# preferredTitle
Senior Associate Dean for Academic Affairs and Graduate Studies, Texas A&M at Qatar

# positions[].organizations[].parent[].label
Texas A&M Engineering Experiment Station (TEES)

# overview
Dr. Economou's research focuses on the design, development, validation and application of state-of-the art models for the prediction of structure and physical properties of complex chemical systems that are of interest to oil & gas and chemical industry, to the protection of natural environment, and to the society, at large.

# hrJobTitle
Executive Director for Research and Graduate Studies

# keywords[]
4019 Resources Engineering And Extractive Metallurgy

# keywords[]
4012 Fluid Mechanics And Thermal Engineering

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
Multicomponent Potential Theory Of Adsorption

# keywords[]
Methane Plus Carbon Dioxide Plus Water Ternary

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
Continuous Fractional Component Monte Carlo

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
4019 Resources Engineering And Extractive Metallurgy

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
4012 Fluid Mechanics And Thermal Engineering

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
Grant Canonical Monte Carlo (gcmc) Simulations

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
4019 Resources Engineering And Extractive Metallurgy

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
9 Industry, Innovation And Infrastructure

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
Networking And Information Technology R&d

# keywords[]
4019 Resources Engineering And Extractive Metallurgy

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
4019 Resources Engineering And Extractive Metallurgy

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
Networking And Information Technology R&d (nitrd)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0303 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0306 Physical Chemistry (incl. Structural)

# educationAndTraining[].organization.label
National Technical University of Athens - (Athens, Attiki, Greece)

# educationAndTraining[].organization.label
Johns Hopkins University - (Baltimore, Maryland, United States)

# publications[].label
Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2

# publications[].label
SOLUBILITIES OF SOLID POLYNUCLEAR AROMATICS (PNAS) IN SUPERCRITICAL ETHYLENE AND ETHANE FROM STATISTICAL ASSOCIATING FLUID THEORY (SAFT) - TOWARD SEPARATING PNAS BY SIZE AND STRUCTURE

# publications[].label
Prediction of microscopic structure and physical properties of complex fluid mixtures based on molecular simulation (vol 296, pg 125, 2010)

# publications[].label
Nanoengineered ZIF fillers for mixed matrix membranes with enhanced CO2/CH4 selectivity

# publications[].label
Molecular Dynamics Simulation of the n-Octacosane-Water Mixture Confined in Graphene Mesopores: Comparison of Atomistic and Coarse-Grained Calculations and the Effect of Catalyst Nanoparticle

# publications[].label
Phase equilibria of mixtures containing chain molecules predicted through a novel simulation scheme

# publications[].label
Encapsulation of [bmim(+)][Tf2N-] in different ZIF-8 metal analogues and evaluation of their CO(2)selectivity over CH(4)and N(2)using molecular simulation

# publications[].label
Inductive construction of 2-connected graphs for calculating the virial coefficients

# publications[].label
Molecular simulation of absolute hydration Gibbs energies of polar compounds

# publications[].label
Determination of liquid-gas partition coefficients of BuA and MMA by headspace-gas chromatography utilizing the phase ratio variation method

# publications[].label
Nonrandom hydrogen-bonding model of fluids and their mixtures. 1. Pure fluids

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

# publications[].label
Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects.

# publications[].label
Modeling of multicomponent vapor-liquid equilibria for polymer-solvent systems

# publications[].label
Editorial for Costa Tsonopoulos virtual special issue

# publications[].label
Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations.

# publications[].label
Thermally-induced phase transformations of CALF-20: insights into its phase stability and carbon capture properties

# publications[].label
Use of monomer fraction data in the parametrization of association theories

# publications[].label
Advances in thermodynamics for chemical process and product design

# publications[].label
Modeling of Gas Solubility in Aqueous Electrolyte Solutions with the eSAFT-VR Mie Equation of State

# publications[].label
Thermodynamic and transport property models for carbon capture and sequestration (CCS) processes with emphasis on CO2 transport

# publications[].label
Benchmark Database Containing Binary-System-High-Quality-Certified Data for Cross-Comparing Thermodynamic Models and Assessing Their Accuracy

# publications[].label
Process Systems Engineering, 9. Domain Engineering

# publications[].label
On the calculation of the chemical potential using the particle deletion scheme

# publications[].label
Modeling confined fluids with the multicomponent potential theory of adsorption and the SAFT-VR Mie equation of state

# publications[].label
Investigation of the physicochemical characteristics of ancient mortars by static and dynamic studies

# publications[].label
Effect of langmuir constants on hydrate equilibrium calculations

# publications[].label
Assessment of the Perturbed Chain-Statistical Associating Fluid Theory Equation of State against a Benchmark Database of High-Quality Binary-System Data

# publications[].label
Calculation of the effect of macromolecular architecture on structure and thermodynamic properties of linear-tri-arm polyethylene blends from Monte Carlo simulation

# publications[].label
Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

# publications[].label
PHASE-BEHAVIOR OF THE BINARY REFRIGERANT MIXTURE CHLORODIFLUORO-ETHANE (R22)-1,1,1,2-TETRAFLUORO-ETHANE (R134A) - EXPERIMENTAL INVESTIGATION AND THEORETICAL MODELING USING THE PERTURBED-ANISOTROPIC-CHAIN THEORY (PACT)

# publications[].label
Molecular dynamics simulation of structure, thermodynamic, and dynamic properties of poly(dimethylsilamethylene), poly(dimethylsilatrimethylene) and their alternating copolymer.

# publications[].label
Two- and three-phase equilibrium experimental measurements for the ternary CH4 + CO2 + H2O mixture

# publications[].label
Mutual solubilities of hydrocarbons and water .3. 1-hexene, 1-octene, C-10-C-12 hydrocarbons

# publications[].label
Molecular Dynamics Simulation of Water-Based Fracturing Fluids in Kaolinite Slit Pores

# publications[].label
A survey of the role of thermodynamics and transport properties in ChE university education in Europe and the USA

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

# publications[].label
Prediction of Adsorption and Diffusion of Shale Gas in Composite Pores Consisting of Kaolinite and Kerogen using Molecular Simulation

# publications[].label
Computational Study of ZIF-8 and ZIF-67 Performance for Separation of Gas Mixtures

# publications[].label
The role of intermolecular interactions in the prediction of the phase equilibria of carbon dioxide hydrates.

# publications[].label
Morphology and organization of poly(propylene imine) dendrimers in the melt from molecular dynamics simulation

# publications[].label
ChemInform Abstract: Molecular Simulation of Phase Equilibria for Industrial Applications

# publications[].label
Calculation of the chemical potential of chain molecules using the staged particle deletion scheme

# publications[].label
Hydrate - fluid phase equilibria modeling using PC-SAFT and Peng-Robinson equations of state

# publications[].label
Computation of partial molar properties using continuous fractional component Monte Carlo

# publications[].label
Phase Equilibrium with External Fields: Application to Confined Fluids

# publications[].label
Viscosity, Interfacial Tension, Self-Diffusion Coefficient, Density, and Refractive Index of the Ionic Liquid 1-Ethyl-3-methylimidazolium Tetracyanoborate as a Function of Temperature at Atmospheric Pressure

# publications[].label
Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

# publications[].label
Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations

# publications[].label
The Contribution of the Ion-Ion and Ion-Solvent Interactions in a Molecular Thermodynamic Treatment of Electrolyte Solutions.

# publications[].label
Molecular simulation of the pure n-hexadecane vapor-liquid equilibria at elevated temperature

# publications[].label
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 a(E) Models against a Benchmark Database Involving 200 Binary Systems

# publications[].label
Kenneth R. Hall-A Distinguished Educator, Scientist, and University Administrator

# publications[].label
Chapter 12 Molecular Simulation of Phase Equilibria for Industrial Applications

# publications[].label
Equation of state modeling of the phase equilibria of ionic liquid mixtures at low and high pressure.

# publications[].label
EQUATION-OF-STATE CALCULATIONS OF CHEMICAL-REACTION EQUILIBRIUM IN NONIDEAL SYSTEMS

# publications[].label
Industrial Requirements for Thermodynamics and Transport Properties

# publications[].label
COMP 7-Multiscale simulations of green solvents, from ab initio to physical properties modeling

# publications[].label
Monte Carlo simulation of phase equilibria of aqueous systems

# publications[].label
Some recent developments on computational science and engineering

# publications[].label
The effect of lattice constant on the storage capacity of hydrogen hydrates: a Monte Carlo study

# publications[].label
Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon

# publications[].label
Atomistic simulation of poly(dimethylsiloxane): Structure, thermodynamic and diffusion properties to gases and N-Alkanes

# publications[].label
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

# publications[].label
Techno-economic assessment of CO2 quality effect on its storage and transport: CO(2)QUEST An overview of aims, objectives and main findings

# publications[].label
Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8

# publications[].label
Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties.

# publications[].label
Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation

# publications[].label
Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system.

# publications[].label
Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology.

# publications[].label
Molecular dynamics simulations of the diffusion coefficients of light n-alkanes in water over a wide range of temperature and pressure

# publications[].label
Phase equilibrium of colloidal suspensions with particle size dispersity: a Monte Carlo study.

# publications[].label
Comprehensive thermophysical model development for CO2 pipeline transport

# publications[].label
Novel methodology for the calculation of the enthalpy of enclathration of methane hydrates using molecular dynamics simulations

# publications[].label
Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations

# publications[].label
EQUATION OF STATE WITH MULTIPLE ASSOCIATING SITES FOR WATER AND WATER HYDROCARBON MIXTURES

# publications[].label
EQUATIONS ON STATE AND ACTIVITY-COEFFICIENT MODELS FOR VAPOR-LIQUID-EQUILIBRIA OF POLYMER-SOLUTIONS

# publications[].label
Estimation of endoglucanase and lysozyme effective diffusion coefficients in polysulphone membranes

# publications[].label
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. (vol 47, pg 5651, 2008)

# publications[].label
Water-Hydrocarbon Phase Equilibria with SAFT-VR Mie Equation of State

# publications[].label
Molecular dynamics simulation of structure and thermodynamic properties of poly(dimethylsilamethylene) and hydrocarbon solubility therein: Toward the development of novel membrane materials for hydrocarbon separation

# publications[].label
Molecular simulation of structure, thermodynamic and transport properties of polyacrylonitrile, polystyrene and their alternating copolymers in high temperatures

# publications[].label
Thermodynamic parameters of hydrocarbon sorption by poly(silmethylenes)

# publications[].label
Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State.

# publications[].label
Development of the TraPPE-CG force field

# publications[].label
Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures

# publications[].label
EQUATION OF STATE DESCRIPTION OF THERMODYNAMIC PROPERTIES OF NEAR-CRITICAL AND SUPERCRITICAL WATER

# publications[].label
THERMODYNAMICS OF LEWIS ACID-BASE MIXTURES

# publications[].label
European federation of chemical engineering-working party on thermodynamics and transport properties

# publications[].label
Recent Advances in Experimental Measurements of Mixed-Gas Three-Phase Hydrate Equilibria for Gas Mixture Separation and Energy-Related Applications

# publications[].label
Nonrandom hydrogen-bonding model of fluids and their mixtures. 2. Multicomponent mixtures

# publications[].label
Modeling of liquid-liquid phase equilibria in aqueous solutions of poly(ethylene glycol) with a UNIFAC-based model

# publications[].label
Rigorous Phase Equilibrium Calculation Methods for Strong Electrolyte Solutions: The Isothermal Flash

# publications[].label
Inductive Construction of 2-Connected Graphs for Calculating the Virial  Coefficients

# publications[].label
Defining New Limits in Gas Separations Using Modified ZIF Systems.

# publications[].label
Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties

# publications[].label
Atomistic simulation of poly(dimethylsiloxane) permeability properties to gases and n-alkanes

# publications[].label
Evaluation of Statistical Associating Fluid Theory (SAFT) and Perturbed Chain-SAFT Equations of State for the Calculation of Thermodynamic Derivative Properties of Fluids Related to Carbon Capture and Sequestration

# publications[].label
Transport Properties of Shale Gas in Relation to Kerogen Porosity

# publications[].label
Delayed Linker Addition (DLA) Synthesis for Hybrid SOD ZIFs with Unsubstituted Imidazolate Linkers for Propylene/Propane and nButane/iButane Separations

# publications[].label
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.

# publications[].label
Calculation of the phase envelope of multicomponent mixtures with the bead spring method

# publications[].label
Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water.

# publications[].label
Predictions of water/oil interfacial tension at elevated temperatures and pressures: A molecular dynamics simulation study with biomolecular force fields

# publications[].label
Prediction of microscopic structure and physical properties of complex fluid mixtures based on molecular simulation

# publications[].label
Transport properties of silmethylene homo-polymers and random copolymers: experimental measurements and molecular simulation

# publications[].label
Mesoscopic simulations of T-Induced solidification in dense suspensions of ultrasoft supramolecules

# publications[].label
Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane

# publications[].label
Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. Vapor-liquid equilibria

# publications[].label
Hydrogen storage in hydrates: Evaluation of different force-fields used in Monte Carlo simulations

# publications[].label
Cubic and Generalized van der Waals Equations of State

# publications[].label
Molecular Modeling of Double Retrograde Vaporization Using Monte Carlo Simulations and Equations of State.

# publications[].label
Molecular simulation of diffusion of hydrogen, carbon monoxide, and water in heavy n-alkanes.

# publications[].label
Storage of Methane in Clathrate Hydrates: Monte Carlo Simulations of sI Hydrates and Comparison with Experimental Measurements

# publications[].label
Equations of state for hydrogen bonding systems

# publications[].label
Delayed Linker Addition (DLA) Synthesis for Hybrid SOD ZIFs withUnsubstituted Imidazolate Linkers for Propylene/Propane and n-Butane/i-Butane Separations.

# publications[].label
Molecular dynamics simulation of structure, thermodynamic, dynamic and hydrocarbon permeability properties of silicon-containing elastomers with promising membrane material behavior

# publications[].label
Industrial use of thermodynamics workshop: Round table discussion on 8 July 2014

# publications[].label
The Effect of Binary Interaction Parameters and Induced Association on the Performance of the PC-SAFT Equation of State: Validation against a Benchmark Database of High-Quality Binary-System Data

# publications[].label
Atomistic Molecular Dynamics Simulations Of Transport Properties Of Co2 - H2o - Nacl Mixture At Conditions Relevant To Ccs Processes

# publications[].publisher
Hamad bin Khalifa University Press (HBKU Press)

# publications[].label
PHASE-EQUILIBRIA PREDICTION OF HYDROGEN-FLUORIDE SYSTEMS FROM AN ASSOCIATING MODEL

# publications[].label
Techno-economic assessment of CO2 Quality Effect on its Storage and Transport (CO2QUEST)

# publications[].publisher
Hamad bin Khalifa University Press (HBKU Press)

# publications[].label
Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models.

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

# publications[].label
On the Efficient Separation of Gas Mixtures with the Mixed-Linker Zeolitic-Imidazolate Framework-7-8.

# publications[].label
Two-body perturbation theory versus first order perturbation theory: A comparison based on the square-well fluid.

# publications[].label
Influence of combining rules on the cavity occupancy of clathrate hydrates using van der Waals-Platteeuw-theory-based modelling

# publications[].label
Extended statistical associating fluid theory (SAFT) equations of state for dipolar fluids

# publications[].label
Molecular dynamics simulations of electric field poled nonlinear optical chromophores incorporated in a polymer matrix

# publications[].label
Equations of state for hydrogen bonding systems

# publications[].label
Identification of conditions for increased methane storage capacity in sII and sH clathrate hydrates from Monte Carlo simulations

# publications[].label
Structural and dynamical analysis of monodisperse and polydisperse colloidal systems.

# publications[].label
Characterization of Water Solubility in n-Octacosane Using Raman Spectroscopy.

# publications[].label
Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane.

# publications[].label
Rapid one-pot microwave-assisted synthesis and defect engineering of UiO-66 for enhanced CO 2 capture

# publications[].label
Atomistic Simulations of Clathrate Hydrates

# publications[].label
Thermodynamics of sorption of hydrocarbons in novel silmethylene rubbers.

# publications[].label
Monte Carlo simulation of the phase behavior of model dendrimers

# publications[].label
Industrial Requirements for Thermodynamic and Transport Properties: 2020.

# publications[].label
Associating models and mixing rules in equations of state for water/hydrocarbon mixtures

# publications[].label
Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations (vol 39, pg 1135, 2013)

# publications[].label
Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix

# publications[].label
On the calculation of the chemical potential using the particle deletion scheme

# publications[].label
Atomistic molecular dynamics simulations of CO diffusivity in HO for a wide range of temperatures and pressures.

# publications[].label
On the validity of the Stokes-Einstein relation for various water force fields

# publications[].label
Modeling the phase behavior in mixtures of pharmaceuticals with liquid or supercritical solvents.

# publications[].label
Properties and Phase Equilibria for Product and Process Design

# publications[].label
Novel Monte Carlo molecular simulation scheme using identity-altering elementary moves for the calculation of structure and thermodynamic properties of polyolefin blends

# publications[].label
A Practical Methodology to Estimate the H-2 Storage Capacity of Pure and Binary Hydrates Based on Monte Carlo Simulations

# publications[].label
Thermodynamic interpolation for the simulation of two-phase flow of non-ideal mixtures

# publications[].label
Data mining for predicting gas diffusivity in zeolitic-imidazolate frameworks (ZIFs)

# publications[].label
Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field.

# publications[].label
Influence of combining rules on the cavity occupancy of clathrate hydrates by Monte Carlo simulations

# publications[].label
Phase equilibria in binary mixtures of propane and phenanthrene: Measurements and modeling

# publications[].label
Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates.

# publications[].label
Thermodynamics of chain fluids from atomistic simulation: A test of the chain increment method for chemical potential

# publications[].label
Molecular Modeling of Thermodynamic and Transport Properties for CO2 and Aqueous Brines.

# publications[].label
Molecular modeling of imidazolium-based [Tf2N-] ionic liquids: microscopic structure, thermodynamic and dynamic properties, and segmental dynamics.

# publications[].label
Ab initio calculations and molecular dynamics simulations for imidazolium - [Tf2N] ionic liquids: Microscopic structure and thermodynamic properties

# publications[].label
The International Computational Science and Engineering Conference

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

# publications[].label
Natural Gas Processing from Midstream to Downstream

# publications[].label
Equations of state: From the ideas of van der Waals to association theories

# publications[].label
Molecular simulation of alpha-olefins using a new united-atom potential model: Vapor-liquid equilibria of pure compounds and mixtures

# publications[].label
A study of the dynamic response of emergency shutdown valves following full bore rupture of gas pipelines

# publications[].label
Molecular Simulation of n-Octacosane-Water Mixture in Titania Nanopores at Elevated Temperature and Pressure

# publications[].label
ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations

# publications[].label
1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies.

# publications[].label
Anisotropic parallel self-diffusion coefficients near the calcite surface: A molecular dynamics study.

# publications[].label
A survey of thermodynamics and transport properties in chemical engineering education in Europe and the USA

# publications[].label
Optimization of intermolecular potential parameters for the CO2/H2O mixture.

# publications[].label
Enthalpy of dissociation of methane hydrates at a wide pressure and temperature range

# publications[].label
Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

# publications[].label
MODELING THE THERMODYNAMIC PROPERTIES OF CFC AND HCFC COMPOUNDS, AND THE VAPOR-LIQUID-EQUILIBRIA OF CFC AND HCFC MIXTURES AND CFC HCFC HYDROCARBON MIXTURES, WITH THE PERTURBED ANISOTROPIC CHAIN THEORY (PACT)

# publications[].label
Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

# publications[].label
Molecular dynamics simulation of electrolyte solutions confined by calcite mesopores

# publications[].label
Diffusion of Fluids Confined in Carbonate Minerals: A Molecular Dynamics Simulation Study for Carbon Dioxide and Methane-Ethane Mixture within Calcite

# publications[].label
Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids.

# publications[].label
Methane solubility in aqueous solutions under two-phase (H-L-W) hydrate equilibrium conditions

# publications[].label
Phase Equilibria in Binary Mixtures of Propane and Phenanthrene: Experimental Data and Modeling with the GC-EoS

# publications[].label
Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory

# publications[].label
Evaluation of Cubic, SAFT, and PC-SAFT Equations of State for the Vapor-Liquid Equilibrium Modeling of CO2 Mixtures with Other Gases

# publications[].label
Thermodynamics 2015 Conference Copenhagen, Denmark, 15-18 September 2015 FOREWORD

# publications[].label
Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling

# publications[].label
Modeling the Solid-Liquid Equilibrium in Pharmaceutical-Solvent Mixtures: Systems with Complex Hydrogen Bonding Behvaior

# publications[].label
Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*

# publications[].label
Atomistic Molecular Dynamics Simulations of H2O Diffusivity in Liquid and Supercritical CO2 (vol 113, pg 2805, 2015)

# publications[].label
Evaluation of the Efficiency of Clathrate Hydrates in Storing Energy Gases

# publications[].label
Adsorption of N-2, CH4, CO and CO2 gases in single walled carbon nanotubes: A combined experimental and Monte Carlo molecular simulation study

# publications[].label
Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations

# publications[].label
Efficient and robust methods for direct saturation point calculations

# publications[].label
The Role of Molecular Thermodynamics and Simulation in Natural Gas Sustainable Processes

# publications[].label
Structure and volumetric properties of linear and triarm star polyethylenes from atomistic Monte Carlo simulation using new internal rearrangement moves

# publications[].label
Molecular Dynamics Simulation of n-Alkanes and CO2 Confined by Calcite Nanopores

# publications[].label
FIRE AND EXPLOSION MODELLING FOLLOWING THE ACCIDENTAL FAILURE OF HIGH PRESSURE ETHYLENE TRANSPORTATION PIPELINES

# publications[].label
Monte Carlo simulation studies of clathrate hydrates: A review

# publications[].label
Effect of Langmuir constants on hydrate equilibrium calculations

# publications[].label
Direct phase coexistence molecular dynamics study of the phase equilibria of the ternary methane-carbon dioxide-water hydrate system.

# publications[].label
A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state

# publications[].label
Analysis of the heterogeneous dynamics of imidazolium-based [Tf2N-] ionic liquids using molecular simulation

# publications[].label
Modeling fluid phase transition effects on dynamic behavior of ESDV

# publications[].label
Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids

# publications[].label
Evaluation of SAFT and PC-SAFT models for the description of homo- and co-polymer solution phase equilibria

# publications[].label
Amorphous and crystalline states of ultrasoft colloids: a molecular dynamics study

# publications[].label
The Role of Molecular Thermodynamics in Developing Industrial Processes and Novel Products That Meet the Needs for a Sustainable Future

# publications[].tags
9 Industry, Innovation and Infrastructure

# publications[].label
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

# publications[].label
Fast numerical simulation for full bore rupture of pressurized pipelines

# publications[].label
Polyimide Polymer Simulations through Coarse-Grained Modeling: Prediction of Structure, Physical Properties, and Gas Separation Properties.

# publications[].label
Multi-scale modeling of structure, dynamic and thermodynamic properties of imidazolium-based ionic liquids: Ab initio DFT calculations, molecular simulation and equation of state predictions

# publications[].label
CO2PipeHaz: quantitative hazard assessment for next generation CO2 pipelines

# publications[].label
Molecular Understanding of Enhanced Hydrocarbon Recovery Processes: Role of Local Self-Diffusion Coefficients of Complex Mixtures

# publications[].label
Model development for the gas-to-liquid process based on molecular simulation and experimental measurements of physical properties

# publications[].label
Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation

# publications[].label
Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations.

# publications[].label
Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

# publications[].label
EFFECT OF HARD-SPHERE STRUCTURE ON PURE-COMPONENT EQUATION OF STATE CALCULATIONS

# publications[].label
Thermodynamic parameters of hydrocarbon sorption by poly(silmethylenes)

# publications[].label
Equation-of-State Modeling of Solid Liquid Gas Equilibrium of CO2 Binary Mixtures

# publications[].label
Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane-ethane mixture within calcite

# publications[].label
Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions

# publications[].label
CHEMICAL, QUASI-CHEMICAL AND PERTURBATION THEORIES FOR ASSOCIATING FLUIDS

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Gas Solubility in Aqueous Solutions Under Two-Phase (HLw) Hydrate Equilibrium Conditions

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DENSITY-TUNED POLYOLEFIN PHASE-EQUILIBRIA .2. MULTICOMPONENT SOLUTIONS OF ALTERNATING POLY(ETHYLENE PROPYLENE) IN SUBCRITICAL AND SUPERCRITICAL OLEFINS - EXPERIMENT AND SAFT MODEL

# publications[].label
Molecular simulation of the phase equilibria of 1-olefin systems.

# publications[].label
Diffusivities of Ternary Mixtures of n-Alkanes with Dissolved Gases by Dynamic Light Scattering.

# publications[].label
A View on the Future of Applied Thermodynamics

# publications[].label
Diffusion in Homogeneous and in Inhomogeneous Media: A New Unified Approach.

# publications[].label
TPC-PSAFT modeling of gas solubility in imidazolium-based ionic liquids

# publications[].label
Statistical associating fluid theory: A successful model for the calculation of thermodynamic and phase equilibrium properties of complex fluid mixtures

# publications[].label
Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization

# publications[].label
Molecular Modeling of Gas Treatment Processes with Emphasis to GTL Process

# publications[].label
Thermodynamics 2011 Conference Athens, Greece, 31 August-3 September 2011 http://www.thermodynamics2011.org/ FOREWORD

# publications[].label
An experimental investigation of the foam enhanced oil recovery process for a dual porosity and heterogeneous carbonate reservoir under strongly oil-wet condition

# publications[].label
CO2 selective metal organic framework ZIF-8 modified through ionic liquid encapsulation: A computational study

# publications[].label
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

# publications[].label
A transient outflow model for pipeline puncture

# publications[].label
Self-diffusion coefficients of the binary (H2O + CO2) mixture at high temperatures and pressures

# publications[].label
Molecular Simulation Methods for CO2 Capture and Gas Separation with Emphasis on Ionic Liquids

# publications[].label
Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

# publications[].label
HYDROGEN-BONDING IN POLYMER SOLVENT MIXTURES

# publications[].label
WATER-SALT PHASE-EQUILIBRIA AT ELEVATED-TEMPERATURES AND PRESSURES - MODEL DEVELOPMENT AND MIXTURE PREDICTIONS

# publications[].label
Modeling of physical properties and vapor - liquid equilibrium of ethylene and ethylene mixtures with equations of state

# publications[].label
Coarse-Grained Molecular Dynamics Simulation of Cobalt Nanoparticle in the n-Octacosane-Water Mixture: The Effect of Water Concentration and Nanoparticle Size

# publications[].label
Solubility of Methane and Carbon Dioxide in the Aqueous Phase of the Ternary (Methane plus Carbon Dioxide plus Water) Mixture: Experimental Measurements and Molecular Dynamics Simulations

# publications[].label
MEAN FIELD CALCULATIONS OF THERMODYNAMIC PROPERTIES OF SUPERCRITICAL FLUIDS

# publications[].label
An integrated, multi-scale modelling approach for the simulation of multiphase dispersion from accidental CO2 pipeline releases in realistic terrain

# publications[].label
Modeling the phase equilibria of a H2O-CO2 mixture with PC-SAFT and tPC-PSAFT equations of state

# publications[].label
Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations.

# publications[].label
THERMODYNAMIC INCONSISTENCIES IN AND ACCURACY OF CHEMICAL-EQUATIONS OF STATE FOR ASSOCIATING FLUIDS

# publications[].label
Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields.

# publications[].label
Molecular simulation of the hydration Gibbs energy of barbiturates

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

# publications[].label
CLOSED-FORM EXPRESSIONS FOR CHEMICAL THEORY OF ASSOCIATING MIXTURES

# publications[].label
Limits of Free Energy Computation for Protein-Ligand Interactions.

# publications[].label
Water/hydrocarbon phase equilibria using the thermodynamic perturbation theory

# publications[].label
Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study.

# publications[].label
Atomistic simulation of poly(dimethylsiloxane): Force field development, structure, and thermodynamic properties of polymer melt and solubility of n-alkanes, n-perfluoroalkanes, and noble and light gases

# publications[].label
Development of a novel experimental apparatus for hydrate equilibrium measurements

# publications[].label
Molecular simulation of phase equilibria for water-methane and water-ethane mixtures

# publications[].label
Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations

# publications[].label
CO(2)QUEST: Techno-economic assessment of CO2 quality effect on its storage and transport

# publications[].label
Temperature-induced crystallization in concentrated suspensions of multiarm star polymers: a molecular dynamics study.

# publications[].label
A systematic DFT study of structure and electronic properties of titanium dioxide.

# publications[].label
Engineering a molecular model for water phase equilibrium over a wide temperature range

# publications[].label
Construction of phase envelopes for binary and multicomponent mixtures with Euler-Newton predictor-corrector methods

# publications[].label
Polymer enhanced foam for improving oil recovery in oil-wet carbonate reservoirs: A proof of concept and insights into the polymer-surfactant interactions

# publications[].label
Thermodynamics of pharmaceuticals: Prediction of solubility in pure and mixed solvents with PC-SAFT

# publications[].label
Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations

# publications[].label
Modeling of fluid phase equilibria with two thermodynamic theories: Non-random hydrogen bonding (NRHB) and statistical associating fluid theory (SAFT)

# publications[].label
Cobalt-Based ZIF Composite Membranes: In Situ Defect Engineering for Enhanced Water Stability and Gas Separation.

# publications[].label
Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity.

# publications[].label
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach.

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

# publications[].label
Storage of H-2 in Clathrate Hydrates: Evaluation of Different Force-Fields used in Monte Carlo Simulations

# publications[].label
Molecular dynamics simulation of the n-octacosane-water mixture confined in hydrophilic and hydrophobic mesopores: The effect of oxygenates

# publications[].label
THERMODYNAMIC INCONSISTENCIES IN AND ACCURACY OF CHEMICAL-EQUATIONS OF STATE FOR ASSOCIATING FLUIDS - COMMENTS

# publications[].label
Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

# publications[].label
Phase equilibrium of colloid systems with particle size dispersity: A Monte Carlo study

# publications[].label
Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation.

# publications[].label
Atomistic simulation of the sorption of small gas molecules in polyisobutylene

# publications[].label
Molecular simulation of structure and thermodynamic properties of pure tri- and tetra-ethylene glycols and their aqueous mixtures

# publications[].label
Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

# publications[].label
Phase equilibrium calculations for multi-component polar fluid mixtures with tPC-PSAFT

# publications[].label
Molecular Thermodynamic Models for CO2 and Mixtures: Recent Developments and Applications for Process Design

# publications[].label
Modeling of the carbon dioxide solubility in imidazolium-based ionic liquids with the tPC-PSAFT equation of state.

# publications[].label
Atomistic and Coarse-Grained Simulations of Bulk Amorphous Amylose Above and Below the Glass Transition

# publications[].label
Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.

# publications[].label
Using clathrate hydrates for gas storage and gas-mixture separations: experimental and computational studies at multiple length scales

# publications[].label
PHASE-BEHAVIOR OF LCST AND UCST SOLUTIONS OF BRANCHY COPOLYMERS - EXPERIMENT AND SAFT MODELING

# publications[].label
Evaluation of the truncated perturbed chain-polar statistical associating fluid theory for complex mixture fluid phase equilibria

# publications[].label
Unexpectedly High Propylene/Propane Separation Performance of Asymmetric Mixed-Matrix Membranes through Additive-Assisted In Situ ZIF-8 Filler Formation: Experimental and Computational Studies.

# researcherOn[].label
Innovative Asymmetric Mixed Matrix Hollow Fiber Membranes for Gas Mixture Separation

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].label
Design and Optimization of Highly Productive Zeolitic Imidazolate Framework, ZIF-8, Membranes For Industrial Propylene/Propane Separations

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].label
Design and manufacturing of a hydrogen permeation cell for hydrogen embrittlement research studies

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].label
Advanced air dehumidification membranes for energy efficient membrane-based air-cooling process

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].label
Effect of moisture content and particle size on the explosive properties of sulfur dusts

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].label
Development of a State-of-the-Art Thermodynamic Model for Mixtures Containing Water, Carbon Dioxide, Salts and Hydrocarbons in Bulk and in Confinement

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# organizations[]
Texas A&M Engineering Experiment Station (TEES)

# schools[]
Texas A&M Engineering Experiment Station (TEES)

# etdChairOf[].label
Costandy, Joseph GN (2015-08). Prediction of the Three-Phase Coexistence Conditions of Pure Methane and Carbon Dioxide Hydrates Using Molecular Dynamics Simulations. Master's Thesis.

# etdChairOf[].label
Dawass, Noura A (2016-05). Thermodynamic Modeling of Fluids Confined in Porous Media. Master's Thesis.

# etdChairOf[].label
Mohamed, Amro Mamoon Osman (2018-05). CO2 Selective Metal Organic Framework ZIF-8 Modified Through IL Encapsulation: A Computational Study. Master's Thesis.

# etdChairOf[].label
El Meragawi, Sally (2015-08). Modeling of Thermodynamic Properties and Phase Equilibria of Multicomponent Systems Related to the Oil and Gas Industry using the PC-SAFT Equation of State. Master's Thesis.

# etdChairOf[].label
Selam, Muaz Ahmed (2017-08). Modeling Electrolyte Solutions in a Statistical Associating Fluid Theory (SAFT) Framework. Master's Thesis.