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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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Wasik, Dominika O. (author), Vicent-Luna, José Manuel (author), Luna-Triguero, Azahara (author), Dubbeldam, David (author), Vlugt, T.J.H. (author), Calero, Sofía (author)The series of metal–organic frameworks M-MOF-74 gained popularity in the field of capture and separation of CO<sub>2</sub> due to the presence of numerous, highly reactive open-metal sites. The description of effective interactions between guest molecules and open-metal sites without accounting for polarization effects is challenging but it...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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Saji, Tijin H.G. (author), Vicent-Luna, José Manuel (author), Vlugt, T.J.H. (author), Calero, Sofía (author), Bagheri, Behnaz (author)Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carlo simulations to calculate thermodynamic properties of H<sub>2</sub>O<sub>2</sub> in aqueous solutions. The quality of the available force fields for H<sub>2</sub>O...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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Sharma, S. (author), Rigutto, Marcello S. (author), Baur, Richard (author), Agarwal, Umang (author), Zuidema, Erik (author), Balestra, Salvador R.G. (author), Calero, Sofia (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct adsorption sites, the segregated version of IAST (SIAST) provides improved adsorbed loadings compared to IAST. We have adopted the concept of SIAST and applied it to an explicit...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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Chen, Q. (author), Ramdin, M. (author), Vlugt, T.J.H. (author)The removal of acid gas impurities from synthesis gas or natural gas can be achieved using several physical solvents. Examples of solvents applied on a commercial scale include methanol (Rectisol), poly(ethylene glycol) dimethyl ethers (Selexol), n-methyl-2-pyrrolidone (Purisol), and propylene carbonate (Fluor solvent). Continuous Fractional...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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Sharma, S. (author), Balestra, Salvador R.G. (author), Baur, Richard (author), Agarwal, Umang (author), Zuidema, Erik (author), Rigutto, Marcello S. (author), Calero, Sofia (author), Vlugt, T.J.H. (author), Dubbeldam, David (author)We present the RUPTURA code (https://github.com/iraspa/ruptura) as a free and open-source software package (MIT license) for (1) the simulation of gas adsorption breakthrough curves, (2) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST), segregated-IAST and explicit isotherm models, and (3) fitting of isotherm...journal article 2023
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Wasik, Dominika O. (author), Martín-Calvo, Ana (author), Gutiérrez-Sevillano, Juan José (author), Dubbeldam, David (author), Vlugt, T.J.H. (author), Calero, Sofía (author)Formic acid production from CO<sub>2</sub> allows the reduction of carbon dioxide emissions while synthesizing a product with a wide range of applications. CO<sub>2</sub> hydrogenation is challenging due to the cost of transition metal catalysts and the toxicity of the transition elements. In this work, the thermodynamic confinement effects...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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Parsana, Vyomesh M. (author), Parikh, Sachin (author), Ziniya, Keval (author), Dave, Hirvita (author), Gadhiya, Piyush (author), Joshi, Kedar (author), Gandhi, Dolly (author), Vlugt, T.J.H. (author), Ramdin, M. (author)Vapor-liquid equilibrium (VLE) data for the binary systems tetrahydrofuran (THF) + acetic acid (AA) and THF + trichloroethylene (TCE) were measured under isobaric conditions using an ebulliometer. The boiling temperatures for the systems (THF + AA/THF + TCE) are reported for 13/15 compositions and five/six different pressures ranging from 50...journal article 2023