Searched for: author%3A%22Moultos%2C+O.%22
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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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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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Boor, Vera (author), Frijns, Jeannine E.B.M. (author), Laitinen, Antero T. (author), Goetheer, E.L.V. (author), van den Broeke, L.J.P. (author), Kortlever, R. (author), de Jong, W. (author), Moultos, O. (author), Vlugt, T.J.H. (author), Ramdin, M. (author)
We performed H-cell and flow cell experiments to study the electrochemical reduction of CO2 to oxalic acid (OA) on a lead (Pb) cathode in various nonaqueous solvents. The effects of anolyte, catholyte, supporting electrolyte, temperature, water content, and cathode potential on the Faraday efficiency (FE), current density (CD), and product...
journal article 2022
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Bazyar, H. (author), Moultos, O. (author), Lammertink, Rob G.H. (author)
Nature has been a constant source of inspiration for technological developments. Recently, the study of nature-inspired materials has expanded to the micro- and nanoscale, facilitating new breakthroughs in the design of materials with unique properties. Various types of superhydrophobic surfaces inspired by the lotus/rice leaf are examples of...
review 2022
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Wasik, Dominika O. (author), Polat, H.M. (author), Ramdin, M. (author), Moultos, O. (author), Calero, Sofia (author), Vlugt, T.J.H. (author)
There is a growing interest in the development of routes to produce formic acid from CO2, such as the electrochemical reduction of CO2 to formic acid. The solubility of CO2 in the electrolyte influences the production rate of formic acid. Here, the dependence of the CO2 solubility in aqueous HCOOH solutions with electrolytes on the...
journal article 2022
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Habibi, P. (author), Rahbari, A. (author), Blazquez, Samuel (author), Vega, Carlos (author), Dey, P. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
The thermophysical properties of aqueous electrolyte solutions are of interest for applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and continuous fractional component Monte Carlo (CFCMC) simulations are used to calculate densities, transport properties (i.e., self-diffusivities and dynamic viscosities), and...
journal article 2022
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Tsimpanogiannis, Ioannis N. (author), Moultos, O. (author)
In this study, all available data from experiments and molecular simulations for the intra-diffusivities of H<sub>2</sub> and O<sub>2</sub> in H<sub>2</sub>O, and for the self-diffusivity of pure H<sub>2</sub>O are analyzed to examine the validity of the Stokes-Einstein relation. This analysis is motivated by the significant amount of work...
journal article 2022
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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 2022
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Dawass, N. (author), Langeveld, Jilles (author), Ramdin, M. (author), Pérez-Gallent, Elena (author), Villanueva, Angel A. (author), Giling, Erwin J.M. (author), Langerak, Jort (author), van den Broeke, L.J.P. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Recently, deep eutectic solvents (DES) have been considered as possible electrolytes for the electrochemical reduction of CO2 to value-added products such as formic and oxalic acids. The applicability of pure DES as electrolytes is hindered by high viscosities. Mixtures of DES with organic solvents can be a promising way of designing superior...
journal article 2022
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Rahbari, A. (author), Hartkamp, R.M. (author), Moultos, O. (author), Bos, Albert (author), van den Broeke, L.J.P. (author), Ramdin, M. (author), Dubbeldam, David (author), Lyulin, Alexey V. (author), Vlugt, T.J.H. (author)
One of the important parameters in water management of proton exchange membranes is the electro-osmotic drag (EOD) coefficient of water. The value of the EOD coefficient is difficult to justify, and available literature data on this for Nafion membranes show scattering from in experiments and simulations. Here, we use a classical all-atom...
journal article 2022
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Seyed Salehi, H. (author), Moultos, O. (author), Vlugt, T.J.H. (author)
Hydrophobic deep eutectic solvents (DESs) have recently gained much attention as water-immiscible solvents for a wide range of applications. However, very few studies exist in which the hydrophobicity of these DESs is quantified. In this work, the interfacial properties of hydrophobic DESs with water were computed at various temperatures...
journal article 2021
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Habibi, P. (author), Vlugt, T.J.H. (author), Dey, P. (author), Moultos, O. (author)
Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B2O) for H2...
journal article 2021
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Seyed Salehi, H. (author), Polat, H.M. (author), de Meyer, Frédérick (author), Houriez, Céline (author), Coquelet, Christophe (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Despite the widespread acknowledgment that deep eutectic solvents (DESs) have negligible vapor pressures, very few studies in which the vapor pressures of these solvents are measured or computed are available. Similarly, the vapor phase composition is known for only a few DESs. In this study, for the first time, the vapor pressures and vapor...
journal article 2021
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Polat, H.M. (author), Seyed Salehi, H. (author), Hens, R. (author), Wasik, Dominika O. (author), Rahbari, A. (author), De Meyer, Frédérick (author), Houriez, Céline (author), Coquelet, Christophe (author), Calero, Sofia (author), Dubbeldam, David (author), Moultos, O. (author), Vlugt, T.J.H. (author)
We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical potentials (μex). For this purpose, we implemented the computation of...
journal article 2021
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Ramdin, M. (author), De Mot, Bert (author), Morrison, A.R.T. (author), Breugelmans, Tom (author), van den Broeke, L.J.P. (author), Kortlever, R. (author), de Jong, W. (author), Moultos, O. (author), Vlugt, T.J.H. (author)
Direct electrochemical reduction of CO2 to C2 products such as ethylene is more efficient in alkaline media, but it suffers from parasitic loss of reactants due to (bi)carbonate formation. A two-step process where the CO2 is first electrochemically reduced to CO and subsequently converted to desired C2 products has the potential to overcome...
journal article 2021
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Sunnardianto, G.K. (author), Bokas, George (author), Hussein, A.H.A. (author), Walters, C.L. (author), Moultos, O. (author), Dey, P. (author)
A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H<sub>2</sub> storage. The study reveals H<sub>2</sub> desorption from hydrogenated defective graphene structure, V<sub>222</sub>, to be exothermic. H<sub>2</sub> adsorption and desorption processes...
journal article 2021
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Erdös, M. (author), Frangou, Michalis (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native α-, β- and γ-CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect of the system size on the computed self-diffusivity is investigated...
journal article 2021
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Celebi, A.T. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Accurate knowledge and control of thermal conductivities is central for the efficient design of heat storage and transfer devices working with deep eutectic solvents (DESs). The addition of water is a straightforward and cost-efficient way of tuning many properties of DESs. In this work, the thermal conductivities of aqueous solutions of...
journal article 2021
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Erdös, M. (author), Geerdink, Daan F. (author), Martin-Calvo, Ana (author), Pidko, E.A. (author), van den Broeke, L.J.P. (author), Calero, Sofia (author), Vlugt, T.J.H. (author), Moultos, O. (author)
According to the ISO 14687-2:2019 standard, the water content of H2 fuel for transportation and stationary applications should not exceed 5 ppm (molar). To achieve this water content, zeolites can be used as a selective adsorbent for water. In this work, a computational screening study is carried out for the first time to identify potential...
journal article 2021
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Hussein, A.H.A. (author), Krom, Alfons H.M. (author), Dey, P. (author), Sunnardianto, G.K. (author), Moultos, O. (author), Walters, C.L. (author)
In this study, we investigate the effect of the heterogeneous micromechanical stress fields resulting from the grain-scale anisotropy on the redistribution of hydrogen using a diffusion coupled crystal plasticity model. A representative volume element with periodic boundary conditions was used to model a synthetic microstructure. The effect...
journal article 2021
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