Molecular dynamics simulations of PAA-PMA polyelectrolyte copolymers in dilute aqueous solution: Chain conformations and hydration properties

Industrial and Engineering Chemistry Research

Volumn 51, Issue 33, 2012, Pages 10833-10839

  Sulatha, Muralidharan S ^a   Natarajan, Upendra ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY MADRAS   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; CHAIN CONFORMATIONS; CHAIN RESIDUES; CORRELATION FUNCTION; COUNTERIONS; DILUTE AQUEOUS SOLUTION; ELECTROSTATIC CHARGES; EXPLICIT SOLVENTS; FIRST HYDRATION SHELL; H-BONDS; HYDRATION LAYERS; HYDRATION PROPERTIES; MOLECULAR DYNAMICS SIMULATIONS; PERSISTENCE LENGTH; POLY (METHACRYLIC ACID); POLYACRYLIC ACIDS; WATER MOLECULE;

CARBOXYLIC ACIDS; CHARGE DENSITY; COPOLYMERS; HYDROGEN BONDS; IONS; MOLECULAR DYNAMICS; MOLECULES; POLYELECTROLYTES; SOLUTIONS;

HYDRATION;

EID: 84865490966     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie301244n     Document Type: Article

References (35)

1. Yessine, M.-A.; Leroux, J.-C. Membrane-destabilising polyanions: interaction with lipid bilayers and endosomal escape of biomacromolecules Adv. Drug Delivery Rev. 2004, 56, 999
2. Sulatha, M. S.; Natarajan, U. Origin of the difference in structural behaviour of Polyacrylic acid and Polymethacrylic acid in aqueous solution discerned by explicit solvent explicit ion MD simulations Ind. Eng. Chem. Res. 2011, 50, 11785
3. Morawetz, H. Revisiting some phenomena in polyelectrolyte solutions J. Polym. Sci., Part B: Polym. Phys. 2002, 40, 1080
4. Dobrynin, A. V. Theory and simulations of charged polymers: From solution properties to polymeric nanomaterials Curr. Opin. Colloid Interface Sci. 2008, 13, 376
5. Hess, H.; Kutzner, C.; Spoel, D. V.; Lindahl, E. GROMACS 4: Algorithms for highly efficient, load balanced and scalable molecular simulation J. Chem. Theory Comput. 2008, 4, 435
6. Oostenbrink, C.; Villa, A.; Mark, A. E.; van Gunsteren, W. F. A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force field parameter sets 53a5 and 53a6 J. Comput. Chem. 2004, 25, 1656
7. Ryckaert, J.-P.; Bellemans, A. Molecular dynamics of liquid n-butane near its boiling point Chem. Phys. Lett. 1975, 30, 123
8. Berendsen, H.; Postma, J.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, 1981; p 331.
9. Miyamoto, S.; Kollman, P. A. Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models J. Comput. Chem. 1992, 13, 952
10. Neumann, M. Dipole-moment fluctuation formulas in computer simulations of polar systems Mol. Phys. 1983, 50, 841
11. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. Numerical integration of the equations of motion of a system with constraints: Molecular dynamics of n-alkanes J. Comput. Phys. 1977, 23, 327
12. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath J. Chem. Phys. 1984, 81, 3684
13. Muroga, Y.; Noda, I.; Nagasawa, M. Investigation of local conformations of polyelectrolytes in aqueous solution by small angle x-ray scattering. 1. Local conformations of poly(sodium acrylates) Macromolecules 1985, 18, 1576
14. Walczak, W.; Hoagland, D. A.; Hsu, S. L. Analysis of polyelectrolyte chain conformation by polarized Raman spectroscopy Macromolecules 1992, 25, 7317-7323
15. Walczak, W.; Hoagland, D. A.; Hsu, S. L. Spectroscopic evaluation of models of polyelectrolyte chain conformations in dilute solution Macromolecules 1996, 29, 7514
16. Tricot, M. Comparison of theoretical and experimental persistence length of some polyelectrolytes at various ionic strengths Macromolecules 1984, 17, 1698
17. Taylor, T. J.; Stivala, S. S. Small-angle X-ray scattering of poly(acrylic acid) in solution: 1. Dioxane Polymer 1996, 37, 715
18. Plestil, J.; Ostanevich, Y. M.; Bezzabotonov, V. Y.; Hlavata, D.; Labsky, J. Small-angle scattering from polyelectrolyte solutions: Dimensions of poly(methacrylic acid) chains in salt free solutions Polymer 1986, 27, 839-842 (Pubitemid 16565418)
19. Plestil, J.; Ostanevich, Y. M.; Bezzabotonov, V.; Hlavata, D. Small-angle scattering from polyelectrolyte solutions: Hydration and conformation of poly(methacrylic acid) Polymer 1986, 27, 1241
20. Taylor, T. J.; Stivala, S. S. Small-angle X-ray scattering of poly(acrylic acid) in solution: 1. Dioxane Polymer 1996, 37, 715
21. Kogej, K.; Berghmans, H.; Reynaers, H.; Paoletti, S. Unusual behavior of atactic poly(methacrylic acid) in aqueous solutions monitored by wide-angle light scattering J. Phys. Chem. B 2004, 108, 18164-18173
22. Carnie, S. L.; Christos, G. A. Monte carlo simulations of polyelectrolytes: Isolated fully ionized chains with screened Coulomb interactions J. Chem. Phys. 1988, 89, 6484
23. Mylonas, Y.; Staikos, G.; Ullner, M. Chain conformation and intermolecular interaction of partially neutralized poly(acrylic acid) in dilute aqueous solution Polymer 1999, 40, 6841-6847 (Pubitemid 29404822)
24. Le Bret, M. Electrostatic contribution to the persistence length of a polyelectrolyte J. Chem. Phys. 1982, 76, 6243
25. Fixman, M. The flexibility of polyelectrolyte molecules J. Chem. Phys. 1982, 6346
26. Schmitz, S. K.; Yu, J.-W. On the electrostatic contribution to the persistence length of flexible polyelectrolytes Macromolecules 1998, 21, 484
27. Odijk, T. Possible scaling relations for semi-dilute polyelectrolyte solutions Macromolecules 1979, 12, 688
28. Luzar, A. Resolving the hydrogen bond dynamics conundrum J. Chem. Phys. 2000, 113, 10663-10675 (Pubitemid 32076963)
29. Luzar, A. J.; Chandler, D. Hydrogen bond kinetics in liquid water Nature 1996, 379, 55
30. Spoel, D, V.; van Maaren, P. J.; Larsson, P.; Timneanu, N. Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media J. Phys. Chem. 2006, 110, 4393
31. Xu, H.; Berne, B. J. Hydrogen-bond kinetics in the solvation shell of a polypeptide J. Phys. Chem. 2001, 105, 11929
32. Tarek, M.; Tobias, D. J. Role of protein-water hydrogen bond dynamics in the protein dynamical transition Phys. Rev. Lett. 2002, 88, 138101
33. Woutersen, S.; Emmerichs, U.; Bakker, H. J. Femtosecond mid-IR pump probe spectroscopy of liquid water: Evidence for a two component structure Science 1997, 278, 658
34. Kropman, M. F.; Bakker, H. J. Dynamics of water molecules in aqueous solvation shells Science 2001, 291, 2118
35. Kropman, M. F.; Bakker, H. J. Femtosecond mid-infrared spectroscopy of aqueous solvation shells J. Chem. Phys. 2001, 115, 8942