University of Crete
Department of Materials Science and Technology
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2014 Research Publications

Polymer and Colloid Science

  1. Cordova-Mateo E, Bertran O, Zhang BZ, Vlassopoulos D, Pasquino R, Schluter AD, Kroger M and Aleman C, Interactions in dendronized polymers: intramolecular dominates intermolecular, SOFT MATTER 10 (7), 1032-1044 (2014).
  2. Narita A, Feng XL, Hernandez Y, Jensen SA, Bonn M, Yang HF, Verzhbitskiy IA, Casiraghi C, Hansen MR, Koch AHR, Fytas G, Ivasenko O, Li B, Mali KS, Balandina T, Mahesh S, De Feyter S and Mullen K, Synthesis of structurally well-defined and liquid-phase-processable graphene nanoribbons, NATURE CHEMISTRY 6 (2), 126-132 (2014).
  3. Wunderlich K, Larsen A, Marakis J, Fytas G, Klapper M and Mullen K, Controlled Hydrogel Fiber Formation: The Unique Case of Hexaphenylbenzene-Poly(ethylene glycol) Amphiphiles, SMALL 10 (10), 1914-1919 (2014).
  4. Bacova P, Lentzakis H, Read DJ, Moreno AJ, Vlassopoulos D and Das C, Branch-Point Motion in Architecturally Complex Polymers: Estimation of Hopping Parameters from Computer Simulations and Experiments, MACROMOLECULES 47 (10), 3362-3377 (2014).
  5. van Ruymbeke E, Lee H, Chang T, Nikopoulou A, Hadjichristidis N, Snijkers F and Vlassopoulos D, Molecular rheology of branched polymers: decoding and exploring the role of architectural dispersity through a synergy of anionic synthesis, interaction chromatography, rheometry and modeling, SOFT MATTER 10 (27), 4762-4777 (2014).
  6. Koch AHR, Leveque G, Harms S, Jaskiewicz K, Bernhardt M, Henkel A, Sonnichsen C, Landfester K and Fytas G, Surface Asymmetry of Coated Spherical Nanoparticles, NANO LETTERS 14 (7), 4138-4144 (2014).
  7. Vagias A, Kosovan P, Koynov K, Holm C, Butt HJ and Fytas G, Dynamics in Stimuli-Responsive Poly(N-isopropylacrylamide) Hydrogel Layers As Revealed by Fluorescence Correlation Spectroscopy, MACROMOLECULES 47 (15), 5303-5312 (2014).
  8. Snijkers F, Cho HY, Nese A, Matyjaszewski K, Pyckhout-Hintzen W and Vlassopoulos D, Effects of Core Microstructure on Structure and Dynamics of Star Polymer Melts: From Polymeric to Colloidal Response, MACROMOLECULES 47 (15), 5347-5356 (2014).
  9. Zhao D, Schneider D, Fytas G and Kumar SK, Controlling the Thermomechanical Behavior of Nanoparticle/Polymer Films, ACS NANO 8 (8), 8163-8173 (2014).
  10. Petekidis G, Rheology of colloidal gels, JOURNAL OF RHEOLOGY 58 (5), 1085-1087 (2014).
  11. Laurati M, Egelhaaf SU and Petekidis G, Plastic rearrangements in colloidal gels investigated by LAOS and LS-Echo, JOURNAL OF RHEOLOGY 58 (5), 1395-1417 (2014).
  12. Truzzolillo D, Vlassopoulos D, Munam A and Gauthier M, Depletion gels from dense soft colloids: Rheology and thermoreversible melting, JOURNAL OF RHEOLOGY 58 (5), 1441-1462 (2014).
  13. Fitzgerald BW, Lentzakis H, Sakellariou G, Vlassopoulos D and Briels WJ, A computational and experimental study of the linear and nonlinear response of a star polymer melt with a moderate number of unentangled arms, JOURNAL OF CHEMICAL PHYSICS 141 (11), 114907 (2014).
  14. Schluter AD, Halperin A, Kroger M, Vlassopoulos D, Wegner G and Zhang BZ, Dendronized Polymers: Molecular Objects between Conventional Linear Polymers and Colloidal Particles, ACS MACRO LETTERS 3 (10), 991-998 (2014).
  15. Yeganeh JK, Goharpey F, Moghimi E, Petekidis G and Foudazi R, Controlling the kinetics of viscoelastic phase separation through self-assembly of spherical nanoparticles or block copolymers, SOFT MATTER 10 (46), 9270-9280 (2014).
  16. Lentzakis H, Das C, Vlassopoulos D and Read DJ, Pom-pom-like constitutive equations for comb polymers, JOURNAL OF RHEOLOGY 58 (6), 1855-1875 (2014).
  17. Snijkers F and Vlassopoulos D, Appraisal of the Cox-Merz rule for well-characterized entangled linear and branched polymers, RHEOLOGICA ACTA 53 (12), 935-946 (2014).
  18. Vlassopoulos D and Cloitre M, Tunable rheology of dense soft deformable colloids, CURRENT OPINION IN COLLOID & INTERFACE SCIENCE 19 (6), 561-574 (2014).
  19. Beltramo PJ, Schneider D, Fytas G and Furst EM, Anisotropic Hypersonic Phonon Propagation in Films of Aligned Ellipsoids, PHYSICAL REVIEW LETTERS 113 (20), 205503 (2014).

Materials Chemistry

  1. Skliri E, Lykakis IN and Armatas GS, Heteropolytungstic acids incorporated in an ordered mesoporous zirconia framework as efficient oxidation catalysts, RSC ADVANCES 4 (16), 8402-8409 (2014).
  2. Papaefstathiou GS, Subrahmanyam KS, Armatas GS, Malliakas CD, Kanatzidis MG and Manos MJ, A unique microporous copper trimesate selenite with high selectivity for CO2, CRYSTENGCOMM 16 (17), 3483-3486 (2014).
  3. Chatzinikolaidou M, Kaliva M, Batsali A, Pontikoglou C and Vamvakaki M, Wharton's Jelly Mesenchymal Stem Cell Response on Chitosan-graft-poly (epsilon -caprolactone) Copolymer for Myocardium Tissue Engineering, CURRENT PHARMACEUTICAL DESIGN 20 (12), 2030-2039 (2014).
  4. Pasparakis G, Manouras T, Vamvakaki M and Argitis P, Harnessing photochemical internalization with dual degradable nanoparticles for combinatorial photo-chemotherapy, NATURE COMMUNICATIONS 5 3623 (2014).
  5. Chatzinikolaidou M, Rekstyte S, Vamvakaki M, Pontikoglou C, Papadaki H and Farsari M, Affecting the homing of bone marrow mesenchymal stem cells by varying the scaffold size, JOURNAL OF TISSUE ENGINEERING AND REGENERATIVE MEDICINE 8 265-266 (2014).
  6. Kornarakis I, Lykakis IN, Vordos N and Armatas GS, Efficient visible-light photocatalytic activity by band alignment in mesoporous ternary polyoxometalate-Ag2S-CdS semiconductors, NANOSCALE 6 (15), 8694-8703 (2014).
  7. Skliri E, Lykakis IN and Armatas GS, Ordered mesoporous V2O5/WO3 composite catalysts for efficient oxidation of aryl alcohols, RSC ADVANCES 4 (86), 46170-46178 (2014).
  8. Fountoulaki S, Daikopoulou V, Gkizis PL, Tamiolakis I, Armatas GS and Lykakis IN, Mechanistic Studies of the Reduction of Nitroarenes by NaBH4 or Hydrosilanes Catalyzed by Supported Gold Nanoparticles, ACS CATALYSIS 4 (10), 3504-3511 (2014).
  9. Anastasiadis SH, Frysali MA, Papoutsakis L, Kaliva M and Vamvakaki M, Immobilization of polymer microgels containing metal nanocatalysts onto inorganic surfaces, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248 - (2014).

Optoelectronics

  1. Papazoglou DG, Abdollahpour D and Tzortzakis S, Ultrafast electron and material dynamics following femtosecond filamentation induced excitation of transparent solids, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 114 (1), 161-168 (2014).
  2. Zervos M, Viskadourakis Z, Athanasopoulos G, Flores R, Conde O and Giapintzakis J, Current transport and thermoelectric properties of very high power factor Fe3O4/SiO2/p-type Si(001) devices, JOURNAL OF APPLIED PHYSICS 115 (3), 033709 (2014).
  3. Kalevich VK, Afanasiev MM, Lukoshkin VA, Kavokin KV, Tsintzos SI, Savvidis PG and Kavokin AV, Ring-shaped polariton lasing in pillar microcavities, JOURNAL OF APPLIED PHYSICS 115 (9), 094304 (2014).
  4. De Giorgi M, Ballarini D, Cazzato P, Deligeorgis G, Tsintzos SI, Hatzopoulos Z, Savvidis PG, Gigli G, Laussy FP and Sanvitto D, Relaxation Oscillations in the Formation of a Polariton Condensate, PHYSICAL REVIEW LETTERS 112 (11), 113602 (2014).
  5. Jayaprakash R, Kalaitzakis FG, Kayambaki M, Tsagaraki K, Monroy E and Pelekanos NT, Ultra-smooth GaN membranes by photo-electrochemical etching for photonic applications, JOURNAL OF MATERIALS SCIENCE 49 (11), 4018-4024 (2014).
  6. Gorodetsky A, Koulouklidis AD, Massaouti M and Tzortzakis S, Physics of the conical broadband terahertz emission from two-color laser-induced plasma filaments, PHYSICAL REVIEW A 89 (3), 033838 (2014).
  7. Massaouti M and Tzortzakis S, Controlling Laser Filamentation Induced Strong THz Fields, CHINESE JOURNAL OF PHYSICS 52 (1), 490-503 (2014).
  8. Dreismann A, Cristofolini P, Balili R, Christmann G, Pinsker F, Berloff NG, Hatzopoulos Z, Savvidis PG and Baumberg JJ, Coupled counterrotating polariton condensates in optically defined annular potentials, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 111 (24), 8770-8775 (2014).
  9. Davelou D, Kopidakis G, Kioseoglou G and Remediakis IN, MoS2 nanostructures: Semiconductors with metallic edges, SOLID STATE COMMUNICATIONS 192 42-46 (2014).
  10. Coles DM, Somaschi N, Michetti P, Clark C, Lagoudakis PG, Savvidis PG and Lidzey DG, Polariton-mediated energy transfer between organic dyes in a strongly coupled optical microcavity, NATURE MATERIALS 13 (7), 712-719 (2014).
  11. Anton C, Liew TCH, Sarkar D, Martin MD, Hatzopoulos Z, Eldridge PS, Savvidis PG and Vina L, Operation speed of polariton condensate switches gated by excitons, PHYSICAL REVIEW B 89 (23), 235312 (2014).
  12. Savvidis PG, OPTOELECTRONICS: A practical polariton laser, NATURE PHOTONICS 8 (8), 588-589 (2014).
  13. Kasotakis E, Kostopoulou A, Spuch-Calvar M, Androulidaki M, Pelekanos NT, Kanaras AG, Lappas A and Mitraki A, Assembly of quantum dots on peptide nanostructures and their spectroscopic properties, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 116 (3), 977-985 (2014).
  14. Panagiotopoulos P, Papazoglou DG, Couairon A and Tzortzakis S, Controlling high-power autofocusing waves with periodic lattices, OPTICS LETTERS 39 (16), 4958-4961 (2014).
  15. Paradisanos I, Kymakis E, Fotakis C, Kioseoglou G and Stratakis E, Intense femtosecond photoexcitation of bulk and monolayer MoS2, APPLIED PHYSICS LETTERS 105 (4), 041108 (2014).
  16. Anton C, Tosi G, Martin MD, Hatzopoulos Z, Konstantinidis G, Eldridge PS, Savvidis PG, Tejedor C and Vina L, Quantum coherence in momentum space of light-matter condensates, PHYSICAL REVIEW B 90 (8), 081407 (2014).
  17. Anton C, Solnyshkov D, Tosi G, Martin MD, Hatzopoulos Z, Deligeorgis G, Savvidis PG, Malpuech G and Vina L, Ignition and formation dynamics of a polariton condensate on a semiconductor microcavity pillar, PHYSICAL REVIEW B 90 (15), 155311 (2014).
  18. Christmann G, Tosi G, Berloff NG, Tsotsis P, Eldridge PS, Hatzopoulos Z, Savvidis PG and Baumberg JJ, Oscillatory solitons and time-resolved phase locking of two polariton condensates, NEW JOURNAL OF PHYSICS 16 103039 (2014).
  19. Tsotsis P, Tsintzos SI, Christmann G, Lagoudakis PG, Kyriienko O, Shelykh IA, Baumberg JJ, Kavokin AV, Hatzopoulos Z, Eldridge PS and Savvidis PG, Tuning the Energy of a Polariton Condensate via Bias-Controlled Rabi Splitting, PHYSICAL REVIEW APPLIED 2 (1), 014002 (2014).
  20. Jayaprakash R, Ajagunna D, Germanis S, Androulidaki M, Tsagaraki K, Georgakilas A and Pelekanos NT, Extraction of absorption coefficients from as-grown GaN nanowires on opaque substrates using all-optical method, OPTICS EXPRESS 22 (16), 19555-19566 (2014).

Magnetic Materials

  1. Lyberatos A, Weller D and Parker GJ, Memory Erasure and Write Field Requirements in HAMR Using L1(o)-FePt Nanoparticles, IEEE TRANSACTIONS ON MAGNETICS 50 (11), 2104304 (2014).

BioMaterials

  1. Kallergi E, Kalef-Ezra E, Karagouni-Dalakoura K and Tokatlidis K, Common Players in Mitochondria Biogenesis and Neuronal Protection Against Stress-Induced Apoptosis, NEUROCHEMICAL RESEARCH 39 (3), 546-555 (2014).
  2. Tamamis P, Terzaki K, Kassinopoulos M, Mastrogiannis L, Mossou E, Forsyth VT, Mitchell EP, Mitraki A and Archontis G, Self-Assembly of an Aspartate-Rich Sequence from the Adenovirus Fiber Shaft: Insights from Molecular Dynamics Simulations and Experiments, JOURNAL OF PHYSICAL CHEMISTRY B 118 (7), 1765-1774 (2014).
  3. Nuansing W, Georgilis E, de Oliveira TVAG, Charalambidis G, Eleta A, Coutsolelos AG, Mitraki A and Bittner AM, Electrospinning of Tetraphenylporphyrin Compounds into Wires, PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION 31 (1), 88-93 (2014).
  4. Chatzinikolaidou M, Kaliva M, Batsali A, Pontikoglou C and Vamvakaki M, Wharton's Jelly Mesenchymal Stem Cell Response on Chitosan-graft-poly (epsilon -caprolactone) Copolymer for Myocardium Tissue Engineering, CURRENT PHARMACEUTICAL DESIGN 20 (12), 2030-2039 (2014).
  5. Nazir R, Danilevicius P, Ciuciu AI, Chatzinikolaidou M, Gray D, Flamigni L, Farsari M and Gryko DT, pi-Expanded Ketocoumarins as Efficient, Biocompatible Initiators for Two-Photon-Induced Polymerization, CHEMISTRY OF MATERIALS 26 (10), 3175-3184 (2014).
  6. Chatzinikolaidou M, Rekstyte S, Vamvakaki M, Pontikoglou C, Papadaki H and Farsari M, Affecting the homing of bone marrow mesenchymal stem cells by varying the scaffold size, JOURNAL OF TISSUE ENGINEERING AND REGENERATIVE MEDICINE 8 265-266 (2014).
  7. Deidda G and Mitraki A, Design and study of self-assembling peptides carrying RGD motifs, JOURNAL OF TISSUE ENGINEERING AND REGENERATIVE MEDICINE 8 350-351 (2014).
  8. Chatzinikolaidou M, Hadjicharalambous C, Sokolova V, Kozlova D and Epple M, Induction of osteogenic differentiation as a result of BMP-7 plasmid DNA delivery using calcium phosphate nanoparticles as carriers, JOURNAL OF TISSUE ENGINEERING AND REGENERATIVE MEDICINE 8 417-417 (2014).
  9. Michailidis N, Stergioudi F, Viglaki K and Chatzinikolaidou M, Production of novel ceramic porous surfaces tailored for bone tissue engineering, CIRP ANNALS-MANUFACTURING TECHNOLOGY 63 (1), 557-560 (2014).
  10. Kasotakis E, Kostopoulou A, Spuch-Calvar M, Androulidaki M, Pelekanos NT, Kanaras AG, Lappas A and Mitraki A, Assembly of quantum dots on peptide nanostructures and their spectroscopic properties, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 116 (3), 977-985 (2014).
  11. Ornithopoulou E, Bruckner H and Mitraki A, SELF-ASSEMBLY MECHANISMS OF NATURAL ANTIMICROBIAL PEPTIDES (PEPTAIBOLS), JOURNAL OF PEPTIDE SCIENCE 20 S209-S209 (2014).
  12. Georgiopoulos P, Kontou E, Meristoudi A, Pispas S and Chatzinikolaidou M, The effect of silica nanoparticles on the thermomechanical properties and degradation behavior of polylactic acid, JOURNAL OF BIOMATERIALS APPLICATIONS 29 (5), 662-674 (2014).

Computational Materials Science

  1. Honkala K, Lodziana Z, Remediakis IN and Lopez N, Expanding and Reducing Complexity in Materials Science Models with Relevance in Catalysis and Energy, TOPICS IN CATALYSIS 57 (1-4), 14-24 (2014).
  2. Kenanakis G, Zhao R, Katsarakis N, Kafesaki M, Soukoulis CM and Economou EN, Optically controllable THz chiral metamaterials, OPTICS EXPRESS 22 (10), 12149-12159 (2014).
  3. Davelou D, Kopidakis G, Kioseoglou G and Remediakis IN, MoS2 nanostructures: Semiconductors with metallic edges, SOLID STATE COMMUNICATIONS 192 42-46 (2014).
  4. Tasolamprou AC, Zhang L, Kafesaki M, Koschny T and Soukoulis CM, Experimentally excellent beaming in a two-layer dielectric structure, OPTICS EXPRESS 22 (19), 23147-23152 (2014).
  5. Aravantinos-Zafiris N, Sigalas MM, Kafesaki M and Economou EN, Phononic crystals and elastodynamics: Some relevant points, AIP ADVANCES 4 (12), 124203 (2014).

Other Fields

  1. Viskadouros GM, Stylianakis MM, Kymakis E and Stratakis E, Enhanced Field Emission from Reduced Graphene Oxide Polymer Composites, ACS APPLIED MATERIALS & INTERFACES 6 (1), 388-393 (2014).
  2. Vernardou D, Apostolopoulou M, Louloudakis D, Spanakis E, Katsarakis N, Koudoumas E, McGrath J and Pemble ME, Electrochemical properties of opal-V6O13 composites, JOURNAL OF ALLOYS AND COMPOUNDS 586 621-626 (2014).
  3. Tsibidis GD, Stratakis E, Loukakos PA and Fotakis C, Controlled ultrashort-pulse laser-induced ripple formation on semiconductors, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 114 (1), 57-68 (2014).
  4. Kymakis E, Petridis C, Anthopoulos TD and Stratakis E, Laser-Assisted Reduction of Graphene Oxide for Flexible, Large-Area Optoelectronics, IEEE JOURNAL OF SELECTED TOPICS IN QUANTUM ELECTRONICS 20 (1), 6000410 (2014).
  5. Kalantzopoulos GN, Enotiadis A, Maccallini E, Antoniou M, Dimos K, Policicchio A, Klontzas E, Tylianakis E, Binas V, Trikalitis PN, Agostino RG, Gournis D and Froudakis GE, Hydrogen storage in ordered and disordered phenylene-bridged mesoporous organosilicas, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 39 (5), 2104-2114 (2014).
  6. Vernardou D, Louloudakis D, Spanakis E, Katsarakis N and Koudoumas E, Electrochemical properties of vanadium oxide coatings grown by hydrothermal synthesis on FTO substrates, NEW JOURNAL OF CHEMISTRY 38 (5), 1959-1964 (2014).
  7. Vernardou D, Apostolopoulou M, Louloudakis D, Katsarakis N and Koudoumas E, Hydrothermal growth and characterization of shape-controlled NH4V3O8, NEW JOURNAL OF CHEMISTRY 38 (5), 2098-2104 (2014).
  8. Kakavelakis G, Stratakis E and Kymakis E, Synergetic plasmonic effect of Al and Au nanoparticles for efficiency enhancement of air processed organic photovoltaic devices, CHEMICAL COMMUNICATIONS 50 (40), 5285-5287 (2014).
  9. Vernardou D, Apostolopoulou M, Louloudakis D, Katsarakis N and Koudoumas E, Hydrothermally grown beta-V2O5 electrode at 95 degrees C, JOURNAL OF COLLOID AND INTERFACE SCIENCE 424 1-6 (2014).
  10. Rissanou AN, Tzeli DS, Anastasiadis SH and Bitsanis IA, Collapse transitions in thermosensitive multi-block copolymers: A Monte Carlo study, JOURNAL OF CHEMICAL PHYSICS 140 (20), 204904 (2014).
  11. Stratakis E, Savva K, Konios D, Petridis C and Kymakis E, Improving the efficiency of organic photovoltaics by tuning the work function of graphene oxide hole transporting layers, NANOSCALE 6 (12), 6925-6931 (2014).
  12. Viskadouros G, Zak A, Stylianakis M, Kymakis E, Tenne R and Stratakis E, Enhanced Field Emission of WS2 Nanotubes, SMALL 10 (12), 2398-2403 (2014).
  13. Tylianakis E, Dimitrakakis GK, Martin-Martinez FJ, Melchor S, Dobado JA, Klontzas E and Froudakis GE, Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 39 (18), 9825-9829 (2014).
  14. Savva K, Lin YH, Petridis C, Kymakis E, Anthopoulos TD and Stratakis E, In situ photo-induced chemical doping of solutionprocessed graphene oxide for electronic applications, JOURNAL OF MATERIALS CHEMISTRY C 2 (29), 5931-5937 (2014).
  15. Mitsakakis K, Tsortos A and Gizeli E, Quantitative determination of protein molecular weight with an acoustic sensor; significance of specific versus non-specific binding, ANALYST 139 (16), 3918-3925 (2014).
  16. Vernardou D, Louloudakis D, Spanakis E, Katsarakis N and Koudoumas E, Thermochromic amorphous VO2 coatings grown by APCVD using a single-precursor, SOLAR ENERGY MATERIALS AND SOLAR CELLS 128 36-40 (2014).
  17. Petrovic S, Gakovic B, Kovac J, Panjan P, Stratakis E, Trtica M, Fotakis C and Jelenkovic B, Synthesis of ultra-thin oxide layer in laser-treated 3x (Al/Fe)/Si multilayer structure, JOURNAL OF MATERIALS SCIENCE 49 (22), 7900-7907 (2014).
  18. Barmina EV, Fotakis C, Loukakos PA, Stratakis E and Shafeev GA, Laser-assisted nanostructuring of Silicon in liquid environment, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 117 (1), 359-364 (2014).
  19. Thomas SR, Adamopoulos G, Lin YH, Faber H, Sygellou L, Stratakis E, Pliatsikas N, Patsalas PA and Anthopoulos TD, High electron mobility thin-film transistors based on Ga2O3 grown by atmospheric ultrasonic spray pyrolysis at low temperatures, APPLIED PHYSICS LETTERS 105 (9), 092105 (2014).
  20. Gakovic B, Petrovic S, Krmpot A, Pantelic D, Jelenkovic B, Stratakis E and Fotakis C, Low and high repetition frequency femtosecond lasers processing of tungsten-based thin film, LASER AND PARTICLE BEAMS 32 (4), 613-619 (2014).
  21. Viskadouros G, Konios D, Kymakis E and Stratakis E, Direct laser writing of flexible graphene field emitters, APPLIED PHYSICS LETTERS 105 (20), 203104 (2014).
  22. Androulaki E, Vergadou N and Economou IG, Analysis of the heterogeneous dynamics of imidazolium-based [Tf2N-] ionic liquids using molecular simulation, MOLECULAR PHYSICS 112 (20), 2694-2706 (2014).