A5070826609- Methane Hydrates and Related Phenomena
- Spacecraft and Cryogenic Technologies
- Phase Equilibria and Thermodynamics
- Carbon Dioxide Capture Technologies
- CO2 Sequestration and Geologic Interactions
- Hydrocarbon exploration and reservoir analysis
- Atmospheric and Environmental Gas Dynamics
- Lattice Boltzmann Simulation Studies
- Zeolite Catalysis and Synthesis
- Process Optimization and Integration
- Gas Dynamics and Kinetic Theory
- Groundwater flow and contamination studies
- Quantum, superfluid, helium dynamics
- Chemical Looping and Thermochemical Processes
- Heat and Mass Transfer in Porous Media
- High-pressure geophysics and materials
- Diamond and Carbon-based Materials Research
- Calcium Carbonate Crystallization and Inhibition
- Arctic and Antarctic ice dynamics
- Aerosol Filtration and Electrostatic Precipitation
- Chemistry and Chemical Engineering
- Particle Dynamics in Fluid Flows
- NMR spectroscopy and applications
- Ionic liquids properties and applications
- Plasma Diagnostics and Applications
Titan Cement (Greece)
2022-2025
Texas A&M University at Qatar
2015-2022
National Centre of Scientific Research "Demokritos"
2018-2022
Centre for Research and Technology Hellas
2022
Universitat Politècnica de Catalunya
2021
Barcelona Supercomputing Center
2021
Foundation for Research and Technology Hellas
2007-2012
University of Patras
2009-2012
The direct phase coexistence method is used for the determination of three-phase line sI methane hydrates. Molecular dynamics (MD) simulations are carried out in isothermal-isobaric ensemble order to determine temperature (T3) at four different pressures, namely, 40, 100, 400, and 600 bar. Methane bubble formation that results supersaturation water with generally avoided. observed stochasticity hydrate growth dissociation processes, which can be misleading T3, treated long range 1000-4000 ns...
The direct phase coexistence methodology was used to predict the three-phase equilibrium conditions of carbon dioxide hydrates. Molecular dynamics simulations were performed in isobaric–isothermal ensemble for determination temperature (T3) dioxide–water system, at pressures range 200–5000 bar. relative importance water–water and water–guest interactions prediction T3 is investigated. modeled through use TIP4P/Ice TIP4P/2005 force fields. TraPPE field dioxide, probed modification...
The adsorption behavior inside kaolinite mesopores of aqueous solutions various salts and additives is investigated using Molecular Dynamics simulations. In particular, we examine the combinations water + salt, additive, salt additive mixtures, where are NaCl, CsCl, SrCl2, RaCl2 methanol citric acid. Citric acid modeled in two forms, namely, fully protonated (H3A) deprotonated (A3–), latter being prevalent neutral pH conditions, accordance with structure employed. force fields used for...
Grown mixed carbon dioxide–methane hydrate with molecular dynamics.
HERCCULES is an Innovation Action under the Horizon Europe research programme aimed at demonstrating, for first time, feasibility of entire CCUS chain in southern TRL 7-8. The project focuses mainly on decarbonizing two strategic clusters northern Italy and Greece, specifically targeting hard-to-abate sectors: cement production energy from waste. To achieve this goal, significant effort being directed towards piloting demonstration activities. Three CO2 capture pilots are currently design...
We report extensive molecular dynamics simulation results of pure methane and carbon dioxide hydrates at pressure temperature conditions that are interest to various practical applications. focus on the calculation lattice constants two their dependence temperature. The calculated correlated using second order polynomials which functions either or pressure. Finally, obtained correlations used in calculate derivative properties, namely isothermal compressibility isobaric thermal expansion...
We introduce a simple correction to the calculation of lattice constants fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using TIP4PQ/2005 water force field. The corrected subsequently used in order obtain isobaric thermal expansion coefficients gas exhibit trend is significantly closer experimental behavior than previously reported studies.
New experimental measurements (at 10 MPa and 323.15 K) molecular dynamics (MD) simulations K, 50 344.25 375.5 are reported in order to measure/predict the aqueous solubilities of ternary methane–carbon dioxide–water system under two-phase (vapor–liquid) equilibrium conditions. The TIP4P/ice, TraPPE-UA, OPLS-UA force fields for water, carbon dioxide, methane, respectively, used, according modifications introduced recent study by Michalis et al. (Phys. Chem. Phys., 2016, 18, 23538–23548)...
Clathrate hydrates have characteristic properties that render them attractive for a number of industrial applications. Of particular interest are the following two cases: (i) incorporation large amounts gas molecules into solid structure has resulted in considering as possible material storage/transportation energy or environmental gases, and (ii) selective guest gas-mixture separations. For proper design such applications, it is essential to know accurately thermodynamic, structural...
We report the three-phase (hydrate-liquid water-vapor) equilibrium conditions of hydrogen-water binary system calculated with molecular dynamics simulations via direct phase coexistence approach. A significant improvement ∼10.5 K is obtained in current study, over earlier simulation attempts, by using a combination modifications related to hydrogen model that include (i) Lennard-Jones parameters are function temperature and (ii) water-guest energy interaction optimized further...
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit agglomeration sII hydrate particles was assessed. The simulations were carried out using steered non-steered molecular dynamics (MD), simulating coalescence process a slab water droplet, covered with molecules. surfactants ranked according free energy calculations (steered MD) number events (non-steered MD). work based on rocking cell measurements, determining minimum effective...
The effects of mixing within pore or fracture intersections on dispersion in porous media are investigated through the development and use different simulation techniques that play particular attention to flow field mass transport details inside intersection region. an orthogonal is computed using a lattice Boltzmann technique. Particle trajectories taking into account both convection molecular diffusion allow calculation transverse longitudinal coefficients over wide range Peclet number...
Methane hydrates are encountered in a plethora of industrial and geological or environmental applications. In the current study, we present novel methodology which is based on molecular dynamics simulations for calculation enthalpy enclathration sI methane hydrates. Simulations performed along three-phase (Hydrate – Liquid water Vapour; H–Lw–V) equilibrium line temperature range 274–310 K. The takes into account two different types cages that hydrate provides results both cages, while it...