Search results for: G. Economou

Items from 1 to 20 out of 120 results

article

A systematic DFT study of structure and electronic properties of titanium dioxide

Asma Marzouk, Konstantinos D. Papavasileiou, Loukas D. Peristeras, Leendert Bezemer, more

Journal of Computational Chemistry > 45 > 25 > 2153 - 2166

DFT functionals are of paramount importance for an accurate electronic and structural description of transition metal systems. In this work, a systematic analysis using some well‐known and commonly used DFT functionals is performed. A comparison of the structural and energetic parameters calculated with the available experimental data is made in order to find the adequate functional for an accurate...

article

Delayed Linker Addition (DLA) Synthesis for Hybrid SOD ZIFs with Unsubstituted Imidazolate Linkers for Propylene/Propane and n‐Butane/i‐Butane Separations

Febrian Hillman, Mohamad Rezi Abdul Hamid, Panagiotis Krokidas, Salvador Moncho, more

Angewandte Chemie International Edition > 60 > 18 > 10103 - 10111

We present a novel synthesis strategy termed delayed linker addition (DLA) to synthesize hybrid zeolitic‐imidazolate frameworks containing unsubstituted imidazolate linkers (Im) with SOD topology (hereafter termed Im/ZIF‐8). Im linker incorporation can create larger voids and apertures, which are important properties for gas storage and separation. To date, there have been only a handful of reports...

article

Delayed Linker Addition (DLA) Synthesis for Hybrid SOD ZIFs with Unsubstituted Imidazolate Linkers for Propylene/Propane and n‐Butane/i‐Butane Separations

Febrian Hillman, Mohamad Rezi Abdul Hamid, Panagiotis Krokidas, Salvador Moncho, more

Angewandte Chemie > 133 > 18 > 10191 - 10199

article

3D shape classification with NNLS coding and optimal projections technique

F. Fotopoulou, S. Oikonomou, G. Economou

Multimedia Tools and Applications > 2019 > 78 > 24 > 34689- 34706

Using graph-based encoding techniques and well-known shape descriptors a framework is presented here which is checked for 3D shape classification performance. A data-driven feature extraction procedure, taking the form of a simple projection operator, is in the core of our framework. Provided a shape database, a graph encapsulating the structural relationships among all the available shapes is first...

article

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

Ilias K. Nikolaidis, Ali Poursaeidesfahani, Zsolt Csaszar, Mahinder Ramdin, more

AIChE Journal > 65 > 2 > 792 - 803

Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n‐alkanes, for a wide range of temperatures and pressures, to obtain sufficient VLE data for the...

article

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

Amro Mohamed, Panagiotis Krokidas, Ioannis G. Economou

Journal of Computational Science > 2018 > 27 > C > 183-191

Nano-scale porous solids are alternate candidates for CO₂ handling towards the development of materials for post-combustion CO₂ capture with low energy demands and milder operating conditions. Zeolitic imidazolate framework-8 (ZIF-8) is one of the most investigated Metal Organic Frameworks (MOFs) for separation of gas mixtures. In this work, we investigate a new approach of tailoring MOF separation...

article

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

Nikolaos I. Papadimitriou, Ioannis N. Tsimpanogiannis, Ioannis G. Economou, Athanassios K. Stubos

The Journal of Chemical Thermodynamics > 2018 > 117 > C > 128-137

The current study utilizes Grand Canonical Monte Carlo simulations in order to calculate the amount of methane gas that can be stored inside hydrate structures sII and sH. The temperature and pressure conditions examined include those of interest to the industrial methane transportation, and the storage of methane in industrial settings or naturally-occurring hydrate deposits. To this purpose, the...

article

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

Panagiotis Kastanidis, George E. Romanos, Athanassios K. Stubos, Ioannis G. Economou, more

Fluid Phase Equilibria > 2017 > 451 > C > 96-105

Experimental measurements are reported for the ternary methane + carbon dioxide + water mixture under three-phase hydrate equilibrium conditions utilizing a recently-introduced experimental apparatus. In addition to measuring the three-phase equilibrium pressure and temperature conditions, vapor and liquid phase analysis measurements are also reported. In particular, we performed gas chromatographic...

article

Thermodynamic interpolation for the simulation of two-phase flow of non-ideal mixtures

S. Brown, L.D. Peristeras, S. Martynov, R.T.J. Porter, more

Computers & Chemical Engineering > 2016 > 95 > C > 49-57

This paper describes the development and application of a technique for the rapid interpolation of thermodynamic properties of mixtures for the purposes of simulating two-phase flow. The technique is based on adaptive inverse interpolation and can be applied to any Equation of State and multicomponent mixture. Following analysis of its accuracy, the method is coupled with a two-phase flow model, based...

article

Techno-economic assessment of CO2 quality effect on its storage and transport: CO2QUEST

Richard T.J. Porter, Haroun Mahgerefteh, Solomon Brown, Sergey Martynov, more

International Journal of Greenhouse Gas Control > 2016 > 54 > P2 > 662-681

This paper provides an overview of the aims, objectives and the main findings of the CO₂QUEST FP7 collaborative project, funded by the European Commission and designed to address the fundamentally important and urgent issues regarding the impact of the typical impurities in CO₂ streams captured from fossil fuel power plants and other CO₂ intensive industries on their safe and economic pipeline transportation...

article

Development of a novel experimental apparatus for hydrate equilibrium measurements

Panagiotis Kastanidis, George E. Romanos, Vasileios K. Michalis, Ioannis G. Economou, more

Fluid Phase Equilibria > 2016 > 424 > C > 152-161

A novel experimental apparatus was designed and constructed for measuring the three-phase equilibrium conditions of pure gas and gas mixture hydrates. The experimental apparatus can operate at pressures up to 20 MPa. The different parts of the experimental set-up are discussed and analyzed. Calibration issues are addressed and validation experimental measurements are reported at pressure conditions...

article

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

Sally El Meragawi, Nikolaos I. Diamantonis, Ioannis N. Tsimpanogiannis, Ioannis G. Economou

Fluid Phase Equilibria > 2016 > 413 > C > 209-219

In this work, the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) and the Peng–Robinson (PR) cubic equation of state are coupled with the van der Waals–Platteeuw theory in order to calculate the hydrate phase equilibria for different pure gases, including CH₄, C₂H₆, C₃H₈, iC₄H₁₀, CO₂, N₂, Ar, O₂ and H₂S, as well as representative binary, ternary and quaternary mixtures of these gases...

article

Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory

Hao Jiang, Athanassios Z. Panagiotopoulos, Ioannis G. Economou

Geochimica et Cosmochimica Acta > 2016 > 176 > C > 185-197

Statistical associating fluid theory (SAFT) is used to model CO₂ solubilities in single and mixed electrolyte solutions. The proposed SAFT model implements an improved mean spherical approximation in the primitive model to represent the electrostatic interactions between ions, using a parameter K to correct the excess energies (“KMSA” for short). With the KMSA formalism, the proposed model is able...

article

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

Ilias K. Nikolaidis, Ioannis G. Economou, Georgios C. Boulougouris, Loukas D. Peristeras

AIChE Journal > 62 > 3 > 868 - 879

A robust numerical scheme for the calculation of constant composition (isoplethic) phase diagrams of complex multicomponent mixtures is presented. The scheme refers to the sequential calculation of the phase envelope of a mixture by guiding the estimation for the equilibrium curve via the introduction of a “spring” that sets the slope value of the modified tangent plane distance with respect to either...

article

Self-diffusion coefficients of the binary (H2O+CO2) mixture at high temperatures and pressures

Othonas A. Moultos, Ioannis N. Tsimpanogiannis, Athanassios Z. Panagiotopoulos, Ioannis G. Economou

The Journal of Chemical Thermodynamics > 2016 > 93 > C > 424-429

An extensive study of the self-diffusion coefficients in the (H₂O+CO₂) mixture was carried out using atomistic molecular dynamics simulations. The conditions studied cover a wide range of temperatures (323.15K⩽T⩽1023.15K) and pressures (200MPa⩽P⩽1000MPa), of interest for geological and carbon sequestration applications. A combination of simple but accurate point charge force fields was employed, specifically...

article

Molecular dynamics simulations of the diffusion coefficients of light n-alkanes in water over a wide range of temperature and pressure

Vasileios K. Michalis, Othonas A. Moultos, Ioannis N. Tsimpanogiannis, Ioannis G. Economou

Fluid Phase Equilibria > 2016 > 407 > C > 236-242

The diffusion coefficients of the first five n-alkanes in water at infinite dilution have been obtained from molecular dynamics simulations over a wide range of temperatures at 0.1MPa and additionally, for methane and n-butane, at higher pressures up to 200MPa. Comparison with available experimental data provides confidence in the accuracy of the predictions using the TIP4P/2005 model for water and...

article

Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations

Zoi Α. Makrodimitri, Andreas Heller, Thomas M. Koller, Michael H. Rausch, more

The Journal of Chemical Thermodynamics > 2015 > 91 > C > 101-107

The viscosity of pure n-alkanes and n-alkane mixtures was studied by molecular dynamics (MD) simulations using the Green–Kubo method. n-Alkane molecules were modeled based on the Transferable Potential for Phase Equilibria (TraPPE) united atom force field. MD simulations at constant number of molecules or particles, volume and temperature (NVT) were performed for n-C₈ up to n-C₉₆ at different temperatures...

chapter

Color image filtering using generalized cost functions

D. Sindoukas, S. Fotopoulos, G. Economou

1996 8th European Signal Processing Conference (EUSIPCO 1996) > 1 - 4

1996 8th European Signal Processing Conference (EUSIPCO 1996)

The concept of cost function (CF) in the context of image filtering is put under investigation in this work. Optimal behaviour of the resulting filters in respect with noise attenuation and edge preservation is sought through the minimization of these functions. This behaviour can be controlled by proper adjustment of certain parameters in some cases. Function combinations are also considered. Finally,...

chapter

Multichannel distance filtering of seismic electric signals

G. Economou, A. Ifantis, D. Sindoukas

1996 8th European Signal Processing Conference (EUSIPCO 1996) > 1 - 4

1996 8th European Signal Processing Conference (EUSIPCO 1996)

A novel type of distance weighted multichannel filter is used to filter correlated multichannel 1-D seismic electric signals. These signals are weak, short time variations of the geoelectric field occurring prior to an earthquake. The new filters use intersample distances to compute coefficients. Both vector and componentwise correlation is utilised in the computation. The new composite distance filters...

chapter

Segmentation of color images using a hierarchical fuzzy region merging technique

S. Makrogiannis, G. Economou, E. Zigouris, S. Fotopoulos

2000 10th European Signal Processing Conference > 1 - 4

2000 10th European Signal Processing Conference

A novel hierarchical clustering method is presented in this work. It operates as a part of a split and merge segmentation scheme. The proposed technique incorporates the use of several color features to compare clusters in the RGB space and the flexibility of the fuzzy reasoning approach to accomplish satisfactory segmentation results. The boundary values of the fuzzy sets have been determined by...

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FEATURE EXTRACTION (6)
MOLECULAR DYNAMICS (6)
SAFT (6)
DIFFUSION COEFFICIENT (5)
GRAPH THEORY (5)
IMAGE RETRIEVAL (5)
SOLUBILITY (5)
DATABASES (4)
EQUATIONS OF STATE (4)
MINIMAL SPANNING TREE (4)
MOLECULAR SIMULATION (4)
CCS (3)
CONNECTIVITY GRAPH (3)
EXPERIMENTAL MEASUREMENT (3)
FUZZY LOGIC (3)
IMAGE CODING (3)
IMAGE COLOR ANALYSIS (3)
IMAGE SEGMENTATION (3)
NOISE (3)
NRHB (3)
PC-SAFT (3)
PHASE EQUILIBRIA (3)
VAN DER WAALS–PLATTEEUW THEORY (3)
VECTORS (3)
VISUAL DATABASES (3)
ASSOCIATING FLUIDS (2)
CARBON DIOXIDE (2)
CAVITY OCCUPANCY (2)
CLASSIFICATION ALGORITHMS (2)
CLUSTERING ALGORITHMS (2)
CO2 (2)
COLOR (2)
CORRELATION (2)
COST FUNCTION (2)
CPA (2)
DATA COMPRESSION (2)
DATA MINING (2)
DIFFUSION (2)
EDGE DETECTION (2)
FACE RECOGNITION (2)
FILTERING (2)
FILTERING THEORY (2)
FREE ENERGY CALCULATIONS (2)
FUZZY CLUSTERING (2)
GABOR FILTERS (2)
GAS SEPARATIONS (2)
HISTOGRAMS (2)
HYBRID METAL–ORGANIC FRAMEWORKS (2)
HYBRID ZEOLITIC–IMIDAZOLATE FRAMEWORKS (2)
HYDRATE EQUILIBRIA (2)
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WATER (2)
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INFONA - science communication portal

Search results for: G. Economou

A systematic DFT study of structure and electronic properties of titanium dioxide

Delayed Linker Addition (DLA) Synthesis for Hybrid SOD ZIFs with Unsubstituted Imidazolate Linkers for Propylene/Propane and n‐Butane/i‐Butane Separations

Delayed Linker Addition (DLA) Synthesis for Hybrid SOD ZIFs with Unsubstituted Imidazolate Linkers for Propylene/Propane and n‐Butane/i‐Butane Separations

3D shape classification with NNLS coding and optimal projections technique

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

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

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

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

Thermodynamic interpolation for the simulation of two-phase flow of non-ideal mixtures

Techno-economic assessment of CO2 quality effect on its storage and transport: CO2QUEST

Development of a novel experimental apparatus for hydrate equilibrium measurements

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

Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory

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

Self-diffusion coefficients of the binary (H2O+CO2) mixture at high temperatures and pressures

Molecular dynamics simulations of the diffusion coefficients of light n-alkanes in water over a wide range of temperature and pressure

Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations

Color image filtering using generalized cost functions

Multichannel distance filtering of seismic electric signals

Segmentation of color images using a hierarchical fuzzy region merging technique

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