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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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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), 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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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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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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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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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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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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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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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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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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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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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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Boor, Vera (author), Frijns, Jeannine E.B.M. (author), Laitinen, Antero T. (author), Goetheer, Earl (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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Rahbari, A. (author), Hartkamp, Remco (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