Searched for: author%3A%22Moultos%2C+O.%22
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Fang, B. (author), Lü, Tao (author), Li, Wei (author), Moultos, O. (author), Vlugt, T.J.H. (author), Ning, Fulong (author)
Knowledge on the kinetics of gas hydrate dissociation in clay pores at static and dynamic fluid conditions is a fundamental scientific issue for improving gas production efficiency from hydrate deposits using thermal stimulation and depressurization respectively. Here, molecular dynamics simulations were used to investigate poly- and mono...
journal article 2024
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Lasala, Silvia (author), Samukov, Konstantin (author), Polat, H.M. (author), Lachet, Véronique (author), Herbinet, Olivier (author), Privat, Romain (author), Jaubert, Jean Noël (author), Moultos, O. (author), De Ras, Kevin (author), Vlugt, T.J.H. (author)
The use of reactive working fluids in thermodynamic cycles is currently being considered as an alternative to inert working fluids, because of the preliminarily attested higher energy-efficiency potential. The current needs to simulate their use in thermodynamic cycles, which may operate in liquid, vapour or vapour-liquid state, are an...
journal article 2024
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Hulikal Chakrapani, T. (author), Hajibeygi, H. (author), Moultos, O. (author), Vlugt, T.J.H. (author)
Thermodynamic factors for diffusion connect the Fick and Maxwell-Stefan diffusion coefficients used to quantify mass transfer. Activity coefficient models or equations of state can be fitted to experimental or simulation data, from which thermodynamic factors can be obtained by differentiation. The accuracy of thermodynamic factors determined...
journal article 2024
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Polat, H.M. (author), Lasala, Silvia (author), De Meyer, Frédérick (author), Houriez, Céline (author), Moultos, O. (author), Vlugt, T.J.H. (author)
We explore the impact of force field parameters and reaction equilibrium on the scaling behavior towards the critical point in reactive binary systems, focusing on NO <sub>2</sub>/N <sub>2</sub>O <sub>4</sub>. This system can be considered as a special single-component system since NO <sub>2</sub> and N <sub>2</sub>O <sub>4</sub> are in...
journal article 2024
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Habibi, P. (author), Polat, H.M. (author), Blazquez, Samuel (author), Vega, Carlos (author), Dey, P. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Non-polarizable force fields fail to accurately predict free energies of aqueous electrolytes without compromising the predictive ability for densities and transport properties. A new approach is presented in which (1) TIP4P/2005 water and scaled charge force fields are used to describe the interactions in the liquid phase and (2) an additional...
journal article 2024
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Price, Sebastian E.N. (author), Einen, Caroline (author), Moultos, O. (author), Vlugt, T.J.H. (author), Davies, Catharina de Lange (author), Eiser, Erika (author), Lervik, Anders (author)
Focused ultrasound has experimentally been found to enhance the diffusion of nanoparticles; our aim with this work is to study this effect closer using both experiments and non-equilibrium molecular dynamics. Measurements from single particle tracking of 40 nm polystyrene nanoparticles in an agarose hydrogel with and without focused...
journal article 2024
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Fang, B. (author), Moultos, O. (author), Lü, Tao (author), Sun, Jiaxin (author), Liu, Z. (author), Ning, Fulong (author), Vlugt, T.J.H. (author)
Hydrate dissociation is often accompanied by the formation of nanobubbles. Knowledge of the effects of nanobubbles on hydrate dissociation is essential for understanding the dynamic behavior of the hydrate phase change and improving the gas production efficiency. Here, molecular dynamics simulations were performed to study the methane hydrate...
journal article 2023
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Polat, H.M. (author), de Meyer, Frédérick (author), Houriez, Céline (author), Moultos, O. (author), Vlugt, T.J.H. (author)
We developed an open-source chemical reaction equilibrium solver in Python (CASpy, https://github.com/omoultosEthTuDelft/CASpy) to compute the concentration of species in any reactive liquid-phase absorption system. We derived an expression for a mole fraction-based equilibrium constant as a function of excess chemical potential, standard...
journal article 2023
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Ramdin, M. (author), Moultos, O. (author), van den Broeke, L.J.P. (author), Gonugunta, P. (author), Taheri, P. (author), Vlugt, T.J.H. (author)
Electrochemical reduction of carbon dioxide (CO<sub>2</sub>) to useful products is an emerging power-to-X concept, which aims to produce chemicals and fuels with renewable electricity instead of fossil fuels. Depending on the catalyst, a range of chemicals can be produced from CO<sub>2</sub> electrolysis at industrial-scale current densities,...
review 2023
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Oikonomidis, Silvestros (author), Ramdin, M. (author), Moultos, O. (author), Bos, Albert (author), Vlugt, T.J.H. (author), Rahbari, A. (author)
Due to the intermittency of renewable energy sources, alkaline water electrolyzers are typically operated at partial load compared to the nominal design value. It is well-known that gas crossover is dominant at low current densities leading to higher anodic hydrogen content and higher cathodic oxygen content in the separator tanks. High...
journal article 2023
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Gioldasis, Christos (author), Gkamas, Apostolos (author), Moultos, O. (author), Vlahos, Costas Hristos (author)
The chemical feedback between building blocks in templated polymerization of diblock copolymers and their consecutive micellization was studied for the first time by means of coarse-grained molecular dynamics simulations. Using a stochastic polymerization model, we were able to reproduce the experimental findings on the effect of chemical...
journal article 2023
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Polat, H.M. (author), van der Geest, Casper (author), de Meyer, Frédérick (author), Houriez, Céline (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Experimentally measuring the diffusivities of CO<sub>2</sub> and H<sub>2</sub>S in aqueous alkanolamine solutions presents an extremely challenging task. To overcome this challenge, we performed Molecular Dynamics (MD) simulations to study the effects of temperature and N-methyldiethanolamine (MDEA) concentration on self-diffusivities of CO...
journal article 2023
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Blazquez, Samuel (author), Abascal, Jose L.F. (author), Lagerweij, Jelle (author), Habibi, P. (author), Dey, P. (author), Vlugt, T.J.H. (author), Moultos, O. (author), Vega, Carlos (author)
In this work, we computed electrical conductivities under ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = ±1 e) do not reproduce the experimental values of electrical conductivities, viscosities, and diffusion coefficients. Recently, we proposed the idea of using...
journal article 2023
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Habibi, P. (author), Postma, J.R.T. (author), Padding, J.T. (author), Dey, P. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Sodium borohydride (NaBH<sub>4</sub>) has a high hydrogen (H<sub>2</sub> ) gravimetric capacity of 10.7 wt %. NaBH<sub>4</sub> releases H<sub>2</sub> through a hydrolysis reaction in which aqueous NaB(OH)<sub>4</sub> is formed as a byproduct. NaB(OH)<sub>4</sub> strongly influences the thermophysical properties of aqueous solutions (i.e.,...
journal article 2023
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Ntone, Eleni (author), Rosenbaum, Benjamin (author), Sridharan, Simha (author), Willems, Stan B.J. (author), Moultos, O. (author), Vlugt, T.J.H. (author), Meinders, Marcel B.J. (author), Sagis, Leonard M.C. (author), Bitter, Johannes H. (author), Nikiforidis, Constantinos V. (author)
It has been reported that lipid droplets (LDs), called oleosomes, have an inherent ability to inflate or shrink when absorbing or fueling lipids in the cells, showing that their phospholipid/protein membrane is dilatable. This property is not that common for membranes stabilizing oil droplets and when well understood, it could be exploited...
journal article 2023
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Moultos, O. (author), Tsimpanogiannis, Ioannis N. (author)
Available data from experiments and molecular simulations for the intra-diffusivities of H (Formula presented.) and O (Formula presented.) in H (Formula presented.) O, and for the self-diffusivity of pure H (Formula presented.) O (at pressure and temperature conditions in which the solvent is in the vapour phase) are compared against...
journal article 2023
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van Rooijen, W.A. (author), Habibi, P. (author), Xu, K. (author), Dey, P. (author), Vlugt, T.J.H. (author), Hajibeygi, H. (author), Moultos, O. (author)
Data for several key thermodynamic and transport properties needed for technologies using hydrogen (H<sub>2</sub>), such as underground H<sub>2</sub> storage and H<sub>2</sub>O electrolysis are scarce or completely missing. Force field-based Molecular Dynamics (MD) and Continuous Fractional Component Monte Carlo (CFCMC) simulations are...
journal article 2023
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Polat, H.M. (author), de Meyer, Frédérick (author), Houriez, Céline (author), Coquelet, Christophe (author), Moultos, O. (author), Vlugt, T.J.H. (author)
We investigated the effect of temperature and monoethanolamine (MEA) concentration on the self-diffusivity of acid gases, CO<sub>2</sub>, and H<sub>2</sub>S in aqueous MEA solutions. For this purpose, we computed densities of pure MEA and 30 wt% MEA/water solutions while scaling the LJ energy (ϵ) parameter and point charges of MEA. Results...
journal article 2023
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Ma, L. (author), Seyed Salehi, H. (author), Jing, R. (author), Erkens, S. (author), Vlugt, T.J.H. (author), Moultos, O. (author), Greenfield, M.L. (author), Varveri, Aikaterini (author)
Water transport is one of the major factors responsible for moisture damage in asphalt pavements. To study the thermodynamics and kinetics of water transport in bitumen and to uncover microscale mechanisms of moisture-induced damage, molecular dynamics simulations were performed for up to 600 ns for water–bitumen systems with realistic water...
journal article 2023
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Habibi, P. (author), Saji, Tijin H.G. (author), Vlugt, T.J.H. (author), Moultos, O. (author), Dey, P. (author)
Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H<sub>2</sub>) binding energies and capacities in 2D boron-based materials. However, it is unclear if and how these dopants affect H<sub>2</sub> dissociation and chemisorption. Using density functional theory (DFT) and nudged elastic band (NEB) calculations, reaction...
journal article 2022
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