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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
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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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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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Sławek, Andrzej (author), Jajko, Gabriela (author), Ogorzały, Karolina (author), Dubbeldam, David (author), Vlugt, T.J.H. (author), Makowski, Wacław (author)In this work, adsorption properties of the UiO-66 metal–organic framework were investigated, with particular emphasis on the influence of structural defects. A series of UiO-66 samples were synthesized and characterized using a wide range of experimental techniques. Type I adsorption isotherms for low-temperature adsorption of N<sub>2</sub>...journal article 2022
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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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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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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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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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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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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
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Fang, B. (author), Lu, T. (author), Cheng, Liwei (author), Wang, Dongdong (author), Ni, Yang (author), Fan, Bowen (author), Meng, Jiuling (author), Vlugt, T.J.H. (author), Ning, Fulong (author)Methane hydrate dissociation kinetics can be inhibited in NaCl solutions; however, this effect is reversed by promoting bubble formation that enhances dissociation. The negative and positive effects of inorganic salt injection on gas production from hydrate-bearing sediments are still controversial. Here, molecular dynamics simulations were...journal article 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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Morrison, A.R.T. (author), Ramdin, M. (author), van den Broeke, L.J.P. (author), de Jong, W. (author), Vlugt, T.J.H. (author), Kortlever, R. (author)The electrochemical CO2 reduction reaction (CO2RR) is important for a sustainable future. Key insights into the reaction pathways have been obtained by density functional theory (DFT) analysis, but so far, DFT has been unable to give an overall understanding of selectivity trends without important caveats. We show that an unconsidered...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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Caro Ortiz, S.A. (author), Zuidema, Erik (author), Rigutto, Marcello (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)The separation of xylenes is one of the most important processes in the petrochemical industry. In this article, the competitive adsorption from a fluid-phase mixture of xylenes in zeolites is studied. Adsorption from both vapor and liquid phases is considered. Computations of adsorption of pure xylenes and a mixture of xylenes at chemical...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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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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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