Publications

Here it follows a  list of my publications. For a short CV click here and for a full one here.

List of Publications

 

1. “Multiscale modeling of soft matter: scaling of dynamics”, D. Fritz, K. Koschke, V.A. Harmandaris, N.F.A. van der Vegt and K. Kremer,  Phys. Chem. Chem. Phys., 13, 10412-10420, 2011.

2. “Temperature and pressure dependence of polystyrene dynamics through molecular dynamics simulations and experiments”, V.A. Harmandaris, G. Floudas, K. Kremer,  Macromolecules,  44, 393-402, 2011.

3. “Quantitative Analysis on the Validity of a Coarse-Grained Model for Nonequilibrium Polymeric Liquids under Flow”, C. Baig, V.A. Harmandaris, , Macromolecules, 43, 3156-3160, 2011.

4. “Coarse-Grained polymer melts based on isolated atomistic chains: Simulation of polystyrene of different tacticities", D. Fritz, V.A. Harmandaris, K. Kremer, N. van der Vegt,  Macromolecules, 42, 7579-7588, 2009.

5. “Predicting polymer dynamics at multiple length and time scales”, V.A. Harmandaris, K. Kremer,  Soft Matter, 5, 3920-3926, 2009, [doi].

6. “Fluorescence correlation spectroscopy study of molecular probe diffusion in polymer melts”, T. Cherdhirankorn, V. Harmandaris,  A. Juhari, P. Voudouris, G. Fytas, K. Kremer, K. Koynov, Macromolecules,  42, 4858-4866, 2009. [doi] [pdf].

7. “Dynamics of polystyrene melts through hierarchical multiscale simulations”, V.A. Harmandaris, K. Kremer, Macromolecules, 42, 791-802, 2009. [doi] [pdf].

8. “Structural properties of atactic polystyrene of different thermal history obtained from multi-scale simulation”, T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, K. Kremer, M.A.J. Michels, Macromolecules, 42, 384-391, 2009. [doi] [pdf]

9. “Molecular simulation via connectivity-altering Monte Carlo and scale-jumping methods: Application to amorphous polystyrene”, T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, M.A.J. Michels, Macrom. Theory Simul. 17, 393-402, 2008. [doi] [pdf]

10. “Equilibration and deformation of amorphous polystyrene: Scale-jumping simulation approach”, T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, B. Vorselaars, M.A.J. Michels, Macrom. Theory Simul. 17, 290-300, 2008. [doi] [pdf]

11. “Molecular dynamics simulation of temperature and pressure effects on the intermediate length scale dynamics and zero shear rate viscosity of cis-1,4-polybutadiene: Rouse mode analysis and dynamic structure factor spectra”, G. Tsolou, V.A. Harmandaris, V.G. Mavrantzas, J. Non-Newt. Fl. Mech. 152, 184, 2008. [doi] [pdf]

12. “Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene”, V.A. Harmandaris, D. Reith, N.F.A. van der Vegt, K. Kremer, Macrom. Chem. and Phys. 208, 2109-2120, 2007. [doi] [pdf]

13. “Ethylbenzene diffusion in polystyrene: United atom atomistic/coarse grained simulations and experiments”, V.A. Harmandaris, N. Adhikari, N.F.A. van der Vegt, K. Kremer, B.A. Mann, R.Voelkel, C.C. Liew, H. Weiss, Macromolecules, 40, 7026-7035, 2007. [doi] [pdf]

14. “Mediated interactions between colloids adsorbed on a biological membrane”, B. Reynolds, G. Illya, V.A. Harmandaris, M.M. Müller, K. Kremer, M. Deserno,  Nature 447, 461-464, 2007.  Also in News and Views, Nature 447, 387, 2007. Also featured in the Virtual Journal of Biological Physics Research, June 1, 2007 issue. [doi] [pdf]

15. “Atomistic simulation of alkanethiol self-assembled monolayers on different metal surfaces via a quantum first-principles parameterization of the sulfur-metal interaction”, O. Alexiadis, V.A. Harmandaris, V. Mavrantzas, L. de la Sitte, J. Phys. Chem. C 111, 6380-6391, 2007. [doi] [pdf]

16. “A novel method for measuring the bending rigidity of model lipid membranes by simulating tethers”, V.A. Harmandaris, M. Deserno, J. Chem. Phys. 125, 204905, 2006. Also featured in the Virtual Journal of Biological Physics Research, December 1, 2006 issue. [doi] [pdf]

17. “Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations”, V.A. Harmandaris, N. Adhikari, N.F.A. van der Vegt, K. Kremer Macromolecules 39, 6708-6719, 0206. [doi] [pdf]

18. “Temperature and pressure effects on local structure and chain packing in cis-1,4-polybutadiene from detailed molecular dynamics simulations”, G. Tsolou, V.A. Harmandaris, V.G. Mavrantzas, Macrom. Theory Simul. 15, 381-393, 2006. [doi] [pdf]

19. “Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene”, G. Tsolou, V.A. Harmandaris, V.G. Mavrantzas, J. Chem. Phys., 124, 084906, 2006. [doi] [pdf]

20. “Rheological and structural studies of linear polyethylene melts under planar elongational flow using nonequilibrium molecular dynamics simulations”, C. Baig, B.J. Edwards, D.J. Keffer, H.D. Cochran, V.A. Harmandaris J. Chem. Phys., 124, 084902, 2006. [doi] [pdf]

21. “Self-consistent field study of compressible semiflexible melts adsorbed on a solid substrate and comparison with atomistic simulations”, K. Daoulas, D.N. Theodorou, V.A. Harmandaris, N.G. Karayiannis, V.G. Mavrantzas, Macromolecules, 38, 7134-7149, 2005. [doi] [pdf]

22. “Molecular dynamics simulation of a polymer melt/solid interface: Local dynamics and diffusion of a thin polyethylene melt film adsorbed on graphite”, V.A. Harmandaris, K. Daoulas, V.G. Mavrantzas, Macromolecules, 38, 5796-5809, 2005. [doi] [pdf]

23. “Detailed atomistic simulation of a polymer melt / solid interface: Structure, density and conformation of a thin polyethylene melt film adsorbed on graphite”, K. Daoulas, V.A. Harmandaris, V.G. Mavrantzas, Macromolecules, 38, 38, 5780-5795., 2005. [doi] [pdf]

24. “Dynamic crossover from Rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments”, V.A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, M. Kröger, J. Ramírez, H.C. Öttinger, D. Vlassopoulos, Macromolecules, 36, 1376-1387, 2003. [doi] [pdf]

25. “Atomistic molecular dynamics simulation of diffusion in binary n-alkane/polyethylene melts”, V.A. Harmandaris, D. Angelopoulou, V.G. Mavrantzas, D.N. Theodorou, J. Chem. Phys., 116, 7656-7665, 2002. [doi] [pdf]

26. “Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts”, V.A. Harmandaris, M. Doxastakis, V.G. Mavrantzas, D.N. Theodorou, J. Chem. Phys., 116, 436-446, 2002. [doi] [pdf]

27. “Atomistic molecular dynamics simulations of stress relaxation upon cessation of steady-state uniaxial elongational flow”, V.A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, Macromolecules, 33, 8062-8076, 2000. [doi] [pdf]

28.  “Atomistic molecular dynamics simulations of polydisperse linear polyethylene melts”, V.A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, Macromolecules, 31, 7934-7943, 1998. [doi] [pdf]

 

Publications Submitted or in Preparation

29. “Properties of benzene confined between two Au(111) surfaces using a combined density functional theory and classical molecular dynamics approach.”, K. Johnson, V.A. Harmandaris,, submitted.

30. “Studying multiphase membranes using numerical methods and simulations”, V.A. Harmandaris, M. Deserno, to be submitted.

 

Books and Chapter in Books   

1. “Atomistic Molecular Dynamics Simulations of Polymer Melt Viscoelasticity”, V.A. Harmandaris, Ph.D. Thesis, University of Patras, Patras, 2002. [pdf]

2. “Molecular Dynamics Simulations of Polymers”, V.A. Harmandaris, V.G. Mavrantzas, Chapter in Book “Simulation Methods for Polymers”, Edited by M.J. Kotelyanskii and D.N. Theodorou, Marcel Dekker, New York, 2004. [pdf]

3. “Atomistic Molecular Dynamics Simulation of Segmental Dynamics in Molten Polyethylene and Comparison with Experimental Data”, V.A. Harmandaris, V.G. Mavrantzas, Chapter in Book “Recent Research Topics and Developments in Chemical Physics: From Nanoscale to Macroscale”, Edited by A.F. Terzis and E. Paspalakis, Research Signpost, India, 2009. [pdf]

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