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Caro Ortiz, S.A. (author), Hens, R. (author), Zuidema, Erik (author), Rigutto, Marcello (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)
This article explores how well vapor-liquid equilibria of pure components and binary mixtures of xylenes can be predicted using different force fields in molecular simulations. The accuracy of the Wolf method and the Ewald summation is evaluated. Monte Carlo simulations in the Gibbs ensemble are performed at conditions comparable to...
journal article 2019
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Ramdin, M. (author), Morrison, A.R.T. (author), de Groen, M. (author), van Haperen, M.C.H. (author), De Kler, Robert (author), Van den Broeke, L.J.P. (author), Trusler, J. P.Martin (author), de Jong, W. (author), Vlugt, T.J.H. (author)
pressure up to 50 bar, electrolyte concentration, flow rate, cell potential, and the two types of membranes on the...
journal article 2019
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Poursaeidesfahani, A. (author), Andres Garcia, E. (author), de Lange, M.F. (author), Torres-Knoop, Ariana (author), Rigutto, Marcello (author), Nair, Nitish (author), Kapteijn, F. (author), Gascon Sabate, J. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)
A mathematical model is used to predict adsorption isotherms from experimentally measured breakthrough curves. Using this approach, by performing only breakthrough experiments for a mixture of two (or more) components, one can obtain pure component adsorption isotherms up to the pressure of the experiment. As a case study, the adsorption of...
journal article 2019
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Wang, M. (author), Becker, T.M. (author), Schouten, Bob (author), Vlugt, T.J.H. (author), Infante Ferreira, C.A. (author)
To use high-temperature waste heat generated by diesel engines for onboard refrigeration of fishing vessels, an ammonia-based double-effect vapor absorption refrigeration cycle is proposed. Non-volatile ionic liquids are applied as absorbents in the double-effect absorption system. In comparison to systems using ammonia/water fluid, the...
journal article 2018
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Borra, C.R. (author), Vlugt, T.J.H. (author), Yang, Y. (author), Offerman, S.E. (author)
Ceria is the main component in glass polishing powders due to its special physico-chemical properties. Glass polishing powder loses its polishing ability gradually during usage due to the accumulation of other compounds on the polishing powder or due to changes in the particle size distribution. The recovery of cerium from the glass polishing...
journal article 2018
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Becker, T.M. (author), Luna-Triguero, Azahara (author), Vicent-Luna, Jose Manuel (author), Lin, Li Chiang (author), Dubbeldam, David (author), Calero, Sofia (author), Vlugt, T.J.H. (author)
The separation of light olefins from paraffins via cryogenic distillation is a very energy intensive process. Solid adsorbents and especially metal-organic frameworks with open metal sites have the potential to significantly lower the required energy. Specifically, M-MOF-74 has drawn considerable attention for application in olefin/paraffin...
journal article 2018
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Wolff, L.W.M. (author), Jamali, S.H. (author), Becker, T.M. (author), Moultos, O. (author), Vlugt, T.J.H. (author), Bardow, André (author)
Mutual diffusion coefficients can be successfully predicted with models based on the Darken equation. However, Darken-based models require composition-dependent self-diffusion coefficients which are rarely available. In this work, we present a predictive model for composition-dependent self-diffusion coefficients (also called tracer diffusion...
journal article 2018
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Jamali, S.H. (author), Wolff, L.W.M. (author), Becker, T.M. (author), Bardow, André (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Molecular Dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard-Jones systems. A strong dependency of computed diffusivities on the system size was observed. Computed diffusivities were found to increase with the...
journal article 2018
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Mahmoud, Mohamed (author), Hussein, Ibnelwaleed A. (author), Sultan, Abdullah (author), Saad, Mohammed A. (author), Buijs, W. (author), Vlugt, T.J.H. (author)
Iron sulphide scale, which exists in different forms, is common in sour oil and gas production wells. Iron sulphide hard scales are difficult to remove with acids, requiring mechanical intervention or the replacement of the production tubing. An environmentally friendly formulation with a high pH is proposed for the removal of both soft and...
journal article 2018
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Dubbeldam, D. (author), Calero, Sofía (author), Vlugt, T.J.H. (author)
A new macOS software package, iRASPA, for visualisation and editing of materials is presented. iRASPA is a document-based app that manages multiple documents with each document containing a unique set of data that is stored in a file located either in the application sandbox or in iCloud drive. The latter allows collaboration on a shared...
journal article 2018
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Rahbari, A. (author), Ramdin, M. (author), Van Den Broeke, Leo J.P. (author), Vlugt, T.J.H. (author)
:CO) in the syngas is required....
journal article 2018
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Dawass, N.A.A. (author), Krüger, Peter (author), Schnell, S. K. (author), Bedeaux, D. (author), Kjelstrup, S (author), Simon, J. M. (author), Vlugt, T.J.H. (author)
The modelling of thermodynamic properties of liquids from local density fluctuations is relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory connects the microscopic structure of isotropic liquids with macroscopic properties such as partial derivatives of activity coefficients, partial molar volumes and...
journal article 2018
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Cao, Pinqiang (author), Wu, Jianyang (author), Zhang, Zhisen (author), Fang, Bin (author), Peng, Li (author), Li, Tianshu (author), Vlugt, T.J.H. (author), Ning, Fulong (author)
A sound knowledge of fundamental mechanical properties of water ice is of crucial importance to address a wide range of applications in earth science, engineering, as well as ice sculpture and winter sports, such as ice skating, ice fishing, ice climbing, bobsleighs, and so on. Here, we report large-scale molecular dynamics (MD) simulations...
journal article 2018
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Bazhenov, Stepan (author), Malakhov, Alexander (author), Bakhtin, Danila (author), Khotimskiy, Valery (author), Bondarenko, Galina (author), Volkov, Vladimir (author), Ramdin, M. (author), Vlugt, T.J.H. (author), Volkov, Alexey (author)
In this study, the gas-liquid membrane contactor was considered for regeneration of the room-temperature ionic liquids (RTIL) that can be used as physical solvents for carbon dioxide capture process at elevated pressures. Poly[1-(trimethylsilyl)-1-propyne] (PTMSP) was selected as a membrane material due to its high mass transport...
journal article 2018
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Jamali, S.H. (author), van Westen, Thijs (author), Moultos, O. (author), Vlugt, T.J.H. (author)
Knowledge on thermodynamic and transport properties of aqueous solutions of carbohydrates is of great interest for process and product design in the food, pharmaceutical, and biotechnological industries. Molecular simulation is a powerful tool to calculate these properties, but current classical force fields cannot provide accurate estimates...
journal article 2018
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Jamali, S.H. (author), Hartkamp, R.M. (author), Bardas, C. (author), Söhl, J. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
A method is proposed for calculating the shear viscosity of a liquid from finite-size effects of self-diffusion coefficients in Molecular Dynamics simulations. This method uses the difference in the self-diffusivities, computed from at least two system sizes, and an analytic equation to calculate the shear viscosity. To enable the efficient...
journal article 2018
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Becker, T.M. (author), Lin, Li Chiang (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)
. Metal-organic frameworks (MOFs) may offer opportunities for carbon capture and other industrially relevant separations. Especially, MOFs with embedded open metal sites have...
journal article 2018
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Matito-Martos, I. (author), Rahbari, A. (author), Martin Calvo, A. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author), Calero, S (author)
The effect of confinement on the equilibrium reactive system containing nitrogen dioxide and dinitrogen tetroxide is studied by molecular simulation and the reactive Monte Carlo (RxMC) approach. The bulk-phase reaction was successfully reproduced and five all-silica zeolites (i.e. FAU, FER, MFI, MOR, and TON) with different topologies were...
journal article 2018
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Becker, T.M. (author), Wang, M. (author), Kabra, Abhishek (author), Jamali, S.H. (author), Ramdin, M. (author), Dubbeldam, D. (author), Infante Ferreira, C.A. (author), Vlugt, T.J.H. (author)
For absorption refrigeration, it has been shown that ionic liquids have the potential to replace conventional working pairs. Due to the huge number of possibilities, conducting lab experiments to find the optimal ionic liquid is infeasible. Here, we provide a proof-of-principle study of an alternative computational approach. The required...
journal article 2018
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Dawass, N.A.A. (author), Krüger, Peter (author), Simon, JM (author), Vlugt, T.J.H. (author)
The Kirkwood–Buff (KB) theory provides an important connection between microscopic density fluctuations in liquids and macroscopic properties. Recently, Krüger et al. derived equations for KB integrals for finite subvolumes embedded in a reservoir. Using molecular simulation of finite systems, KB integrals can be computed either from density...
journal article 2018
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