Coarse-grained methods for polymeric materials: Enthalpy- and entropy-driven models

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 4, Issue 1, 2014, Pages 62-70

  Carbone, Paola ^a   Avendaño, Carlos ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROPRIATE MODELS; CONFORMATIONAL SPACE; DIFFERENT LENGTH SCALE; MODELING TECHNIQUE; MONOMERIC UNITS; MULTI-SCALE SYSTEM; MULTISCALE NATURE; SYSTEM FREE ENERGIES;

CHAINS; ENTHALPY; ENTROPY;

POLYMERS;

EID: 84890804177     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.1149     Document Type: Article

References (59)

1. Kremer K, Grest GS. Dynamics of entangled linear polymer melts-a molecular dynamics simulation J Chem Phys 1990, 92:5057-5086.
2. Glotzer SC, Paul W. Molecular and mesoscale simulation methods for polymer materials Ann Rev Mater Res 2002, 32:401-436.
3. Karimi-Varzaneh HA, van der Vegt N, Müller-Plathe F, Carbone P. How good are coarse-grained polymer models? A comparison for atactic polystyrene ChemPhysChem 2012, 13:3428-3439.
4. Voth GA. Coarse-Graining of Condensed Phase and Biomolecular Systems, CRC edn. Boca Raton, FL: Taylor and Francis; 2008.
5. Baschnagel J, Binder K, Doruker P, Gusev AA, Hahn O, Kremer K, Mattice WL, Müller-Plathe F, Murat M, Paul W, et al. Bridging the gap between atomistic and coarse-grained models of polymers: status and perspectives Adv Polym Sci 2000, 152:41-156.
6. Lyubartsev AP, Laaksonen A. Calculation of the effective interaction potentials from radial distribution functions-a reverse Monte-Carlo approach Phys Rev E 1995, 52:3730-3737.
7. Tschöp W, Kremer K, Batoulis J, Bürger T, Hahn O. Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates Acta Polym 1998, 49(2-3):61-74.
8. Reith D, Pütz M, Müller-Plathe F. Deriving effective mesoscale potentials from atomistic simulations J Comput Chem 2003, 24:1624-1636.
9. Müller-Plathe F. Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back ChemPhysChem 2002, 3:754-769.
10. Carbone P, Karimi-Varzaneh HA, Müller-Plathe F. Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts Faraday Discuss 2010, 144:25-42.
11. Chen X, Carbone P, Santangelo G, Di Matteo A, Milano G, Müller-Plathe F. Backmapping coarse-grained polymer models under sheared nonequilibrium conditions Phys Chem Chem Phys 2009, 11:1977-1988.
12. Santangelo G, Di Matteo A, Müller-Plathe F, Milano G. From mesoscale back to atomistic models: a fast reverse-mapping procedure for vinyl polymer chains J Phys Chem B 2007, 111:2765-2773.
13. Tschöp W, Kremer K, Hahn O, Batoulis J, Bürger T. Simulation of polymer melts. II. From coarse-grained models back to atomistic description Acta Polym 1998, 49:75-79.
14. Di Pasquale N, Marchisio D, Carbone P. Mixing atoms and coarse-grained beads to model polymer melts J Chem Phys 2012, 137:164111.
15. Nielsen SO, Moore PB, Ensing B. Adaptive multiscale molecular dynamics of macromolecular fluids Phys Rev Lett 2010, 105:4.
16. Praprotnik M, Delle Site L, Kremer K. Multiscale simulation of soft matter: from scale bridging to adaptive resolution Annu Rev Phys Chem 2008, 59:545-571.
17. Delle Site L, Leon S, Kremer K. BPA-PC on a Ni(111) surface: the interplay between adsorption energy and conformational entropy for different chain-end modifications J Am Chem Soc 2004, 126:2944-2955.
18. Qian H-J, Carbone P, Chen X, Karimi-Varzaneh HA, Liew CC, Müller-Plathet F. Temperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their mixtures Macromolecules 2008, 41:9919-9929.
19. Carbone P, Karimi-Varzaneh HA, Chen X, Müller-Plathe F. Transferability of coarse-grained force fields: the polymer case J Chem Phys 2008, 128:064904-064904.
20. Brini E, Marcon V, van der Vegt NFA. Conditional reversible work method for molecular coarse graining applications Phys Chem Chem Phys 2011, 13:10468-10474.
21. Fritz D, Harmandaris VA, Kremer K, van der Vegt NFA. Coarse-grained polymer melts based on isolated atomistic chains: simulation of polystyrene of different tacticities Macromolecules 2009, 42:7579-7588.
22. Noid WG, Chu JW, Ayton GS, Krishna V, Izvekov S, Voth GA, Das A, Andersen HC. The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models J Chem Phys 2008, 128:244114-244125.
23. Ercolessi F, Adams JB. Interatomic potentials from 1st-principles calculations-the force-matching method Europhys Lett 1994, 26:583-588.
24. Marrink SJ, Risselada HJ, Yefimov S, Tieleman DP, de Vries AH. The MARTINI force field: coarse grained model for biomolecular simulations J Phys Chem B 2007, 111:7812-7824.
25. Shinoda W, Devane R, Klein ML. Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants Mol Simul 2007, 33:27-36.
26. Yesylevskyy SO, Schafer LV, Sengupta D, Marrink SJ. Polarizable water model for the coarse-grained MARTINI force field PLoS Comput Biol 2010, 6:e1000810-e1000810.
27. Shinoda W, DeVane R, Klein ML. Coarse-grained molecular modeling of non-ionic surfactant self-assembly Soft Matter 2008, 4:2454-2462.
28. Klein ML, Shinoda W. Large-scale molecular dynamics simulations of self-assembling systems Science 2008, 321:798-800.
29. Rossi G, Monticelli L, Puisto SR, Vattulainen I, Ala-Nissilä T. Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case Soft Matter 2011, 7:698-708.
30. Rossi G, Elliott IG, Ala-Nissila T, Faller R. Molecular dynamics study of a MARTINI coarse-grained polystyrene brush in good solvent: structure and dynamics Macromolecules 2012, 45:563-571.
31. Lafitte T, Avendano C, Papaioannou V, Galindo A, Adjiman CS, Jackson G, Müller EA. SAFT-gamma force field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models of n-decylbenzene Mol Phys 2012, 110:1189-1203.
32. Avendano C, Lafitte T, Galindo A, Adjiman CS, Jackson G, Müller EA. SAFT-gamma force field for the simulation of molecular fluids. 1. A single-site coarse grained model of carbon dioxide J Phys Chem B 2011, 115:11154-11169.
33. Yelash L, Müller M, Paul W, Binder K. Artificial multiple criticality and phase equilibria: an investigation of the PC-SAFT approach Phys Chem Chem Phys 2005, 7:3728-3732.
34. Astruc D, Boisselier E, Ornelas C. Dendrimers designed for functions: from physical, photophysical, and supramolecular properties to applications in sensing, catalysis, molecular electronics, photonics, and nanomedicine Chem Rev 2010, 110:1857-1959.
35. Carbone P, Rapallo A, Ragazzi M, Tritto I, Ferro DR. Glass transition temperature and chain flexibility of ethylene-norbornene copolymers from molecular dynamics simulations Macromol Theor Simul 2006, 15:457-468.
36. Schlüpp M, Weil T, Berresheim AJ, Wiesler UM, Bargon J, Müllen K. Polyphenylene dendrimers as sensitive and selective sensor layers Angew Chem Int Edit 2001, 40:4011.
37. Carbone P, Lue L. Prediction of bulk density and molecular packing in model dendrimers with different chain stiffness Macromolecules 2010, 43:9191-9197.
38. Carbone P, Müller-Plathe F. Molecular dynamics simulations of polyaminoamide (PAMAM) dendrimer aggregates: molecular shape, hydrogen bonds and local dynamics Soft Matter 2009, 5:2638-2647.
39. Carbone P, Negri F, Müller-Plathe F. A coarse-grained model for polyphenylene dendrimers: switching and backfolding of planar three-fold core dendrimers Macromolecules 2007, 40:7044-7055.
40. Blanazs A, Armes SP, Ryan AJ. Self-assembled block copolymer aggregates: from micelles to vesicles and their biological applications Macromol Rapid Commun 2009, 30:267-277.
41. Nawaz S, Redhead M, Mantovani G, Alexander C, Bosquillon C, Carbone P. Interactions of PEO-PPO-PEO block copolymers with lipid membranes: a computational and experimental study linking membrane lysis with polymer structure Soft Matter 2012, 8:6744-6754.
42. Bedrov D, Ayyagari C, Smith GD. Multiscale modeling of poly( ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) triblock copolymer micelles in aqueous solution J Chem Theor Comp 2006, 2:598-606.
43. Hiemenz PC Principles of Colloidal and Surface Chemistry. 3rd ed. New York: Marcel Dekker; 1997.
44. Hernandez CJ, Mason TG. Colloidal alphabet soup: monodisperse dispersions of shape-designed LithoParticles J Phys Chem C 2007, 111:4477-4480.
45. Kim JW, Larsen RJ, Weitz DA. Synthesis of nonspherical colloidal particles with anisotropic properties J Am Chem Soc 2006, 128:14374-14377.
46. Sacanna S, Pine DJ. Shape-anisotropic colloids: building blocks for complex assemblies Curr Opin Colloid Interface Sci 2011, 16:96-105.
47. Likos CN. Effective interactions in soft condensed matter physics Phys Rep Rev Sec Phys Lett 2001, 348:267-439.
48. Pusey PN, Vanmegen W. Phase-behaviour of concentrated suspensions of nearly hard colloidal spheres Nature 1986, 320:340-342.
49. Yethiraj A, van Blaaderen A. A colloidal model system with an interaction tunable from hard sphere to soft and dipolar Nature 2003, 421:513-517.
50. Glotzer SC, Solomon MJ. Anisotropy of building blocks and their assembly into complex structures Nat Mater 2007, 6:557-562.
51. Agarwal U, Escobedo FA. Mesophase behaviour of polyhedral particles Nat Mater 2011, 10:230-235.
52. de Graaf J, van Roij R, Dijkstra M. Dense regular packings of irregular nonconvex particles Phys Rev Lett 2011, 107:155501.
53. de la Pena LH, van Zon R, Schofield J, Opps SB. Discontinuous molecular dynamics for semiflexible and rigid bodies J Chem Phys 2007, 126:74105-74118.
54. Donev A, Torquato S, Stillinger FH. Neighbor list collision-driven molecular dynamics simulation for nonspherical hard particles. I. Algorithmic details J Comput Phys 2005, 202:737-764.
55. Frenkel D, Ladd AJC. New Monte-Carlo method to compute the free energy of arbitrary solids-application to the FCC and HCP phases of hard spheres J Chem Phys 1984, 81:3188-3193.
56. Filion L, Marechal M, van Oorschot B, Pelt D, Smallenburg F, Dijkstra M. Efficient method for predicting crystal structures at finite temperature: variable box shape simulations Phys Rev Lett 2009, 103:188302-188306.
57. Gottwald D, Kahl G, Likos CN. Predicting equilibrium structures in freezing processes J Chem Phys 2005, 122:204503-204514.
58. Torquato S, Jiao Y. Dense packings of the Platonic and Archimedean solids Nature 2009, 460:876-U109.
59. Fortini A, Dijkstra M. Phase behaviour of hard spheres confined between parallel hard plates: manipulation of colloidal crystal structures by confinement J Phys Condens Matter 2006, 18:L371-L378.