidad Complutense, Madrid
Pakula T, Geyler S, Edling T, Boese D (1996) Rheol Acta 35:631
Huber K, Burchard W, Bantle S, Fetters LJ (1987) Polymer 28:1990
Grest GS, Kremer K, Witten TA (1987) Macromolecules 20:1376
Forni A, Ganazzoli F, Vacatello M (1996) Macromolecules 29:2994
Bishop M, Clarke JHR, Freire JJ (1995) J Chem Phys 102:5094
Witten TA, Schäfer L (1981) J Chem Phys 74:2582
Molina LA, Rey A, Freire JJ (1998) Comput Theor Polym Sci 17:243
Wilkinson MK, Gaunt DS, Lipson JEG, Whittington SG (1988) Macromolecules 21:1818
Rey A, Freire JJ, Garcia de la Torre J (1990) Macromolecules 23:3948
Freire JJ, Rey A, Bishop M, Clarke JHR ( 1991 ) Macromolecules 24:6494
Rey A, Freire JJ, García de la Torre J (1990) J Chem Phys 92:6278
Milner ST, McLeish TCB (1997) Macromolecules 30:2159
Fixman M, Kovac J (1974) J Chem Phys 61:4950
Rey A, Freire JJ (1995) J Chem Phys 102:6900
Grest GS, Kremer K, Milner ST, Witten TA (1989) Macromolecules 22:1904
Ohno K, Schulz M, Binder K, Frish HC ( 1994) J Chem Phys 101:4452
Su S-J, Denny MS, Kovac J (1991) Macromolecules 24:917
Sikorski A, Romiszowski P (1996) J Chem Phys 104, 8703
Sikorsky A (1993) Makromol Chem Theory Sim 2:309
Needs RJ, Edwards SF (1983) Macromolecules 16:1492
Sikorski A, Kolinski A, Skolnick J (1994) Macromol Theory Sim 3:715
Fredrickson GH, Bates FS (1996) Ann Rev Matt Sci 26:501
Floudas G, Pispas S, Hadjichristidis N, Pakula T, Erukhimovich I (1996) Macromolecules 29:4142
Floudas G, Hadjichristidis N, Iatrou H, Pakula T, Fischer EW (1994) Macromolecules 27:7735
Beyer FL, Gido SP, Poulos Y, Avgeropoulos A, Hadjichristidis N (1997) Macromolecules 30:2373
Vlahos C, Tselikas Y, Hadjichristidis N, Roovers J, Rey A, Freire J (1996) Macromolecules 29:5599
Lipson JEG, Gaunt DS, Wilkinson MK, Whittington SG (1987) Macromolecules 20:186
Vlahos CH, Kosmas MK (1987) J Phys A Math Gen 20:1471
Bishop M, Saltiel CJ (1993) J Chem Phys 98:1611
Lipson JEG (1991) Macromolecules 24:1327
Roovers J (1979) Polymer 20:843
Fredrickson GH (1993) Macromolecules 26:2825
Rouault Y, Borisov OV (1996) Macromolecules 29:2605
Saariaho M, Ikkala O, Szleifer I, Erukhimovich I, ten Brinke G (1997) J Chem Phys 107:3267
Murat M, Grest GS (1991) Macromolecules 24:704
Wintermantel M, Gerle M, Fischer K, Schmidt M, Wataoka I, Urakawa H, Kajiwara K, Tsukahara Y (1996) Macromolecules 29:978
Gauger A, Pakula T (1995) Macromolecules 28:190
Gersappe D, Harm PK, Irvine D, Balazs AC (1994) Macromolecules 27:720
Chakrabarti A, Toral R (1990) Macromolecules 23:2016
Lai P-Y, Binder K (1991) J Chem Phys 95:9288
Murat M, Grest GS (1989) Macromolecules 22:4054
Neelov IM, Binder K (1995) Macromol Theory Simul 4:119
Grest GS (1994) Macromolecules 27:418
Raphaël E, Pincus P, Fredrickson GH (1993) Macromolecules 26:1996
Grest GS, Murat M (1993) Macromolecules 26:3108
Lai P-Y, Zhulina EB ( 1992) J Phys II Fr 2:547
Clancy TC, Webber SE (1995) Macromolecules 28:2561
Milner ST, Witten TA, Cates ME (1989) Macromolecules 22:853
Lai P-Y, Zhulina EB (1992) Macromolecules 25:5201
Laradji M, Guo H, Zuckermann MJ (1994) Phys Rev E 49:3199
Toral R, Chakrabarti A (1993) Phys Rev E 47:4240
Wijmans CM, Zhulina EB (1993) Macromolecules 26:7214
Dan N, Tirrell M (1992) Macromolecules 25:2890
Li H, Witten TA (1994) Macromolecules 27:449
Carignano MA, Szleifer I (1995) J Chem Phys 102:8662
Lai PY, Binder K (1992) J Chem Phys 97:586
Zhao W, Krausch G, Rafailovich MH, Sokolov J (1994) Macromolecules 27:2933
Weinhold JD, Kumar SK (1994) J Chem Phys 101:4312
Pakula T, Zhulina EB (1991) J Chem Phys 95:4691
Carignano MA, Szleifer I (1994) J Chem Phys 100:3210
Kent MS, Lee LT, Factor BJ, Rondelez F, Smith GS (1995) J Chem Phys 103:2320
Murat M, Grest GS (1989) Phys Rev Lett 63:1074
Chakrabarti A, Nelson P, Toral R (1994) J Chem Phys 100:748
Toral R, Chakrabarti A, Dickman R (1994) Phys Rev E 50:343
Tauton HJ, Toprakcioglu C, Fetters LJ, Klein J (1990) Macromolecules 23:571
Ruckenstein E, Li B (1997) J Chem Phys 107:932
Watanabe H, Tirrell M (1993) Macromolecules 26:6455
Klushin LI, Skvortzov AM (1991) Macromolecules 24:1549
Brown G, Chakrabarti A, Marko JF (1994) Europhys Lett 25:239
Brown G, Chakrabarti A, Marko JF (1995) Macromolecules 28:7817
Naylor AM, Goddard WA, Kiefer GE, Tomalia DA (1989) J Am Chem Soc 111:2339
Lescanec RL, Muthukumar M (1990) Macromolecules 23:2280
Mansfield ML, Klushin LI (1993) Macromolecules 26:4262
Carl W (1996) J Chem Soc Faraday Trans 92:4151
Chen ZY, Cui S-M (1996) Macromolecules 29:7943
Murat M, Grest GS (1996) Macromolecules 29:1278
Stechemesser S, Eimer W ( 1997) Macromolecules 30:2204
La Ferla R (1997) J Chem Phys 106:688
Cai C, Chen ZY (1997) Macromolecules 30:5104
Schulz M, Reineker P, Möller M (1995) J Chem Phys 103:10,701
Ohno K (1989) Phys Rev A 40:1524
Shida K, Ohno K, Kimura M, Kawazoe Y ( 1996) J Chem Phys 105:8929
Irvine DJ, Mayes AM, Griffith-Cima L (1996) Macromolecules 29:6037
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Freire, J.J. (1999). Conformational Properties of Branched Polymers: Theory and Simulations. In: Roovers, J. (eds) Branched Polymers II. Advances in Polymer Science, vol 143. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-49780-3_2
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