If you made any changes in Pure these will be visible here soon.

Research Output

Filter
Article
2020

A Practical Methodology to Estimate the H2 Storage Capacity of Pure and Binary Hydrates Based on Monte Carlo Simulations

Tsimpanogiannis, I. N., Economou, I. G. & Stubos, A. K., 12 Mar 2020, In : Journal of Chemical and Engineering Data. 65, 3, p. 1289-1299 11 p.

Research output: Contribution to journalArticle

Construction of phase envelopes for binary and multicomponent mixtures with Euler-Newton predictor-corrector methods

Nikolaidis, I. K., Boulougouris, G. C., Peristeras, L. D. & Economou, I. G., 1 Feb 2020, In : Fluid Phase Equilibria. 505, 112338.

Research output: Contribution to journalArticle

Defining New Limits in Gas Separations Using Modified ZIF Systems

Krokidas, P., Moncho, S., Brothers, E. N. & Economou, I. G., 6 May 2020, In : ACS Applied Materials and Interfaces. 12, 18, p. 20536-20547 12 p.

Research output: Contribution to journalArticle

Kirkwood–buff integrals using molecular simulation: Estimation of surface effects

Dawass, N., Krüger, P., Schnell, S. K., Moultos, O. A., Economou, I. G., Vlugt, T. J. H. & Simon, J. M., Apr 2020, In : Nanomaterials. 10, 4, 771.

Research output: Contribution to journalArticle

Open Access

Novel methodology for the calculation of the enthalpy of enclathration of methane hydrates using molecular dynamics simulations

Tsimpanogiannis, I. N., Michalis, V. K. & Economou, I. G., 1 Jan 2020, (Accepted/In press) In : Molecular Physics.

Research output: Contribution to journalArticle

2019

Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*

Mohamed, A. M. O., Moncho, S., Krokidas, P., Kakosimos, K., Brothers, E. N. & Economou, I. G., 1 Jan 2019, (Accepted/In press) In : Molecular Physics.

Research output: Contribution to journalArticle

Efficient and robust methods for direct saturation point calculations

Nikolaidis, I. K., Boulougouris, G. C., Peristeras, L. D. & Economou, I., 15 Nov 2019, In : Fluid Phase Equilibria. 500, 112242.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Enthalpy of dissociation of methane hydrates at a wide pressure and temperature range

Tsimpanogiannis, I. N., Michalis, V. K. & Economou, I., 15 Jun 2019, In : Fluid Phase Equilibria. 489, p. 30-40 11 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

Nikolaidis, I. K., Poursaeidesfahani, A., Csaszar, Z., Ramdin, M., Vlugt, T. J. H., Economou, I. G. & Moultos, O. A., 1 Feb 2019, In : AIChE Journal. 65, 2, p. 792-803 12 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Molecular dynamics simulation of electrolyte solutions confined by calcite mesopores

Santos, M. S., Castier, M. & Economou, I., 15 May 2019, In : Fluid Phase Equilibria. 487, p. 24-32 9 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields

Papavasileiou, K. D., Peristeras, L. D., Bick, A. & Economou, I. G., 28 Jun 2019, In : Journal of Physical Chemistry B. 123, 29, p. 6229-6243 15 p.

Research output: Contribution to journalArticle

On the validity of the Stokes–Einstein relation for various water force fields

Tsimpanogiannis, I. N., Jamali, S. H., Economou, I. G., Vlugt, T. J. H. & Moultos, O. A., 1 Jan 2019, (Accepted/In press) In : Molecular Physics.

Research output: Contribution to journalArticle

Open Access

Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations

Apostolopoulou, M., Santos, M. S., Hamza, M., Bui, T., Economou, I. G., Stamatakis, M. & Striolo, A., 1 Jan 2019, (Accepted/In press) In : Journal of Chemical Theory and Computation.

Research output: Contribution to journalArticle

1 Citation (Scopus)
2018

A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state

Selam, M. A., Economou, I. & Castier, M., 25 May 2018, In : Fluid Phase Equilibria. 464, p. 47-63 17 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

CO2 selective metal organic framework ZIF-8 modified through ionic liquid encapsulation: A computational study

Mohamed, A., Krokidas, P. & Economou, I., 1 Jul 2018, In : Journal of Computational Science. 27, p. 183-191 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Computation of partial molar properties using continuous fractional component Monte Carlo

Rahbari, A., Hens, R., Nikolaidis, I. K., Poursaeidesfahani, A., Ramdin, M., Economou, I., Moultos, O. A., Dubbeldam, D. & Vlugt, T. J. H., 1 Mar 2018, (Accepted/In press) In : Molecular Physics. p. 1-14 14 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

Identification of conditions for increased methane storage capacity in sII and sH clathrate hydrates from Monte Carlo simulations

Papadimitriou, N. I., Tsimpanogiannis, I. N., Economou, I. & Stubos, A. K., 1 Feb 2018, In : Journal of Chemical Thermodynamics. 117, p. 128-137 10 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

Modeling of physical properties and vapor - liquid equilibrium of ethylene and ethylene mixtures with equations of state

Nikolaidis, I. K., Franco, L. F. M., Vechot, L. & Economou, I., 1 Jan 2018, (Accepted/In press) In : Fluid Phase Equilibria.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Molecular Dynamics Simulation of n-Alkanes and CO2 Confined by Calcite Nanopores

Santos, M. S., Franco, L. F. M., Castier, M. & Economou, I., 15 Feb 2018, In : Energy and Fuels. 32, 2, p. 1934-1941 8 p.

Research output: Contribution to journalArticle

27 Citations (Scopus)

Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates

Papadimitriou, N. I., Tsimpanogiannis, I. N., Economou, I. & Stubos, A. K., 1 Jan 2018, In : Physical Chemistry Chemical Physics. 20, 44, p. 28026-28038 13 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

On the Efficient Separation of Gas Mixtures with the Mixed-Linker Zeolitic-Imidazolate Framework-7-8

Krokidas, P., Moncho Escriva, S., Brothers, E., Castier, M., Jeong, H. K. & Economou, I., 21 Nov 2018, In : ACS Applied Materials and Interfaces. 10, 46, p. 39631-39644 14 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Tsimpanogiannis, I. N., Moultos, O. A., Franco, L. F. M., Spera, M. B. D. M., Erdős, M. & Economou, I., 1 Jan 2018, (Accepted/In press) In : Molecular Simulation.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Solubility of Methane and Carbon Dioxide in the Aqueous Phase of the Ternary (Methane + Carbon Dioxide + Water) Mixture: Experimental Measurements and Molecular Dynamics Simulations

Kastanidis, P., Michalis, V. K., Romanos, G. E., Stubos, A. K., Economou, I. & Tsimpanogiannis, I. N., 12 Apr 2018, In : Journal of Chemical and Engineering Data. 63, 4, p. 1027-1035 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Some recent developments on computational science and engineering

Bouhali, O., Economou, I. & El-Mellouhi, F., 1 Jan 2018, (Accepted/In press) In : Journal of Computational Science.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Transport Properties of Shale Gas in Relation to Kerogen Porosity

Vasileiadis, M., Peristeras, L. D., Papavasileiou, K. D. & Economou, I., 22 Mar 2018, In : Journal of Physical Chemistry C. 122, 11, p. 6166-6177 12 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Using clathrate hydrates for gas storage and gas-mixture separations: experimental and computational studies at multiple length scales

Tsimpanogiannis, I. N., Costandy, J., Kastanidis, P., El Meragawi, S., Michalis, V. K., Papadimitriou, N. I., Karozis, S. N., Diamantonis, N. I., Moultos, O. A., Romanos, G. E., Stubos, A. K. & Economou, I., 16 May 2018, (Accepted/In press) In : Molecular Physics. p. 1-20 20 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
2017

Characterization of Water Solubility in n-Octacosane Using Raman Spectroscopy

Giraudet, C., Papavasileiou, K. D., Rausch, M. H., Chen, J., Kalantar, A., Van Der Laan, G. P., Economou, I. & Fröba, A. P., 30 Nov 2017, In : Journal of Physical Chemistry B. 121, 47, p. 10665-10673 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Computational Study of ZIF-8 and ZIF-67 Performance for Separation of Gas Mixtures

Krokidas, P., Castier, M. & Economou, I., 24 Aug 2017, In : Journal of Physical Chemistry C. 121, 33, p. 17999-18011 13 p.

Research output: Contribution to journalArticle

25 Citations (Scopus)

Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization

Vasileiadis, M., Peristeras, L. D., Papavasileiou, K. D. & Economou, I., 15 Jun 2017, In : Energy and Fuels. 31, 6, p. 6004-6018 15 p.

Research output: Contribution to journalArticle

20 Citations (Scopus)

Molecular Modeling of Thermodynamic and Transport Properties for CO2 and Aqueous Brines

Jiang, H., Economou, I. & Panagiotopoulos, A. Z., 18 Apr 2017, In : Accounts of Chemical Research. 50, 4, p. 751-758 8 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Monte Carlo simulation studies of clathrate hydrates: A review

Tsimpanogiannis, I. N. & Economou, I., 1 Jan 2017, (Accepted/In press) In : Journal of Supercritical Fluids.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models

Jiang, H., Economou, I. & Panagiotopoulos, A. Z., 16 Feb 2017, In : Journal of Physical Chemistry B. 121, 6, p. 1386-1395 10 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Predictions of water/oil interfacial tension at elevated temperatures and pressures: A molecular dynamics simulation study with biomolecular force fields

Papavasileiou, K. D., Moultos, O. A. & Economou, I., 6 Apr 2017, (Accepted/In press) In : Fluid Phase Equilibria.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State

Franco, L. F. M., Economou, I. & Castier, M., 24 Oct 2017, In : Langmuir. 33, 42, p. 11291-11298 8 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Storage of H2 in Clathrate Hydrates: Evaluation of Different Force-Fields used in Monte Carlo Simulations

Papadimitriou, N. I., Tsimpanogiannis, I. N., Economou, I. & Stubos, A. K., 1 Jan 2017, (Accepted/In press) In : Molecular Physics. p. 1-12 12 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations

Koller, T. M., Ramos, J., Schulz, P. S., Economou, I., Rausch, M. H. & Fröba, A. P., 27 Apr 2017, In : Journal of Physical Chemistry B. 121, 16, p. 4145-4157 13 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Two- and three-phase equilibrium experimental measurements for the ternary CH4 + CO2 + H2O mixture

Kastanidis, P., Romanos, G. E., Stubos, A. K., Economou, I. & Tsimpanogiannis, I. N., 15 Nov 2017, In : Fluid Phase Equilibria. 451, p. 96-105 10 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Two-body perturbation theory versus first order perturbation theory: A comparison based on the square-well fluid

Mercier Franco, L. F., Castier, M. & Economou, I., 7 Dec 2017, In : Journal of Chemical Physics. 147, 21, 214108.

Research output: Contribution to journalArticle

4 Citations (Scopus)
2016

Anisotropic parallel self-diffusion coefficients near the calcite surface: A molecular dynamics study

Franco, L. F. M., Castier, M. & Economou, I., 28 Aug 2016, In : Journal of Chemical Physics. 145, 8, 084702.

Research output: Contribution to journalArticle

25 Citations (Scopus)

Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n -Hexane, n -Decane, n -Hexadecane, Cyclohexane, and Squalane

Moultos, O. A., Tsimpanogiannis, I. N., Panagiotopoulos, A. Z., Trusler, J. P. M. & Economou, I. G., 22 Dec 2016, In : Journal of Physical Chemistry B. 120, 50, p. 12890-12900 11 p.

Research output: Contribution to journalArticle

19 Citations (Scopus)

Calculation of the phase envelope of multicomponent mixtures with the bead spring method

Nikolaidis, I. K., Economou, I., Boulougouris, G. C. & Peristeras, L. D., 1 Mar 2016, In : AICHE Journal. 62, 3, p. 868-879 12 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Diffusion in Homogeneous and in Inhomogeneous Media: A New Unified Approach

Mercier Franco, L. F., Castier, M. & Economou, I., 8 Nov 2016, In : Journal of Chemical Theory and Computation. 12, 11, p. 5247-5255 9 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Diffusivities of Ternary Mixtures of n-Alkanes with Dissolved Gases by Dynamic Light Scattering

Heller, A., Giraudet, C., Makrodimitri, Z. A., Fleys, M. S. H., Chen, J., Van Der Laan, G. P., Economou, I., Rausch, M. H. & Fröba, A. P., 20 Oct 2016, In : Journal of Physical Chemistry B. 120, 41, p. 10808-10823 16 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Direct phase coexistence molecular dynamics study of the phase equilibria of the ternary methane-carbon dioxide-water hydrate system

Michalis, V. K., Tsimpanogiannis, I. N., Stubos, A. K. & Economou, I., 2016, In : Physical Chemistry Chemical Physics. 18, 34, p. 23538-23548 11 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Equation-of-State Modeling of Solid-Liquid-Gas Equilibrium of CO2 Binary Mixtures

Nikolaidis, I. K., Boulougouris, G. C., Peristeras, L. D. & Economou, I., 1 Jun 2016, In : Industrial and Engineering Chemistry Research. 55, 21, p. 6213-6226 14 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Gaussian-Charge Polarizable and Nonpolarizable Models for CO2

Jiang, H., Moultos, O. A., Economou, I. & Panagiotopoulos, A. Z., 18 Feb 2016, In : Journal of Physical Chemistry B. 120, 5, p. 984-994 11 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Hydrate - fluid phase equilibria modeling using PC-SAFT and Peng-Robinson equations of state

El Meragawi, S., Diamantonis, N. I., Tsimpanogiannis, I. N. & Economou, I., 15 Apr 2016, In : Fluid Phase Equilibria. 413, p. 209-219 11 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water

Jiang, H., Moultos, O. A., Economou, I. G. & Panagiotopoulos, A. Z., 8 Dec 2016, In : Journal of Physical Chemistry B. 120, 48, p. 12358-12370 13 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

Costandy, J., Michalis, V. K., Tsimpanogiannis, I. N., Stubos, A. K. & Economou, I., 28 Mar 2016, In : Journal of Chemical Physics. 144, 12, 124512.

Research output: Contribution to journalArticle

11 Citations (Scopus)