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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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Sławek, A. (author), Roztocki, Kornel (author), Majda, Dorota (author), Jaskaniec, Sonia (author), Vlugt, T.J.H. (author), Makowski, Wacław (author)Due to its exceptional chemical and thermal stability, ZIF-8 is one of the most promising representatives of nanoporous metal-organic frameworks. In this work, we investigate adsorption properties of this material both experimentally and theoretically. The experiments were carried out on 8 preparations differing in morphology of the crystals....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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Heijmans, Koen (author), Tranca, Ionut C. (author), Smeulders, David M.J. (author), Vlugt, T.J.H. (author), Gaastra-Nedea, Silvia V. (author)Absorption and reactive properties of fluids in porous media are key to the design and improvement of numerous energy related applications. Molecular simulations of these systems require accurate force fields that capture the involved chemical reactions and have the ability to describe the vapor-liquid equilibrium (VLE). Two new reactive...journal article 2021
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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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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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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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Heijmans, K. (author), Tranca, Ionut C. (author), Chang, Ming Wen (author), Vlugt, T.J.H. (author), Gaastra-Nedea, Silvia V. (author), Smeulders, David M.J. (author)Thermochemical heat-storage applications, based on the reversible endo-/exothermic hydration reaction of salts, are intensively investigated to search for compact heat-storage devices. To achieve a truly valuable storage system, progressively complex salts are investigated. For these salts, the equilibrium temperature and pressure conditions...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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Rahbari, A. (author), Garcia-Navarro, Julio C. (author), Ramdin, M. (author), van den Broeke, L.J.P. (author), Moultos, O. (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)Force field-based molecular simulations were used to calculate thermal expansivities, heat capacities, and Joule-Thomson coefficients of binary (standard) hydrogen-water mixtures for temperatures between 366.15 and 423.15 K and pressures between 50 and 1000 bar. The mole fraction of water in saturated hydrogen-water mixtures in the gas phase...journal article 2021
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Laitinen, Antero T. (author), Parsana, Vyomesh M. (author), Jauhiainen, Olli (author), Huotari, Marco (author), van den Broeke, L.J.P. (author), de Jong, W. (author), Vlugt, T.J.H. (author), Ramdin, M. (author)Formic acid (FA) is an interesting hydrogen (H2) and carbon monoxide (CO) carrier that can be produced by the electrochemical reduction of carbon dioxide (CO2) using renewable energy. The separation of FA from water is challenging due to the strong (cross)association of the components and the presence of a high boiling azeotrope. For the...journal article 2021
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Celebi, A.T. (author), Dawass, N. (author), Moultos, O. (author), Vlugt, T.J.H. (author)Deep eutectic solvents (DESs) have emerged as a cheaper and greener alternative to conventional organic solvents. Choline chloride (ChCl) mixed with urea at a molar ratio of 1:2 is one of the most common DESs for a wide range of applications such as electrochemistry, material science, and biochemistry. In this study, molecular dynamics...journal article 2021
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Sinha, V. (author), Sun, D. (author), Meijer, E. J. (author), Vlugt, T.J.H. (author), Bieberle-Hutter, A. (author)Photoelectrochemical (PEC) splitting of water to make hydrogen is a promising clean-energy technology. The oxygen evolution reaction (OER) largely determines the energy efficiency in PEC water-splitting. Hematite, which is a cheap and sustainable semiconductor material with excellent chemical properties, a favourable band gap (2.1 eV) and...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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Seyed Salehi, H. (author), Celebi, A.T. (author), Vlugt, T.J.H. (author), Moultos, O. (author)With the emergence of hydrophobic deep eutectic solvents (DESs), the scope of applications of DESs has been expanded to include situations in which miscibility with water is undesirable. Whereas most studies have focused on the applications of hydrophobic DESs from a practical standpoint, few theoretical works exist that investigate the...journal article 2021
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Recovery of rare earths from glass polishing waste for the production of aluminium-rare earth alloysBorra, C.R. (author), Vlugt, T.J.H. (author), Yang, Y. (author), Spooren, Jeroen (author), Nielsen, Peter (author), Amirthalingam, Murugaiyan (author), Offerman, S.E. (author)The circular economy demands waste utilization for the production of high-value products, and this requires the development of novel processing routes. In this study, rare earth (La and Ce) oxides were completely (>99%) recovered from polishing waste by a combined novel reductive acid leaching and alkali treatment process. About 70% of...journal article 2021
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Oenema, Jogchum (author), Harmel, Justine (author), Vélez, Roxana Pérez (author), Meijerink, Mark J. (author), Eijsvogel, Willem (author), Poursaeidesfahani, A. (author), Vlugt, T.J.H. (author), Zečević, Jovana (author), De Jong, Krijn P. (author)In this study, Pt nanoparticles on zeolite/γ-Al2O3 composites (50/50 wt) were located either in the zeolite or on the γ-Al2O3 binder, hereby varying the average distance (intimacy) between zeolite acid sites and metal sites from "closest"to "nanoscale". The catalytic performance of these catalysts was compared to physical mixtures of zeolite...journal article 2020
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Rahbari, A. (author), Josephson, Tyler R. (author), Sun, Yangzesheng (author), Moultos, O. (author), Dubbeldam, D. (author), Siepmann, J. Ilja (author), Vlugt, T.J.H. (author)Partial molar properties are of fundamental importance for understanding properties of non-ideal mixtures. Josephson and co-workers (Mol. Phys. 2019, 117, 3589–3602) used least squares multiple linear regression to obtain partial molar properties in open constant-pressure ensembles. Assuming composition-independent partial molar properties...journal article 2020
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Erdös, M. (author), Hartkamp, Remco (author), Vlugt, T.J.H. (author), Moultos, O. (author)Recently, β-cyclodextrin (βCD)-based polymers with enhanced adsorption kinetics and high removal capacity of organic micropollutants (OMPs) and uptake rates have been synthesized and tested experimentally. Although the exact physical-chemical mechanisms via which these polymers capture the various types of OMPs are not yet fully understood,...journal article 2020