Mathematical and Computational Modeling of Complex Molecular Systems

Selected Publications

Publications in Refereed Journals

  1. A. F. Behbahani, S.M. Vaez Allaei, G.H. Motlagh, H. Eslami and V. Harmandaris, “Structure and dynamics of stereo‐regular poly(methyl‐methacrylate) melts through atomistic molecular dynamics simulations”, Soft Matter, 2018, 14, 1449‐1464. https://doi.org/10.1039/C7SM02008B
  2. A. Tsourtis, V. Harmandaris, D. Tsagkarogiannis, “Parameterization of Coarse‐grained Molecular Interactions through Potential of Mean Force Calculations and Cluster Expansions Techniques”, Entropy, 2017, 19, 395, doi:10.3390/e19080395.
  3. A. Rissanou, H. Papananou, V. Petrakis, M. Doxastakis, K. Andrikopoulos, G. Voyiatzis, K.Chrissopoulou, V. Harmandaris, S. Anastasiadis, “Structural and Conformational Properties of Poly(ethylene oxide)/Silica Nanocomposites: Effect of Confinement”, Macromolecules, 2017, 50, 6273‐6284; Doi:10.1021/acs.macromol.7b00811. http://dx.doi.org/10.1021/acs.macromol.7b00811
  4. M. Gulde, A. Rissanou, V. Harmandaris, M. Müller, S. Schäfer, C. Ropers “Structure and dynamics of monolayer polymer crystallites on graphene”, Nano Letters, 2016, 16, 6994–7000; doi:10.1021/acs.nanolett.6b03079, http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b03079
  5. E. Kalligiannaki, A. Chazirakis, A. Tsourtis, M. Katsoulakis, P. Plechac, V. Harmandaris, “Parametrizing coarse grained models for molecular systems at equilibrium”, Europ.Phys. J. Special Topics, 2016, 225, 1347–1372. doi: 10.1140/epjst/e2016‐60145‐x. http://link.springer.com/article/10.1140/epjst/e2016‐60145‐x
  6. V. Harmandaris, E. Kalligiannaki, M. Katsoulakis, P. Plechac, “Path‐space variational inference for non‐equilibrium coarse‐grained systems”, J. Comp. Phys., 2016, 314, 355–383. Doi:10.1016/j.jcp.2016.03.021 https://doi.org/10.1016/j.jcp.2016.03.021
  7. P. Bačová, A. Rissanou, V. Harmandaris, “Edge‐functionalized Graphene as a nanofiller: Molecular Dynamics Simulation Study”, Macromolecules, 2015, 48, 9024–9038, http://pubs.acs.org/doi/10.1021/acs.macromol.5b01782.
  8. E. Kalligiannaki, V. Harmandaris, M. Katsoulakis, P. Plechac “The geometry of generalized force matching and related information metrics in coarse‐graining of molecular systems”, J. Chem. Phys., 2015, 143, 084105. http://dx.doi.org/10.1063/1.4928857
  9. A. Tsourtis, Y. Pantazis, M. Katsoulakis, V. Harmandaris, “Parametric Sensitivity Analysis for Stochastic Molecular Systems using Information Theoretic Metrics”, J. Chem. Phys., 2015, 143, 014116. https://doi.org/10.1063/1.4922924
  10. A. Rissanou, V. Harmandaris, “Structural and Dynamical Properties of Polystyrene Thin Films”, Macromolecules, 2015, 48, 2761–2772. Doi:10.1021/ma502524e
  11. A. Rissanou, A. Power, V. Harmandaris, “Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations”, Polymers, 2015, 7, 390‐417; https://doi.org/10.3390/polym7030390
  12. H. J. Butt, H. Duran, W. Egger, F. Faupel, V. Harmandaris, S. Harms, K. Johnston, K.Kremer, Y. Lin, L. Lue, C. Ohrt, K. Raetzke, L. Ravelli, W. Steffen, and S. D. B. Vianna, “Interphase of a polymer at a solid interface”, Macromolecules, 2014, 47, 8459‐8465.6
  13. V. Harmandaris, “Quantitative study of equilibrium and non‐equilibrium polymer dynamics through systematic hierarchical coarse‐graining simulations”, Korea‐Aust.Rheol. J., 2014, 26, 15‐28. https://doi.org/10.1007/s13367-014-0003-7
  14. A. Rissanou, V. Harmandaris, “Dynamics of various polymer/graphene interfacial systems through atomistic molecular dynamics simulations”, Soft Matter, 2014, 10, 2876‐2888.
  15. K. Johnston, V. Harmandaris, “Hierarchical multiscale modeling of polymer−solid interfaces: Atomistic to coarse‐grained description and structural and conformational properties of polystyrene−gold systems”, Macromolecules, 2013, 46, 5741−5750.
  16. V. Harmandaris, M. Doxastakis “Molecular dynamics of polyisoprene/polystyrene oligomer blends: The role of self‐concentration and fluctuations on blend dynamics”, J.Chem. Phys., 2013, 139, 034904.
  17. A. Rissanou, V. Harmandaris, “A molecular dynamics study of polymer/graphene nanocomposites”, Macromolecular Symposia, 2013, 331‐332, 43–49.
  18. K. Johnston, V. Harmandaris, “Hierarchical simulations of hybrid polymer/solid materials”, Soft Matter, 2013, 9, 6696‐6710 (Review article, Themed Issue on Emerging Investigators).
  19. V. Harmandaris, G. Floudas, K. Kremer, “Dynamic heterogeneity in fully miscible blends of polystyrene with oligostyrene”, Phys. Rev. Let. 2013, 110, 165701.
  20. A. Rissanou, V. Harmandaris, “Structure and dynamics of poly(methylmethacrylate)/graphene systems through Atomistic molecular dynamics Simulations”, Journal of Nanoparticle Research 2013, 15, 1589.
  21. A. Rissanou, E. Georgilis, M. Kasotaskis, A. Mitraki, V.A. Harmandaris, “Effect of solvent on the self‐assembly of dialanine and diphenylalanine peptides”, J. Phys. Chem. B 2013, 117, 3962‐3975.
  22. K. Johnston, V. Harmandaris, “Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach”, Soft Matter, 2012, 8, 6320‐6332.
  23. K. Johnston, V. Harmandaris, “Properties of benzene confined between two Au(111) surfaces using a combined density functional theory and classical molecular dynamics approach”, J. Phys. Chem. C 2011, 115, 14707‐14717.
  24. D. Fritz, K. Koschke, V. Harmandaris, N.F.A. van der Vegt and K. Kremer, “Multiscale modeling of soft matter: scaling of dynamics”, Phys. Chem. Chem. Phys., 2011, 13, 10412‐10420.
  25. V. Harmandaris, G. Floudas, K. Kremer, “Temperature and pressure dependence of polystyrene dynamics through molecular dynamics simulations and experiments”, Macromolecules 2011, 44, 393‐402.
  26. C. Baig, V. Harmandaris “Quantitative Analysis on the Validity of a Coarse‐Grained Model for Nonequilibrium Polymeric Liquids under Flow”, Macromolecules, 2010, 43, 3156‐3160.
  27. D. Fritz, V. Harmandaris, K. Kremer, N. van der Vegt, “Coarse‐Grained polymer melts based on isolated atomistic chains: Simulation of polystyrene of different tacticities, Macromolecules, 2009, 42, 7579‐7588.
  28. V. Harmandaris, K. Kremer, “Predicting polymer dynamics at multiple length and time scales”, Soft Matter, 2009, 5, 3920‐3926.
  29. T. Cherdhirankorn, V. Harmandaris, A. Juhari, P. Voudouris, G. Fytas, K. Kremer, K.Koynov, “Fluorescence correlation spectroscopy study of molecular probe diffusion in polymer melts”, Macromolecules 2009, 42, 4858‐4866.
  30. V. Harmandaris, K. Kremer, “Dynamics of polystyrene melts through hierarchical multiscale simulations”, Macromolecules 2009, 42, 791‐802.
  31. T. Mulder, V. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, K. Kremer, M.A.J. Michels, “Structural properties of atactic polystyrene of different thermal history obtained from a multi‐scale simulation”, Macromolecules 2009, 42, 384‐391.
  32. T. Mulder, V. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, M.A.J. Michels, “Molecular simulation via connectivity‐altering Monte Carlo and Scale‐jumping methods: Application to amorphous polystyrene”, Macrom. Theory Simul. 2008, 17, 393‐402.
  33. T. Mulder, V. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, B. Vorselaars, M.A.J. Michels, “Equilibration and deformation of amorphous polystyrene: Scale‐jumping simulation approach”, Macrom. Theory Simul. 2008, 17, 290‐300.
  34. G. Tsolou, V. Harmandaris, V.G. Mavrantzas, “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”, J. Non‐Newt. Fl. Mech. 2008, 152, 184.
  35. V. Harmandaris, D. Reith, N.F.A. van der Vegt, K. Kremer, “Comparison between coarsegraining models for polymer systems: Two mapping schemes for polystyrene”, Macrom. Chem. and Phys. 2007, 208, 2109.
  36. V. Harmandaris, N. Adhikari, N.F.A. van der Vegt, K. Kremer, B. Mann, R.Voelkel, C.C.Liew, H. Weiss, “Ethylbenzene diffusion in polystyrene: United atom atomistic/coarse grained simulations and experiments”, Macromolecules, 2007, 40, 7026.
  37. B. Reynolds, G. Illya, V. Harmandaris, M.M. Müller, K. Kremer, M. Deserno, “Mediated interactions between colloids adsorbed on a biological membrane”, Nature 2007, 447,461. Also in News and Views, Nature 2007,447, 387. Also featured in the Virtual Journal of Biological Physics Research, June 1, 2007 issue.
  38. O. Alexiadis, V. Harmandaris, V. Mavrantzas, L. de la Sitte, “Atomistic simulation of alkanethiol self‐assembled monolayers on different metal surfaces via a quantum firstprinciples parameterization of the sulfur‐metal interaction”, J. Phys. Chem. C 2007, 111,6380.
  39. V. Harmandaris, M. Deserno, “A novel method for measuring the bending rigidity of model lipid membranes by simulating tethers”, J. Chem. Phys. 2006, 125, 204905. Also 8 featured in the Virtual Journal of Biological Physics Research, December 1, 2006 issue.
  40. V. Harmandaris, N. Adhikari, N.F.A. van der Vegt, K. Kremer “Hierarchical modeling of polystyrene: From atomistic to coarse‐grained simulations”, Macromolecules 2006, 39, 6708.
  41. G. Tsolou, V. Harmandaris, V.G. Mavrantzas, “Temperature and pressure effects on local structure and chain packing in cis‐1,4‐polybutadiene from detailed molecular dynamics simulations”, Macrom. Theory Simul. 2006, 15, 381.
  42. G. Tsolou, V. Harmandaris, V.G. Mavrantzas, “Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis‐1,4‐polybutadiene”, J. Chem. Phys., 2006, 124, 084906.
  43. C. Baig, B.J. Edwards, D.J. Keffer, H.D. Cochran, V. Harmandaris “Rheological and structural studies of linear polyethylene melts under planar elongational flow using nonequilibrium molecular dynamics simulations”, J. Chem. Phys., 2006, 124, 084902.
  44. K. Daoulas, D.N. Theodorou, V. Harmandaris, N.G. Karayiannis, V.G. Mavrantzas, “Selfconsistent field study of compressible semiflexible melts adsorbed on a solid substrate and comparison with atomistic simulations”, Macromolecules, 2005, 38, 7134‐7149.
  45. V. Harmandaris, K. Daoulas, V.G. Mavrantzas, “Molecular dynamics simulation of a polymer melt/solid interface: Local dynamics and chain mobility in a thin film of polyethylene melt adsorbed on graphite”, Macromolecules, 2005, 38, 5796‐5809.
  46. K. Daoulas, V. Harmandaris, V.G. Mavrantzas, “Detailed atomistic simulation of a polymer melt / solid interface: Structure, density and conformation of a thin polyethylene melt film adsorbed on graphite”, Macromolecules, 2005, 38, 5780‐5795.
  47. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, M. Kröger, J. Ramírez, H.C. Öttinger, D. Vlassopoulos, “Dynamic crossover from Rouse to entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments”, Macromolecules, 2003, 36, 1376‐1387.
  48. V. Harmandaris, D. Angelopoulou, V.G. Mavrantzas, D.N. Theodorou, “Atomistic molecular dynamics simulation of diffusion in binary n‐alkane/polyethylene melts”, J.Chem. Phys., 2002, 116, 7656‐7665.
  49. V. Harmandaris, M. Doxastakis, V.G. Mavrantzas, D.N. Theodorou, “Detailed molecular dynamics simulation of the self‐diffusion of n‐alkane and cis‐1,4 polyisoprene oligomer melts”, J. Chem. Phys., 2002, 116, 436‐446.
  50. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Atomistic molecular dynamics simulations of stress relaxation upon cessation of steady‐state uniaxial elongational flow”, Macromolecules, 2000, 33, 8062‐8076.
  51. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Atomistic molecular dynamics simulations of polydisperse linear polyethylene melts”, Macromolecules, 1998, 31, 7934‐7943.

Publications in Conference Proceedings

  1. Kalligiannaki, V. Harmandaris, M. Katsoulakis, P. Plechac “From Atomistic to Systematic Coarse‐graining of Molecular Systems”, Proceedings, 2nd ECCOMAS, Thematic Conference on International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP), Rhodes, Greece, June 15‐17, 2017.
  2. A. Rissanou, A. Power, P. Bačová, V. Harmandaris, “Atomistic Molecular Dynamics Simulations of Polymer/Graphene Nanostructured Systems”, Materials Today:Proceedings, 11th Panhellenic Scientific Chemical Engineering International Conference, Salonica, Greece, May 25‐27, 2017.
  3. A. Tsourtis, E. Kalligiannaki, V. Harmandaris, “Parametrizing coarse grained models for molecular systems at equilibrium”, Proceedings, 11th Hellenic Polymer Society International Conference, Heraklion, Greece, November 03‐05, 2016.
  4. P. Bačová, A. Rissanou, V. Harmandaris, “Graphene based Polymer Nanostructured Materials through Molecular Simulations”, Proceedings, 11th Hellenic Polymer Society International Conference, Heraklion, Greece, November 03‐05, 2016.
  5. A. Rissanou, P. Bačová, V. Harmandaris, “Properties of Nanographene in Polymer Nanocomposites through All‐atom Simulations”, Proceedings, 11th Hellenic Polymer Society International Conference, Heraklion, Greece, November 03‐05, 2016.
  6. V. Petrakis, A. Rissanou, V. Harmandaris, H. Papananou, K. Chrissopoulou, S.Anastasiadis, “Structural and Conformational Properties of Poly‐(ethylene oxide)/Silica Nanocomposites through Simulations and Experiments”, Proceedings, 11th Hellenic Polymer Society International Conference, Heraklion, Greece, November 03‐05, 2016.
  7. A. Power, V. Harmandaris “Detailed Atomistic Molecular Dynamics Simulations of Hybrid Polymer /Core‐Shell Nanoparticle Systems”, Proceedings, 11th Hellenic Polymer Society International Conference, Heraklion, Greece, November 03‐05, 2016.
  8. A. Rissanou, P. Bačová, V. Harmandaris, “Atomistic Simulation of Graphene‐Based Polymer Nanocompositess”, Proceedings, 8th International Conference Times of Polymers and Conferences (TOP), Ischia, Italy, June 19‐23, 2016.
  9. E. Kalligiannaki, V. Harmandaris, M. Katsoulakis, P. Plechac “Coarse‐graining Nonequilibrium systems and path space information theory”, Proceedings, European Community on Computational Methods in Applied Sciences (ECCOMAS) Congress 2016, Crete, Greece, June 5‐10, 2016.
  10. V. Harmandaris, “From Atomistic to Systematic Coarse‐Grained Models for Molecular Systems”, Proceedings, SIAM Conference on Mathematical Aspects of Materials Science MS: Numerical Methods in Multiscale Materials Modelling, Philadelphia, 07‐12th May, 2016.
  11. P. Bačová, A. Rissanou, V. Harmandaris, “Study of functionalized‐graphene based polymer nanocomposites through atomistic simulations”, Proceedings, 20th International Conference on Composite Materials, Copenhagen, 19‐24th July, 2015.
  12. A. Rissanou, P. Bačová, V. Harmandaris, “Study of the dynamics of polymer/graphene nanocomposites through detailed atomistic simulations”, Proceedings, 8th GRACM International Congress on Computational Mechanics, Volos, 12‐15 July 2015.
  13. E. Kalligiannaki, V. Harmandaris, M. Katsoulakis, P. Plechac “Optimizing Coarse‐grained Models for Equilibrium and Non‐equilibrium Molecular Systems: Force matching and Dynamical Force Matching”, Proceedings, 7th International Workshop on non‐Equilibrium Thermodynamics and Complex Fluids (IWNET 2015), Hilvarenbeek, Netherlands, July 5‐10, 2015.
  14. V. Harmandaris, A. Rissanou, P. Bačová, “Dynamics of Graphene based Polymer Nanocomposites through Molecular Simulations”, Proceedings, Rheology Symposium in honor of Prof. Roger I. Tanner, Samos, 29 June – 02 July 2015.
  15. A. Rissanou, P. Bačová, V. Harmandaris, “Study of the Dynamics of Hybrid Polymer/Graphene Systems through All‐atom Molecular Dynamics Simulations”, Proceedings, 10th Panhellenic Scientific Chemical Engineering Conference, Patras, Greece, June 4‐6, 2015.
  16. A.J. Power, V. Harmandaris, “Structure and Dynamics of Hybrid Polymer/Gold Nanoparticle Systems through Atomistic Molecular Dynamics Simulations”, Proceedings, 10th Panhellenic Scientific Chemical Engineering Conference, Patras, Greece, June 4‐6, 2015.
  17. P. Bačová, A. Rissanou, V. Harmandaris, “Detailed Molecular Simulations of Functionalized Graphene Based Polymer Nanocomposites”, Proceedings, American Physical Society, APS March Meeting, San Antonio, USA, March 02‐06, 2015.
  18. A. Rissanou, V. Harmandaris, “Study of Polymer/Graphene Nanocomposites through Atomistic Molecular Dynamics Simulations”, Proceedings, American Physical Society, APS March Meeting, San Antonio, USA, March 02‐06, 2015.
  19. M. Doxastakis, V. Harmandaris, “Dynamic Heterogeneity in Fully Miscible Polymer Blends through Molecular Simulations”, Proceedings, 10th Hellenic Polymer Society Conference, Patras, Greece, December 04‐06, 2014.
  20. A.J. Power, V. Harmandaris “Properties of polymer/gold nanocomposites through atomistic molecular dynamics simulations”, Proceedings, 10th Hellenic Polymer Society Conference, Patras, Greece, December 04‐06, 2014.
  21. V.S. Petrakis, A.N. Rissanou, V. Harmandaris, K. Chrisopoulou, S. Anastasiadis “Atomistic molecular dynamics simulation study of a hybrid poly (ethylene oxide) / silica nanoparticle system”, Proceedings, 10th Hellenic Polymer Society Conference, Patras, Greece, December 04‐06, 2014.
  22. A. Rissanou, V. Harmandaris, “A Molecular Dynamics Study of Graphene based Polymer Nanocomposites”, Proceedings, 16th European Conference on Composite Materials, ECCM, Seville, Spain, June 21‐27, 2014.
  23. V. Harmandaris, K. Johnston “Hierarchical Modeling of Polymer/Solid Interfaces: From Ab‐initio Calculations to Atomistic up to Coarse‐grained Simulations”, Proceedings, American Physical Society, APS March Meeting, Denver, Colorado, USA, March 03‐07, 2014.
  24. V. Harmandaris, “Modeling of hybrid polymer/solid interfacial systems”, Proceedings, 246th ACS National Meeting & Exposition, Indianapolis, USA, September 08‐12, 2013.
  25. V. Harmandaris, “Hierarchical Multi‐scale Simulations of Polymer/Metal Interfaces”, Proceedings, 7th International Discussion Meeting on Relaxations in Complex Systems, Barcelona, Spain, July 21‐27, 2013.
  26. A. Rissanou, V. Harmandaris, “Properties of polystyrene/graphene systems through detailed atomistic simulations”, Proceedings, GrapHEL, A European Conference/Workshop on the Synthesis, Characterization and Applications of Graphene, Mykonos, Greece, September 27‐30, 2012.
  27. V. Harmandaris, C. Baig “Hierarchical modeling of polymers under non‐equilibrium conditions: from atomistic to coarse‐grained models”, Proceedings, XVIth International Congress on Rheology, Lisbon, Portugal, August 5‐10, 2012.
  28. V. Harmandaris, “Hierarchical modeling of polymer/solid interfacial systems: From abinitio, to atomistic up to coarse‐grained simulations”, Proceedings, XI International Conference on Nanostructured Materials, Rhodes, Greece, August, 26‐31, 2012.
  29. K. Johnston, K. Kremer, V. Harmandaris, “Confined polystyrene films between gold surfaces”, Proceedings, American Physical Society, APS March Meeting, Boston, Massachusetts, USA, February 27‐March 2, 2012.
  30. V. Harmandaris, “Multi‐scale simulations of fluid/solid hybrid composite systems”, Proceedings, 18th International Conference on composite materials, Busan, Jeju Island, Korea, August, 20‐26, 2011.
  31. V. Harmandaris, “Structure and dynamics of non‐equilibrium polymer melts through hierarchical multi‐scale dynamic simulations”, Proceedings, 6th Hellenic Society Rheology 2011, Athens, Greece, July 27‐30, 2011.
  32. V. Harmandaris, “A novel method for measuring the bending and the Gaussian rigidity of multi‐component membranes by simulating tethers”, Proceedings, International Soft Matter Conference 2010, ISMC, Granada, Spain, July 04‐08, 2010.
  33. V. Harmandaris, “Multiscale modeling of polymers under equilibrium and nonequilibrium conditions: from atomistic to coarse‐grained models”, Proceedings, International Soft Matter Conference 2010, ISMC, Granada, Spain, July 04‐08, 2010.
  34. V. Harmandaris and K. Kremer, “Polymer/Solid Interfaces Through Multi‐scale Simulations”, Proceedings, 17th Conference on Composite Materials, ICCM, Edinburgh, Scotland, July 27‐31, 2009.
  35. Won Bo Lee, V. Harmandaris, D. Fritz, K. Kremer, “Dynamics of polystyrene (PS) melts: multi‐scale molecular dynamic approach”, Proceedings, American Physical Society, APS March Meeting, Pittsburgh, Pennsylvania, USA, March 16‐20, 2009.
  36. V. Harmandaris and K. Kremer, “Dynamics of entangled polystyrene through hierarchical multi‐scale simulations”, Proceedings, 7th Hellenic Polymer Conference, Ioannina, Greece, September 28‐Octomber 01, 2008.
  37. V. Harmandaris and K. Kremer, “Structure and Dynamics of Polymers Through Hierarchical Dynamic Simulations”, Proceedings, XXIV Panhellenic Conference on Solid State Physics and Materials Science, Heraklion, Greece, September 21‐24, 2008.
  38. N. van der Vegt, V. Harmandaris, B. Hess, K. Kremer, T.A. Ozal, C. Peter, “Multiscale simulations of polymer permeation”, Proceedings, AIChE Summer Meeting, New Orleans, April 6‐10, 2008.
  39. D. Fritz, V. Harmandaris, D. Reith, N.F.A. van der Vegt, K. Kremer “Structure and dynamics of coarse grained polystyrene melts”, Proceedings, German Physical Society (DPG), Berlin, Germany, February 25‐29, 2008.
  40. B. Reynolds, G. Illya, V. Harmandaris, M.M. Müller, K. Kremer, M. Deserno, “Mediated interactions between colloids adsorbed on a biological membrane”, Proceedings, Biophysical Society Annual Meeting, Long Beach, California, February 2‐6, 2008.
  41. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Atomistic Molecular Dynamics Simulation of the Self‐Diffusion of n‐Alkane Melts and of Binary n‐alkane Blends”, Proceedings, AIChE Annual Meeting, San Francisco, November 16‐21, 2003.
  42. D. Reith, V. Harmandaris, N.F.A. van der Vegt, K. Kremer “Hierarchical modeling of PS: from atomistic to coarse‐grained simulations”, Proceedings, AIChE Annual Meeting, Salt Lake City, November 4‐9, 2007.
  43. D. Reith, V. Harmandaris, N.F.A. van der Vegt, K. Kremer “Structural and dynamical properties of Polystyrene determined by coarse‐graining MD simulations”, Proceedings, SOCOBIM, Terrasini, Italy, July 15‐19, 2007.
  44. V. Harmandaris “Coarse graining simulations of polymers: II) Dynamics and biological applications”, Proceedings, Workshop on Mathematical and Computational Methods for Accelerated Molecular, Stochastic and Hybrid Simulation, Heraklion, Creta, Greece, June 25‐27, 2007.
  45. V. Harmandaris “Coarse graining simulations of polymers: I) Methods and applications”, Proceedings, Workshop on Mathematical and Computational Methods for Accelerated Molecular, Stochastic and Hybrid Simulation, Heraklion, Creta, Greece, June 25‐27, 2007.
  46. V. Harmandaris, M. Deserno, “Studying the Curvature Elasticity of biomembranes through numerical simulations”, Proceedings, German Physical Society (DPG), Dresden, Germany, March 27 – 31, 2007.
  47. V. Harmandaris, M. Deserno. “A novel method for measuring the bending rigidity of model lipid membranes by simulating tethers”, Proceedings, 4th International Workshop on non‐Equilibrium Thermodynamics and Complex Fluids, Rhodes, Greece, September 3‐17, 2006.
  48. V. Harmandaris, N.F.A. van der Vegt, K. Kremer “Hierarchical modeling of PS: From atomistic to coarse‐grained simulations”, Proceedings, 4th International Workshop on non‐Equilibrium Thermodynamics and Complex Fluids, Rhodes, Greece, September 3‐7, 2006.
  49. V. Harmandaris, M. Deserno, “Studying the curvature elasticity of biomembranes through numerical simulations”, Proceedings, German Physical Society (DPG), Dresden, Germany, March 27 – 31, 2006.
  50. V. Harmandaris, “Polymer dynamics at interfaces: What atomistic simulations can tell us”, Proceedings, Jülich Soft Matter Days 2005, Bonn, Germany, November 01 – 04, 2005.
  51. V. Harmandaris, K. Daoulas, V.G. Mavrantzas, “Dynamics of thin polymer melt films near at a solid attractive surface through atomistic molecular dynamics simulations”, Proceedings, European Polymer Congress 2005, Moscow, Russia, June 26 – July 1, 2005.
  52. V. Harmandaris, K. Daoulas, V.G. Mavrantzas, “Atomistic simulation of the structure and dynamics of the polyethylene/graphite interface”, Proceedings, 3rd International Conference for Computational Modeling and Simulation of Materials (CIMTEC), Acireale, Italy, May 30 – June 4, 2004.
  53. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Molecular dynamics simulation of the viscoelastic properties of long polymer melts: From Rouse to reptation theory”, Proceedings, AIChE Annual Meeting, San Francisco, November 16‐21, 2003.
  54. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Molecular dynamics simulation of the viscoelastic properties of linear polymer melts”, Proceedings, Polymer Processing Society (PPS), Athens, September 14‐17, 2003.
  55. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Prediction of the viscoelastic properties of polymer from detailed molecular dynamics simulations and comparison against rheological measurements”, Proceedings, 3rd Chemical Engineering Conference for Collaborative Research in Eastern Mediterranean (EMCC‐3), Thessaloniki, Greece, May 13‐15, 2003.
  56. K. Daoulas, V.G. Mavrantzas, V. Harmandaris, A. Foteinopoulou, D.N. Theodorou, “Atomistic Monte Carlo simulations and SCF calculations of polymers at interfaces”, Proceedings, 4th GRACM Congress on Computational Mechanics, Patras, Greece, June 27‐29, 2002.
  57. V.G. Mavrantzas, V. Harmandaris, D.N. Theodorou, “Hierarchical modeling of the viscoelasticity of linear polymer melts”, Proceedings, 4th GRACM Congress on Computational Mechanics, Patras, Greece, June 27‐29, 2002.
  58. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Prediction of the viscoelastic properties of high‐molecular weight polymer melts through molecular dynamics atomistic simulations”, Proceedings, 3rd Panhellenic Chemical Engineers’ Conference, Athens, Greece, May 31‐June 02, 2001.
  59. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Rheological properties of polymer melts from molecular constitution”, Proceedings, AIChE Annual Meeting, Los Angeles, November 13‐17, 2000.
  60. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Prediction of the linear viscoelastic properties of long‐chain polyethylene melts from detailed atomistic simulations on uniaxially stretched melt configurations”, Proceedings, XIII International Congress on Rheology, Cambridge, UK, August 20‐25, 2000”.
  61. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Atomistic modeling of viscoelastic Properties: Simulation of stress relaxation upon cessation of steady‐state elongational flow”, Proceedings, International George Papatheodorou Symposium, Patras, Greece, September 16‐18, 1999.
  62. V. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, “Atomistic simulation of the stress relaxation experiment after cessation of steady‐state uniaxial elongation”, Proceedings, 2nd Panhellenic Chemical Engineers’ Conference, Salonica, Greece, May 27‐29, 1999.
  63. V.G. Mavrantzas, V. Harmandaris, D.N. Theodorou, “Atomistic simulation of the viscoelasticity of linear polyethylene melts”, Proceedings, 1st Hellenic Society of Rheology Meeting, Heraklion, Greece, August 29‐September 2, 1998.
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