Recent Publications

  1. V. A. Harmandaris and M. Doxastakis, "Molecular dynamics of polyisoprene/polystyrene oligomer blends: The role of self-concentration and fluctuations on blend dynamics", J. Chem. Phys., 139, 034904, (2013).
  2. [Link]
  3. Y. N. Pandey, G. Papakonstantopoulos and M. Doxastakis, "Polymer/nanoparticle interactions: bridging the gap", Macromolecules, 46 , 5097-5106, (2013). [Link]

 

 

 

Molecular Thermodynamics and Modeling of Materials 

Prof. Doxastakis' Publications

  1. G.M. Perera, Y. N. Pandey, A. Patil, G.E. Stein and M. Doxastakis, "Reaction Kinetics in Acid-Catalyzed Deprotection of Polymer Films", J. Phys. Chem. C, 116, 24706-24716, (2012). [Link]
  2. G.M. Perera, C. Wang, M. Doxastakis, R.J. Kline, W.L. Wu, A.W. Bosse, G.E. Stein, "Directed Self-Assembly of Lamellar Copolymers: Effects of Interfacial Interactions on Domain Shape", ACS Macro Letters, 1, 1244-1248, (2012). [Link]
  3. Y. N. Pandey and M. Doxastakis, "Detailed atomistic Monte Carlo simulations of a polymer melt on a solid surface and around a nanoparticle" , J. Chem. Phys., 136, 094091, (2012). Cover Page, Top 20 Most Downloaded in March 2012 and Editor's Choice for 2012. [Link]
  4. A. Prakash, L. Janosi and M. Doxastakis, "GxxxG motifs, phenylalanine and cholesterol guide the self-association of transmembrane domains of ErbB2 receptors ", Biophys. J. , 101, 1949-1958 (2011). [Link]
  5. A. Prakash, L. Janosi and M. Doxastakis, "Self-association of models of transmembrane domains of ErbB receptors in a lipid bilayer", Biophys. J. , 99, 3657-3665 (2010). [Link]
  6. L. Janosi, A. Prakash and M. Doxastakis, "Lipid-modulated sequence-specific association of Glycophorin A in membranes", Biophys. J. , 99, 284-292 (2010). [Link]
  7. M. Doxastakis, "Molecular Modeling of Polymers and Biomolecules" in McGraw-Hill 2010 Yearbook of Science & Technology, McGraw-Hill, (2010).
  8. L. Janosi and M. Doxastakis, "Accelerating flat-histogram methods for potential of mean force calculations", J. Chem. Phys., 131, 054105 (2009). [Link]
  9. M. Doxastakis, V. García-Sakai, S. Ohtake, J. K. Maranas and J. J. de Pablo, "A Molecular View of Melting in Anhydrous Phospholipidic Bilayer Membranes", Biophys. J., 92, 147, (2007). [Link]
  10. G. J. Papakonstantopoulos, M. Doxastakis, P. F. Nealey, J.-L. Barrat and J. J. de Pablo, "Calculation of local mechanical properties of filled polymers", Phys. Rev. E, 75, 031803 (2007). [Link]
  11. M. Doxastakis, A. K. Sum and J. J. de Pablo, "Modulating Membrane Properties: The Effect of Trehalose and Cholesterol on a Phospholipid Bilayer", J. Phys. Chem. B, 109, 24173 (2005). [Link]
  12. M. Doxastakis, Y-L. Chen and J. J. de Pablo, "Potential of mean force between two nanometer-scale particles in a polymer solution", J. Chem. Phys., 123, 034901 (2005). [Link]
  13. G. J. Papakonstantopoulos, K. Yoshimoto, M. Doxastakis, P. F. Nealey, and J. J. de Pablo, "Local mechanical properties of polymeric nanocomposites", Phys. Rev. E, 72, 031801 (2005). [Link]
  14. M. Doxastakis, Y-L. Chen, O. Guzmán, and J. J. de Pablo, "Polymer-particle mixtures: depletion and packing effects", J. Chem. Phys. 120, 9335 (2004). [Link]
  15. M. Doxastakis, D. N. Theodorou, G. Fytas, F. Kremer, R. Faller and F. Müller-Plathe, "Chain and local dynamics of polyisoprene as probed by experiments and computer simulations", J. Chem. Phys., 119, 6883 (2003). [Link]
  16. P. Gestoso, E. Nicol, M. Doxastakis and D. N. Theodorou, "Atomistic Monte Carlo Simulation of Polybutadiene Isomers: cis-1,4-Polybutadiene and 1,2-Polybutadiene", Macromolecules, 36, 6925 (2003). [Link]
  17. M. Doxastakis, K. Chrissopoulou, A. Aouadi, B. Frick, T. P. Lodge and G. Fytas, "Segmental dynamics of disordered styrene-isoprene tetrablock copolymers", J. Chem. Phys., 116, 4707 (2002). [Link]
  18. A. Uhlherr, M. Doxastakis, V. G. Mavrantzas, D. N. Theodorou, S. J. Leak, N. E. Adam and P. E. Nyberg, "Atomic structure of a high polymer melt", Europhys. Lett., 57, 506 (2002). [Link]
  19. A. Uhlherr, S. J. Leak, N. E. Adam, P. E. Nyberg, M. Doxastakis, V. G. Mavrantzas and D. N. Theodorou, "Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors", Comput. Phys. Commun., 144, 1 (2002). [Link]
  20. V. A. Harmandaris, M. Doxastakis, V. G. Mavrantzas and D. N. Theodorou, "Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts", J. Chem. Phys., 116, 436 (2002). [Link]
  21. M. Doxastakis, V. G. Mavrantzas and D. N. Theodorou, "Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. II. Parallel tempering end-bridging Monte Carlo simulations", J. Chem. Phys., 115, 11352 (2001). [Link]
  22. M. Doxastakis, V. G. Mavrantzas and D. N. Theodorou, "Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. I. Single temperature end-bridging Monte Carlo simulations", J. Chem. Phys., 115, 11339 (2001). [Link]
  23. A. Uhlherr, V. G. Mavrantzas, M. Doxastakis and D. N. Theodorou, "Directed Bridging Methods for Fast Atomistic Monte Carlo Simulations of Bulk Polymers", Macromolecules, 34, 8554 (2001). [Link]
  24. R. Faller, F. Müller-Plathe, M. Doxastakis and D. N. Theodorou, "Local Structure and Dynamics of trans-Polyisoprene Oligomers", Macromolecules, 34, 1436 (2001). [Link]
  25. A. G. Andreopoulos, E. Hatzi and M. Doxastakis, "Controlled release of salicylic acid from poly(D,L-Lactide)", J. Mater. Sci.: Mater. Med., 12, 233 (2001). [Link]
  26. A. G. Andreopoulos, E. Hatzi and M. Doxastakis, "Controlled release systems based on poly(lactic acid). An in vitro and in vivo study", J. Mater. Sci.: Mater. Med., 11, 393 (2000). [Link]
  27. M. Doxastakis, M. Kitsiou, G. Fytas, D. N. Theodorou, N. Hadjichristidis, G. Meier and B. Frick, "Component segmental mobilities in an athermal polymer blend: Quasielastic incoherent neutron scattering versus simulation", J. Chem. Phys., 112, 8687 (2000) [Link]
  28. A. G. Andreopoulos, E. Hatzi and M. Doxastakis, "Synthesis and properties of poly(lactic acid)", J. Mater. Sci.: Mater. Med., 10, 29 (1999). [Link]