A. MOLECULAR SIMULATIONS MC SIMUALTIONS 1. Papadimitriou, N.I., Tsimpanogiannis, I.N., Economou, I.G., and A.K. Stubos, “Storage of Methane in Clathrate Hydrates: Monte Carlo Simulations of sI Hydrates and Comparison with Experimental Measurements,” J. Chem. Eng. Data, 2016, 61, 2886–2896. (doi: 10.1021 /acs.jced.6b00256) 2. Papadimitriou, N.I., Tsimpanogiannis, I.N., Economou, I.G., and A.K. Stubos, “Identification of Conditions for Increased Methane Storage Capacity in sII and sH Clathrate Hydrates from Monte Carlo Simulations,” Fuel, To be submitted. PDF 3. Papadimitriou, N.I., Tsimpanogiannis, I.N., Economou, I.G., and A.K. Stubos, “The Effect of Lattice Constant on the Storage Capacity of Hydrogen Hydrates: A Monte Carlo Study,” Mol. Phys., 2016, 114, 2664–2671 (doi: 10.1080/00268976.2016.1202456) 4. Papadimitriou, N.I., Tsimpanogiannis, I.N., Economou, I.G., and A.K. Stubos, “Influence of Combining Rules on the Cavity Occupancy of Clathrate Hydrates by Monte Carlo Simulations,” Mol. Phys., 2014, 112, 2258–2274. (doi: 10.1080/00268976.2014.902136) 5. Papadimitriou, N.I., Tsimpanogiannis, I.N., Economou, I.G., and A.K. Stubos, “Hydrogen Storage in Clathrate Hydrates: Evaluation of Different Force-Fields used in Molecular Simulations,” Mol. Phys., 2017, In press (doi:10.1080/00268976.2016.1277590) 6. Papadimitriou, N.I., Tsimpanogiannis, I.N., Economou, I.G., and A.K. Stubos, “Evaluation of the Efficiency of Clathrate Hydrates in Storing Energy Gases,” J. Phys. Conf. Series, 2015, 640, 012026. (doi: 10.1088/1742-6596/640/1/012026)
MD SIMULATIONS 7. Michalis, V.K., Costandy, J., Tsimpanogiannis, I.N., Stubos, A.K., and I.G. Economou, “Prediction of the Phase Equilibria of Methane Hydrates Using the Direct Phase Coexistence Methodology,” J. Chem. Phys., 2015, 142, 044501. (doi: 10.1063/1.4905572) PDF 8. Costandy, J., Michalis, V.K., Tsimpanogiannis, I.N., Stubos, A.K., and I.G. Economou, “The Role of Intermolecular Interactions in the Prediction of the Phase Equilibria of Carbon Dioxide Hydrates,” J. Chem. Phys., 2015, 143, 094506. (doi: 10.1063/1.4929805) PDF 9. Michalis, V.K., Tsimpanogiannis, I.N., Stubos A.K., and I.G. Economou, “Direct Phase Coexistence Molecular Dynamics Study of the Phase Equilibria of the Ternary Methane – Carbon Dioxide – Water Hydrate System,” Phys. Chem. Chem. Phys., 2016, (doi: 10.1039 /C6CP04647A) PDF 10. Costandy, J., Michalis, V.K., Tsimpanogiannis, I.N., Stubos, A.K., and I.G. Economou, “Molecular Dynamics Simulations of Pure Methane and Carbon Dioxide Hydrates. Lattice Constants and Derivative Properties,” Mol. Phys., 2016, 114, 2672–2687. (doi: 10.1080/ 00268976.2016.1241442) PDF 11. Costandy, J., Michalis, V.K., Tsimpanogiannis, I.N., Stubos, A.K., and I.G. Economou, “Lattice Constants of Pure Methane and Carbon Dioxide Hydrates at Low Temperatures. Implementing Quantum Corrections to Classical Molecular Dynamics Studies,” J. Chem. Phys., 2016, 144, 124512. (doi: 10.1063/1.4944325) 12. Michalis, V.K., Moultos, O.A., Tsimpanogiannis, I.N., and I.G. Economou, “Molecular Dynamics Simulations of the Diffusion Coefficients of Light n-Alkanes in Water over a Wide Range of Temperature and Pressure,” Fluid Phase Equilib., 2016, 407, 236–242. (doi: 10.1016/j.fluid.2015.05.050)
B. MACROSCOPIC SIMULATIONS EOS MODELING 13. Tsimpanogiannis, I.N., Economou, I.G., and A.K. Stubos, “Methane Solubility in Aqueous Solutions Under Two–Phase (H–LW) Hydrate Equilibrium Conditions,” Fluid Phase Equilib., 2014, 371, 106–120. (doi: 10.1016/j.fluid.2014.03.012) 14. Tsimpanogiannis, I.N., Diamantonis, N.I., Economou, I.G., Papadimitriou, N.I., and A.K. Stubos, “Influence of Combining Rules on the Cavity Occupancy of Clathrate Hydrates using van der Waals–Platteeuw–Theory–Based Modeling,” Chem. Eng. Res. Design, 2014, 92, 2992–3007. (doi: 10.1016/j.cherd.2014.07.008) 15. El Meragawi, S., Diamantonis, N.I., Tsimpanogiannis, I.N., and I.G. Economou, “Hydrate – Fluid Phase Equilibria Modeling using PC-SAFT and Peng-Robinson Equations of State,” Fluid Phase Equilib., 2016, 413, 209–219. (doi: 10.1016/j.fluid.2015.12.003) C. EXPERIMENTAL THREE-PHASE EQUILIBRIUM EXPERIMENTAL MEASUREMENTS 16. Kastanidis, P., Romanos, G.E., Michalis, V.K., Economou, I.G., Stubos, A.K., and I.N. Tsimpanogiannis, “Development of a Novel Experimental Apparatus for Hydrate Equilibrium Measurements,” Fluid Phase Equilib., 2016, 424, 152–161. (doi: 10.1016/j.fluid. 2015.12.036).
