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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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Ramdin, M. (author), Vlugt, T.J.H. (author), Selvaraj, S. (author)Mass transport of different species plays a crucial role in electrochemical conversion of CO (Formula presented.) due to the solubility limit of CO (Formula presented.) in aqueous electrolytes. In this study, we investigate the transport of CO (Formula presented.) and other ionic species through the electrolyte and the membrane, and its...journal article 2022
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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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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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Ramdin, M. (author), Becker, T. (author), Jamali, S.H. (author), Wang, M. (author), Vlugt, T.J.H. (author)Monte Carlo (MC) simulations in ensembles with a fixed chemical potential or fugacity, for example the grand-canonical or the osmotic ensemble, are often used to compute phase equilibria. Chemical potentials can be computed either with an equation of state (EoS) or from molecular simulations. The accuracy of the computed chemical potentials...journal article 2016
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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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Ramdin, M. (author), Balaji, S.P. (author), Vicent Luna, J.M. (author), Torres-Knoop, A (author), Dubbeldam, David (author), Calero, S (author), de Loos, T.W. (author), Vlugt, T.J.H. (author)Monte Carlo simulations are used to calculate the solubility of natural gas components in ionic liquids (ILs) and Selexol, which is a mixture of poly(ethylene glycol) dimethyl ethers. The solubility of the pure gases carbon dioxide (CO<sub>2</sub>), methane (CH<sub>4</sub>), ethane (C<sub>2</sub>H<sub>6</sub>), and sulfur dioxide (SO<sub>2<...journal article 2016
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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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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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Agarwal, Umang (author), Rigutto, Marcello S. (author), Zuidema, Erik (author), Jansen, A. P.J. (author), Poursaeidesfahani, A. (author), Sharma, S. (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)A reactor model that deconvolutes thermodynamics of adsorption of hydrocarbon in the pores of zeolite Beta, obtained by Configurational-bias Monte Carlo simulations, from intrinsic, intraporous kinetics of hydroisomerization and hydrocracking reactions, provides a good quantitative description of all significant reactions in the kinetic...journal article 2022
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Simon, J. M. (author), Krüger, P. (author), Schnell, S. K. (author), Vlugt, T.J.H. (author), Kjelstrup, S. (author), Bedeaux, D. (author)The Kirkwood-Buff theory is a cornerstone of the statistical mechanics of liquids and solutions. It relates volume integrals over the radial distribution function, so-called Kirkwood-Buff integrals (KBIs), to particle number fluctuations and thereby to various macroscopic thermodynamic quantities such as the isothermal compressibility and...journal article 2022
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Poursaeidesfahani, A. (author), Rahbari, A. (author), Torres-Knoop, Ariana (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)It is shown that ensemble averages computed in the Gibbs Ensemble with Continuous Fractional Component Monte Carlo (CFCMC GE) are different from those computed in the conventional Gibbs Ensemble (GE). However, it is possible to compute averages corresponding to the conventional GE while performing simulations in the CFCMC GE. In this way, one...journal article 2017
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Vlugt, T.J.H. (author)In this manuscript, we show how to compute partial molar properties (e.g. partial molar volumes, energies, and enthalpies) of fluid mixtures from single Molecular Dynamics simulations in the microcanonical or canonical ensemble, using only relatively simple post-processing of trajectories. The method uses least squares linear regression of...journal article 2022
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Fan, Z. (author), Lin, L. (author), Buijs, W. (author), Vlugt, T.J.H. (author), van Huis, MA (author)Cation exchange is a powerful tool for the synthesis of nanostructures such as core–shell nanocrystals, however, the underlying mechanism is poorly understood. Interactions of cations with ligands and solvent molecules are systematically ignored in simulations. Here, we introduce the concept of pseudoligands to incorporate cation-ligand-solvent...journal article 2016
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Jamali, S.H. (author), Ramdin, M. (author), Becker, T. (author), Torres-Knoop, Ariana (author), Dubbeldam, D. (author), Buijs, W. (author), Vlugt, T.J.H. (author)Natural gas, synthesis gas, and flue gas typically contain a large number of impurities (e.g., acidic gases), which should be removed to avoid environmental and technological problems, and to meet customer specifications. One approach is to use physical solvents to remove the acidic gases. If no experimental data are available, the solubility...journal article 2017
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Keulen, L. (author), van der Ham, LV (author), Kuipers, N.J.M. (author), Hanemaaijer, J.H. (author), Vlugt, T.J.H. (author), Kjelstrup, S (author)Membrane distillation is an attractive technology for production of fresh water from seawater. The MemPower®MemPower® concept, studied in this work, uses available heat (86 °C) to produce pressurized water (2.2 bar and 46 °C) by membrane distillation, which again can be used to power a turbine for co-production of electricity. We develop a non...journal article 2017