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Research Output 1990 2020

2020

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

predictor-corrector methods
newton
binary mixtures
Phase diagrams
envelopes
2019

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., 1 Jan 2019, (Accepted/In press) In : Journal of Chemical and Engineering Data.

Research output: Contribution to journalArticle

Hydrates
Screening
Monte Carlo simulation
Costs
Temperature

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

Ionic Liquids
Anions
Cations
liquids
anions
1 Citation (Scopus)

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

dew point
saturation
binary mixtures
bubbles
Stability criteria
2 Citations (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

Methane
Hydrates
hydrates
Enthalpy
methane
2 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

Calcium Carbonate
Calcite
calcite
Electrolytes
Molecular dynamics

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., 28 Jun 2019, In : Journal of Physical Chemistry B. 123, 29, p. 6229-6243 15 p.

Research output: Contribution to journalArticle

Alkanes
Molecular Dynamics Simulation
Paraffins
alkanes
field theory (physics)

Molecular simulation

Potoff, J. & Economou, I., 1 Jan 2019, In : Fluid Phase Equilibria.

Research output: Contribution to journalEditorial

Phase equilibria
field theory (physics)
Physical properties
physical properties
sampling

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
field theory (physics)
Shear viscosity
Water
Temperature
Viscosity

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

diffusivity
Molecular dynamics
molecular dynamics
porosity
Fluids

Recent Advances in Experimental Measurements of Mixed-Gas Three-Phase Hydrate Equilibria for Gas Mixture Separation and Energy-Related Applications

Kastanidis, P., Tsimpanogiannis, I. N., Romanos, G. E., Stubos, A. K. & Economou, I. G., 1 Jan 2019, (Accepted/In press) In : Journal of Chemical and Engineering Data.

Research output: Contribution to journalReview article

Hydrates
Gas mixtures
Gases
Industrial applications
Propane
2018
8 Citations (Scopus)

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

virtual reality
Activity coefficients
Equations of state
Electrolytes
equations of state
3 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

Ionic Liquid
Encapsulation
Ionic liquids
Metals
Sorption
7 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

Equations of state
equations of state
Pressure
simulation
Density (specific gravity)
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

clathrates
Methane
Hydrates
hydrates
methane
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

liquid-vapor equilibrium
Equations of state
Phase equilibria
Ethylene
ethylene
5 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. & Moultos, O. A., 1 Jan 2018, (Accepted/In press) In : AICHE Journal.

Research output: Contribution to journalArticle

Alkanes
Methane
Hydrocarbons
Equations of state
Phase equilibria
24 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

Alkanes
Nanopores
Calcium Carbonate
Calcite
Paraffins
1 Citation (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

Binary mixtures
Hydrates
Gas mixtures
hydrates
binary mixtures
8 Citations (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

Gas mixtures
Gases
Molecules
8 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

Molecular Simulation
Self-diffusion
Diffusion Coefficient
diffusion coefficient
Simulation Study
3 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

Methane
Carbon Dioxide
Molecular dynamics
Carbon dioxide
Solubility

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

Computational Science
Engineering
Biannual
Expertise
Entire
10 Citations (Scopus)
Substitution reactions
Gases
Metals
substitutes
flexibility
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

kerogen
Kerogen
Transport properties
Porosity
transport properties
3 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

clathrates
Hydrates
Gas mixtures
hydrates
gas mixtures
2017
2 Citations (Scopus)

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

Raman Spectrum Analysis
Solubility
Raman spectroscopy
solubility
Temperature
22 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

Gas mixtures
gas mixtures
apertures
penetrants
flexibility
17 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

Kerogen
Porosity
Gas industry
Shale
Transport properties
9 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

Brines
Molecular modeling
Transport properties
Thermodynamic properties
Water
5 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

clathrates
Hydrates
hydrates
Mean field theory
molecular properties
11 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

Alkanes
Phase equilibria
Paraffins
alkanes
Water
4 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

field theory (physics)
Surface tension
Molecular dynamics
interfacial tension
Oils
12 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

virtual reality
Statistical Models
Equations of state
Adsorption
equations of state
6 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

clathrates
Hydrates
hydrates
field theory (physics)
Pressure
10 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

Ionic Liquids
thermophysical properties
Molecular Dynamics Simulation
Ionic liquids
Molecular dynamics
1 Citation (Scopus)

The role of molecular thermodynamics in developing industrial processes and novel products that meet the needs for a sustainable future

Economou, I., Krokidas, P., Michalis, V. K., Moultos, O. A., Tsimpanogiannis, I. N. & Vergadou, N., 1 Jan 2017, The Water-Food-Energy Nexus: Processes, Technologies, and Challenges. CRC Press, p. 635-660 26 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

thermodynamics
Thermodynamics
Energy security
Water management
Water supply
6 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

Phase equilibria
Hydrates
Solubility
Vapors
hydrates
4 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

square wells
perturbation theory
Fluids
fluids
Equations of state
2016
25 Citations (Scopus)

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

Calcium Carbonate
calcite
Molecular dynamics
diffusion coefficient
molecular dynamics
17 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

Alkanes
Molecular Dynamics Simulation
Cyclohexane
Hydrocarbons
Hexane
7 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

Complex Mixtures
Phase diagrams
Pressure
Temperature
Equations of state
9 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

diffusion coefficient
fluids
sodium chlorides
liquids
calcite
12 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

dissolved gases
Alkanes
Dynamic light scattering
Paraffins
alkanes
12 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

Methane
Molecular Dynamics Simulation
Hydrates
Carbon Dioxide
Phase equilibria
7 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

Binary mixtures
Equations of state
Gases
Liquids
Fluids
22 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

Volatilization
Molecular Dynamics Simulation
Static Electricity
Thermodynamics
Viscosity
13 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

Hydrates
Equations of state
Phase equilibria
hydrates
equations of state
16 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

Hydrogen Bonding
Hydrogen bonds
Gases
Oxygen
Water
12 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

Methane
Hydrates
dioxides
Carbon Dioxide
hydrates