Summary
We discuss results of molecular dynamics simulations of dense liquids of BPA-PC adjacent to (111) nickel surfaces. The BPA-PC molecule is modeled using a dual-resolution coarse-grained representation, in which the chemical repeat unit is represented by four spherical beads, each roughly corresponding to a comonomeric functional group, except at the chain ends, where the terminal carbonate groups are represented atomistically. This dual resolution scheme is necessary to give access to an orientational degree of freedom upon which the polymer/surface interaction potential sensitively depends. The results expand upon those of Ref. [Abr03b], in which chains of length N = 10 repeat units were considered, by considering chains of length N = 20. We observe that the structure of the liquid near the wall is sensitively affected by the strong attraction of the chain ends to the surface for both chain lengths. The liquid forms two layers: in the innermost layer near the wall, most chains have both ends adsorbed, while in the outermost layer, most chains have a single end adsorbed. This structure leads to an interesting profile in chain orientation, where chains are flattened in the innermost layer and stretched in the outermost layer. The overlap between these two layers is more diffuse in the case of the N = 20 chains.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Abrams, C. F., AND Kremer, K. Combined coarse-grained and atomistic simulation of liquid bisphenol-A-Polycarbonate: Liquid packing and intramolecular structure. Macromolecules36 (2003), 260–267.
Abrams, C. F., Site, L. D., AND Kremer, K. Dual-resolution coarsegrained simulation of the bisphenol-a-polycarbonate/nickel interface.Phys. Rev. E67 (2003), 021807.
Baschnagel, J., Binder, K., Doruker, P., Gusev, A. A., Hahn, O., Kremer, K., Mattice, W. L., Müller-plathe, F., Murat, M., Paul, W., Santos, S., Suter, U. W., AND Tries, V. Bridging the gap between atomistic and coarse-grained models of polymers: Status and perspectives. Adv. Polym. Sci.152 (2000), 41–156.
Broughton, J. Q., Abramam, F. F., Bernstein, N., AND Kaxiras, E. Concurrent coupling of length scales: Methodology and application. Phys. Rev. B60,4 (1999), 2391–2403.
Eichinger, M., Tavan, P., Hutter, J., AND Parrinello, M. A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields. J. Chem. Phys.110,21 (1999), 10452–10467.
Hahn, O., Dellesite, L., AND Kremer, K. Simulation of polymer melts: From spherical to ellipsoidal beads. Macromol. Th. Sim.10,4 (2001), 288–303.
Hahn, O., Mooney, D. A., Müller-Plathe, F., AND Kremer, K. A new mechanism for penetrant diffusion in amorphous polymers: Molecular dynamics simulations of phenol diffusion in bisphenol-A-polycarbonate. J. Chem. Phys.111,13 (1999), 6061–6068.
Kremer, K., AND Grest, G. S. Dynamics of entangled linear polymer melts: A molecular-dynamics simulation. J. Chem. Phys.92,8 (1990), 5057–5086.
Kremer, K., AND Müller-Plathe, F. Multiscale problems in polymer science: Simulation approaches. MRS Bulletin26,3 (2001), 205–210.
Morbitzer, L., AND Grigo, U. Die wichtigsten polymerphysikalischen aspekte des polycarbonats. Ange. Makromol. Chem.162,2753 (1988), 87–107.
Müller-Plathe, F. Coarse-graining in polymer simulation: From the atomistic to the mesoscopic scale and back. ChemPhysChem3,9 (2002), 754–769.
Paul, W., Binder, K., Kremer, K., AND Heermann, D. W. Structure property correlation of polymers, a Monte-Carlo approach. Macromolecules24,23 (1991), 6332–6334.
Site, L. D., Abrams, C. F., Alavi, A., AND Kremer, K. Polymers near metal surfaces: Selective adsorption and global conformations. Phys. Rev. Lett.89,15 (2002), 156103.
Tschöp, W., Kremer, K., Batoulis, J., Bürger, T., AND Hahn, O. Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates. Acta Polymer.49 (1998), 61–74.
Tschöp, W., Kremer, K., Hahn, O., Batoulis, J., AND Bürger, T. Simulation of polymer melts. II. From coarse-grained models back to atomistic description. Acta Polymer.49 (1998), 75–79.
Weeks, J. D., Chandler, D., AND Andersen, H. C. Role of repulsive forces in determining the equilibrium structure of simple liquids. J. Chem. Phys.54,12 (1971), 5237–5247.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2004 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Abrams, C.F. (2004). Dual Resolution Molecular Simulation of Bisphenol-A Polycarbonate Adsorption onto Nickel (111): Chain Length Effects. In: Attinger, S., Koumoutsakos, P. (eds) Multiscale Modelling and Simulation. Lecture Notes in Computational Science and Engineering, vol 39. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-18756-8_9
Download citation
DOI: https://doi.org/10.1007/978-3-642-18756-8_9
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-21180-8
Online ISBN: 978-3-642-18756-8
eBook Packages: Springer Book Archive