1 / 37

gwnow@amu.pl theor@hermes.umcs.lublin.pl

Faculty of Chemistry, UAM, Grunwaldzka 6, 60-780 Poznań, Poland, Faculty of Chemistry, UMCS, M. Skłodowska-Curie Pl. 3, 20-031 Lublin, Poland. Conformation of a SAW (112) chain grafted to a curved surface. A single macromolecule in a cavity.

glynn
Download Presentation

gwnow@amu.pl theor@hermes.umcs.lublin.pl

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Faculty of Chemistry, UAM, Grunwaldzka 6, 60-780 Poznań, Poland, Faculty of Chemistry, UMCS, M. Skłodowska-Curie Pl. 3, 20-031 Lublin, Poland Conformation of a SAW (112) chain grafted to a curved surface. A single macromolecule in a cavity. Waldemar Nowicki, Grażyna Nowicka and Jolanta Narkiewicz-Michałek gwnow@amu.edu.pl theor@hermes.umcs.lublin.pl

  2. System limitations: • single linear polymer chain • macromolecule attached to the surface at one point • (terminally grafted chain) ISSHAC 2006

  3. Model: • the self-avoiding walk (SAW) on the cubic lattice • the 3D chess knight-like motion - (112) motion (lattice coordination number equal to 24) • periodic boundaries of the space 112 001 ISSHAC 2006

  4. Model: • the self-avoiding walk (SAW) on the cubic lattice • the 3D chess knight-like motion - (112) motion (lattice coordination number equal to 24) • periodic boundaries of the space ISSHAC 2006

  5. Model: • the self-avoiding walk (SAW) on the cubic lattice • the 3D chess knight-like motion - (112) motion (lattice coordination number equal to 24) • periodic boundaries of the space • the chain attached at one point to the obstacle surface ISSHAC 2006

  6. Model: • the self-avoiding walk (SAW) on the cubic lattice • the 3D chess knight-like motion - (112) motion (lattice coordination number equal to 24) • periodic boundaries of the space • the chain attached at one point to the obstacle surface • different curvature radii of the obstacle ISSHAC 2006

  7. Model: • the self-avoiding walk (SAW) on the cubic lattice • the 3D chess knight-like motion - (112) motion (lattice coordination number equal to 24) • periodic boundaries of the space • the chain attached at one point to the obstacle surface • different curvature radii of the obstacle • the chain translocation through the hole ISSHAC 2006

  8. Results: • Linear dimensions of the chain • Segment density distribution • Effective coordination number • Conformational entropy } SAW method } SC method ISSHAC 2006

  9. Statistical counting method (SCM) The effective coordination number of the lattice The total number of chain conformations The absolute conformational entropy D. Zhao, Y. Huang, Z. He, R. Qian, J. Chem. Phys. 104, 1672 (1996) ISSHAC 2006

  10. Entropy of anisolated free chain Effective coordination number of the lattice. Unperturbed chain. The asymptote value equal to 22.220.01 ISSHAC 2006

  11. C F eff A 1.16 – 22.22* B 1.29 – 22.2151 C 0.57 1.3631 22.2021 D 1.23 1.1571 22.22* Entropy of anisolated free chain The conformational entropy of free chain – results of SAW simulation *) *) Sykes, M. F.; Guttman, J.; Watts, M. G.; Robberts, P. D. J. Phys. A 1972, 5, 653 1.17 1.17 4.6838 ISSHAC 2006

  12. Entropy of a chain terminally grafted to the plane The relative effective coordination number of the lattice ISSHAC 2006

  13. Cflat/Cfree  eff/eff 0.00018 -3.00.1 1/1.0086* Entropy of terminal attachment of the chain to the plane Effect of the terminal attachement on the conformational entropy of the chain D. Wu, P. D, J. Kang, Science in China B, 40, 1 (1997) ISSHAC 2006

  14. Cflat/Cfree  eff/eff 0.00018 -3.00.1 1/1.0086* Entropy of terminal attachment of the chain to the plane Effect of the terminal attachement on the conformational entropy of the chain D. Wu, P. D, J. Kang, Science in China B, 40, 1 (1997) ISSHAC 2006

  15. Entropy of the chain terminally grafted to the curved surface. The concave obstacle. Effective coordination number of the lattice. ISSHAC 2006

  16. Entropy of the chain terminally grafted to the curved surface. The concave obstacle. The effect of the terminal attachment on the conformational entropy of the chain depends on the surface curvature radius. There is the critical surface curvature radius at which the S vs. N dependence changes the sign of the second derivative. ISSHAC 2006

  17. The entropy driven translocation of the chain The entropy of chain translocation through a hole in the plane the partition coefficient ISSHAC 2006

  18. The entropy driven translocation of the chain The entropicforce ISSHAC 2006

  19. The entropy driven translocation of the chain The entropicforce The entropicpressure ISSHAC 2006

  20. Aminiaturized pressure tool The entropicpressure Elastic surface ISSHAC 2006

  21. The entropy driven translocation of the chain. The escape of the chain from the cored sphere The change in the conformational entropy of the chain translocating through a hole ISSHAC 2006

  22. The entropy driven translocation of the chain. The escape of the chain from the cored sphere The entropic net force acting on the translocating chain ISSHAC 2006

  23. The entropy driven translocation of the chain. The escape of the chain from the cavity. The change in the conformational entropy of the chain translocating through a hole ISSHAC 2006

  24. The entropy driven translocation of the chain. The escape of the chain from the cavity. The entropic net force acting on the translocating chain ISSHAC 2006

  25. The entropy driven translocation of the chain from one spherical cavity to another The change in the conformational entropy of the chain translocating through a hole ISSHAC 2006

  26. The entropy driven translocation of the chain from one spherical cavity to another The entropic net force acting on the translocating chain ISSHAC 2006

  27. The entropy of the deformation of the coil W. Nowicki, Macromolecules, 35, 1424 (2002) ISSHAC 2006

  28. The entropy of the deformation of the coil ISSHAC 2006

  29. The entropy driven translocation of the chain ISSHAC 2006

  30. The entropy driven translocation of the chain ISSHAC 2006

  31. The entropy driven translocation of the chain ISSHAC 2006

  32. Visualisation of the SAW macromolecule terminally attached to the surface

  33. Model: a single linear polymer molecule in the athermal solution (SAW and SCM) • Results: • The conformational entropy of the chain terminally attached to obstacles • of different curvature • The entropy force and the entropy pressure • exerted by a macromolecule introduced • to the confined environment • The entropy of translocation • of the macromolecule through the hole

  34. Model: a single linear polymer molecule in the athermal solution (SAW and SCM) • Results: • The conformational entropy of the chain terminally attached to obstacles • of different curvature • The entropy force and the entropy pressure • exerted by a macromolecule introduced • to the confined environment • The entropy of translocation • of the macromolecule through the hole

  35. Model: a single linear polymer molecule in the athermal solution (SAW and SCM) • Results: • The conformational entropy of the chain terminally attached to obstacles • of different curvature • The entropy force and the entropy pressure • exerted by a macromolecule introduced • to the confined environment • The entropy of translocation • of the macromolecule through the hole

  36. Model: a single linear polymer molecule in the athermal solution (SAW and SCM) • Results: • The conformational entropy of the chain terminally attached to obstacles • of different curvature • The entropy force and the entropy pressure • exerted by a macromolecule introduced • to the confined environment • The entropy of translocation • of the macromolecule through the hole

  37. Thank you for your attention ISSHAC 2006

More Related