List of works - Ioannis G. Economou

1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

scientific article published on September 2009

Advances in thermodynamics for chemical process and product design

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

scientific article published in August 2016

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

scientific article published on 12 December 2016

Atomistic molecular dynamics simulations of CO₂ diffusivity in H₂O for a wide range of temperatures and pressures

scientific article

CO2PipeHaz: Quantitative Hazard Assessment for Next Generation CO2 Pipelines ⬇️

CO2QUEST: Techno-economic Assessment of CO2 Quality Effect on Its Storage and Transport ⬇️

Calculation of the chemical potential of chain molecules using the staged particle deletion scheme

scientific article published in November 2001

Characterization of Water Solubility in n-Octacosane Using Raman Spectroscopy.

scientific article published in November 2017

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

scientific article published on 27 September 2016

Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane–ethane mixture within calcite

scientific article published in 2022

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

scientific article published on 27 September 2016

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

scientific article published on 10 August 2016

Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration

Equation of state modeling of the phase equilibria of ionic liquid mixtures at low and high pressure.

scientific article

Equations of state: From the ideas of van der Waals to association theories

Evaluation of the Nonrandom Hydrogen Bonding (NRHB) Theory and the Simplified Perturbed-Chain-Statistical Associating Fluid Theory (sPC-SAFT). 2. Liquid−Liquid Equilibria and Prediction of Monomer Fraction in Hydrogen Bonding Systems

Evaluation of the Nonrandom Hydrogen Bonding (NRHB) Theory and the Simplified Perturbed-Chain−Statistical Associating Fluid Theory (sPC-SAFT). 1. Vapor−Liquid Equilibria

Evaluation of the Truncated Perturbed Chain-Polar Statistical Associating Fluid Theory for Complex Mixture Fluid Phase Equilibria

Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

scientific article published on 20 January 2016

Henry's Constant Analysis for Water and Nonpolar Solvents from Experimental Data, Macroscopic Models, and Molecular Simulation

scientific article published in August 2001

Industrial Requirements for Thermodynamics and Transport Properties

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

scientific article published in March 2016

Modeling of the carbon dioxide solubility in imidazolium-based ionic liquids with the tPC-PSAFT equation of state

scientific article published in May 2006

Modeling the phase behavior in mixtures of pharmaceuticals with liquid or supercritical solvents.

scientific article published in May 2009

Modeling the solid-liquid equilibrium in pharmaceutical-solvent mixtures: Systems with complex hydrogen bonding behavior

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

scientific article published on 11 July 2019

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

scientific article published on 24 February 2017

Molecular Simulation of the Puren-Hexadecane Vapor−Liquid Equilibria at Elevated Temperature

scientific article published in February 1998

Molecular Simulation of α-Olefins Using a New United-Atom Potential Model: Vapor−Liquid Equilibria of Pure Compounds and Mixtures

article

Molecular dynamics simulation of structure, thermodynamic, and dynamic properties of poly(dimethylsilamethylene), poly(dimethylsilatrimethylene) and their alternating copolymer

scientific article published on 01 August 2006

Molecular simulation and macroscopic modeling of the diffusion of hydrogen, carbon monoxide and water in heavy n-alkane mixtures.

scientific article published on 21 February 2012

Molecular simulation of diffusion of hydrogen, carbon monoxide, and water in heavy n-alkanes

scientific article published on 21 January 2011

Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation

scientific article published in February 2005

Molecular simulation of the hydration Gibbs energy of barbiturates

Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system.

scientific article

Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field

scientific article published on 15 February 2016

Monte Carlo simulations of the separation of a binary gas mixture (CH + CO) using hydrates

scientific article published on 01 November 2018

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)4] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

scientific article

Novel Monte Carlo Molecular Simulation Scheme Using Identity-Altering Elementary Moves for the Calculation of Structure and Thermodynamic Properties of Polyolefin Blends

scientific article published in April 2007

On the efficient separation of gas mixtures with the mixed-linker zeolitic-imidazolate framework-7-8

scientific article published on 12 November 2018

Optimization of intermolecular potential parameters for the CO2/H2O mixture.

scientific article published on 22 September 2014

Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations

Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids

scientific article published on 01 May 2006

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

scientific article published on 20 January 2017

Phase equilibrium of colloidal suspensions with particle size dispersity: a Monte Carlo study.

scientific article published in May 2009

Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations

scientific article published in December 2010

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data

scientific article

Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology.

scientific article published in January 2015

Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

Rigorous Phase Equilibrium Calculation Methods for Strong Electrolyte Solutions: The Isothermal Flash

scientific article published in 2022

Simultaneous determination of thermal and mutual diffusivity of binary mixtures of n-octacosane with carbon monoxide, hydrogen, and water by dynamic light scattering.

scientific article published on 2 April 2014

Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling

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

scientific article

Structural and dynamical analysis of monodisperse and polydisperse colloidal systems

scientific article published on 01 December 2010

Structure and Volumetric Properties of Linear and Triarm Star Polyethylenes from Atomistic Monte Carlo Simulation Using New Internal Rearrangement Moves

scientific article published in January 2005

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.

scientific article published in August 2016

Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study.

scientific article published on 31 January 2018

Techno-economic assessment of CO 2 quality effect on its storage and transport: CO 2 QUEST ⬇️

Temperature-induced crystallization in concentrated suspensions of multiarm star polymers: a molecular dynamics study.

scientific article published in January 2006

The role of intermolecular interactions in the prediction of the phase equilibria of carbon dioxide hydrates.

scientific article published in September 2015

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

scientific article published in August 2015

Thermodynamics 2015 Conference Copenhagen, Denmark, 15–18 September 2015

scholarly article by Ioannis G. Economou & Georgios Kontogeorgis published 16 September 2016 in Molecular Physics

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

scientific article published on 7 April 2017

Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation.

scientific article

Thermophysical properties of the ionic liquids [EMIM][B(CN)4] and [HMIM][B(CN)4].

scientific article

Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.

scientific article published on 4 September 2012

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

scientific article published in December 2017

Use of monomer fraction data in the parametrization of association theories

Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity

scientific article published on 12 April 2011

What Is the Optimal Activity Coefficient Model To Be Combined with the translated–consistent Peng–Robinson Equation of State through Advanced Mixing Rules? Cross-Comparison and Grading of the Wilson, UNIQUAC, and NRTL aE</s

scientific article published in 2021

List of works by Ioannis G. Economou

1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

Advances in thermodynamics for chemical process and product design

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

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

Atomistic molecular dynamics simulations of CO₂ diffusivity in H₂O for a wide range of temperatures and pressures

CO2PipeHaz: Quantitative Hazard Assessment for Next Generation CO2 Pipelines ⬇️

CO2QUEST: Techno-economic Assessment of CO2 Quality Effect on Its Storage and Transport ⬇️

Calculation of the chemical potential of chain molecules using the staged particle deletion scheme

Characterization of Water Solubility in n-Octacosane Using Raman Spectroscopy.

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

Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane–ethane mixture within calcite

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

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

Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration

Equation of state modeling of the phase equilibria of ionic liquid mixtures at low and high pressure.

Equations of state: From the ideas of van der Waals to association theories

Evaluation of the Nonrandom Hydrogen Bonding (NRHB) Theory and the Simplified Perturbed-Chain-Statistical Associating Fluid Theory (sPC-SAFT). 2. Liquid−Liquid Equilibria and Prediction of Monomer Fraction in Hydrogen Bonding Systems

Evaluation of the Nonrandom Hydrogen Bonding (NRHB) Theory and the Simplified Perturbed-Chain−Statistical Associating Fluid Theory (sPC-SAFT). 1. Vapor−Liquid Equilibria

Evaluation of the Truncated Perturbed Chain-Polar Statistical Associating Fluid Theory for Complex Mixture Fluid Phase Equilibria

Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

Henry's Constant Analysis for Water and Nonpolar Solvents from Experimental Data, Macroscopic Models, and Molecular Simulation

Industrial Requirements for Thermodynamics and Transport Properties

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

Modeling of the carbon dioxide solubility in imidazolium-based ionic liquids with the tPC-PSAFT equation of state

Modeling the phase behavior in mixtures of pharmaceuticals with liquid or supercritical solvents.

Modeling the solid-liquid equilibrium in pharmaceutical-solvent mixtures: Systems with complex hydrogen bonding behavior

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

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

Molecular Simulation of the Puren-Hexadecane Vapor−Liquid Equilibria at Elevated Temperature

Molecular Simulation of α-Olefins Using a New United-Atom Potential Model: Vapor−Liquid Equilibria of Pure Compounds and Mixtures

Molecular dynamics simulation of structure, thermodynamic, and dynamic properties of poly(dimethylsilamethylene), poly(dimethylsilatrimethylene) and their alternating copolymer

Molecular simulation and macroscopic modeling of the diffusion of hydrogen, carbon monoxide and water in heavy n-alkane mixtures.

Molecular simulation of diffusion of hydrogen, carbon monoxide, and water in heavy n-alkanes

Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation

Molecular simulation of the hydration Gibbs energy of barbiturates

Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system.

Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field

Monte Carlo simulations of the separation of a binary gas mixture (CH + CO) using hydrates

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)4] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

Novel Monte Carlo Molecular Simulation Scheme Using Identity-Altering Elementary Moves for the Calculation of Structure and Thermodynamic Properties of Polyolefin Blends

On the efficient separation of gas mixtures with the mixed-linker zeolitic-imidazolate framework-7-8

Optimization of intermolecular potential parameters for the CO2/H2O mixture.

Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations

Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids

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

Phase equilibrium of colloidal suspensions with particle size dispersity: a Monte Carlo study.

Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data

Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology.

Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

Rigorous Phase Equilibrium Calculation Methods for Strong Electrolyte Solutions: The Isothermal Flash

Simultaneous determination of thermal and mutual diffusivity of binary mixtures of n-octacosane with carbon monoxide, hydrogen, and water by dynamic light scattering.

Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling

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

Structural and dynamical analysis of monodisperse and polydisperse colloidal systems

Structure and Volumetric Properties of Linear and Triarm Star Polyethylenes from Atomistic Monte Carlo Simulation Using New Internal Rearrangement Moves

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.

Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study.

Techno-economic assessment of CO 2 quality effect on its storage and transport: CO 2 QUEST ⬇️

Temperature-induced crystallization in concentrated suspensions of multiarm star polymers: a molecular dynamics study.

The role of intermolecular interactions in the prediction of the phase equilibria of carbon dioxide hydrates.

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

Thermodynamics 2015 Conference Copenhagen, Denmark, 15–18 September 2015

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

Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation.

Thermophysical properties of the ionic liquids [EMIM][B(CN)4] and [HMIM][B(CN)4].

Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.

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

Use of monomer fraction data in the parametrization of association theories

Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity

What Is the Optimal Activity Coefficient Model To Be Combined with the <i>translated</i>–<i>consistent</i> Peng–Robinson Equation of State through Advanced Mixing Rules? Cross-Comparison and Grading of the Wilson, UNIQUAC, and NRTL <i>a</i><sup>E</s