Searched for: author%3A%22Vlugt%2C+T.J.H.%22
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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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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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Ramdin, M. (author), Vlugt, T.J.H. (author), Selvaraj, S. (author)
Mass transport of different species plays a crucial role in electrochemical conversion of CO2 due to the solubility limit of CO2 in aqueous electrolytes. In this study, we investigate the transport of CO2 and other ionic species through the electrolyte and the membrane, and its impact on the scale-up process of HCOO−/HCOOH formation. The mass...
journal article 2022
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Rahbari, A. (author), Hartkamp, R.M. (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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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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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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Boor, Vera (author), Frijns, Jeannine E.B.M. (author), Laitinen, Antero T. (author), Goetheer, E.L.V. (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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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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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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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 2022
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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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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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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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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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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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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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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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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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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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