Searched for: author:"Vlugt, T.J.H."
(1 - 20 of 73)

Pages

document
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
document
Rahbari, A. (author), Hens, R. (author), Jamali, S.H. (author), Ramdin, M. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)
The combination of the TraPPE and OPLS/2016 force fields with five water models, TIP3P, SPC/E, OPC, TIP4P/2005 and TIP4P/EW was used to compute mixing enthalpies, excess chemical potentials and activity coefficients of water and methanol. Excess chemical potentials and activity coefficients were computed in an expanded version of the NPT...
journal article 2018
document
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
document
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
document
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
document
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
document
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
document
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
document
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
document
Fadlallah, M. M. (author), Shibl, M. F. (author), Vlugt, T.J.H. (author), Schwingenschlögl, U. (author)
is disadvantageous for photocatalytic applications. We therefore study cation codoping to modify the size of the band gap and extend the absorption to visible light. We identify efficient codoping schemes that guarantee charge compensation to avoid creation of localized states. Using the Heyd-Scuseria...
journal article 2018
document
de Lange, M.F. (author), Kapteijn, F. (author), Moultos, O. (author), Vlugt, T.J.H. (author)
A computational screening of 2930 experimentally synthesized metal-organic frameworks (MOFs) is carried out to find the best-performing structures for adsorption-driven cooling (AC) applications with methanol and ethanol as working fluids. The screening methodology consists of four subsequent screening steps for each adsorbate. At the end of...
journal article 2018
document
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
document
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
document
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
document
Rahbari, A. (author), Poursaeidesfahani, A. (author), Torres-Knoop, Ariana (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)
Chemical potentials of coexisting gas and liquid phases for water, methanol, hydrogen sulphide and carbon dioxide for the temperature range (Formula presented.) K to (Formula presented.) K are computed using two different methodologies: (1) Widom’s test particle insertion (WTPI) method in the conventional Gibbs Ensemble (GE), and (2) the...
journal article 2018
document
Ramdin, M. (author), Jamali, S.H. (author), Becker, T.M. (author), Vlugt, T.J.H. (author)
Vapour–liquid equilibrium (VLE) and volumetric data of multicomponent mixtures are extremely important for natural gas production and processing, but it is time consuming and challenging to experimentally obtain these properties. An alternative tool is provided by means of molecular simulation. Here, Monte Carlo (MC) simulations in the Gibbs...
journal article 2018
document
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
document
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
document
Rahbari, A. (author), Hens, R. (author), Nikolaidis, I.K. (author), Poursaeidesfahani, A. (author), Ramdin, M. (author), Economou, I. G. (author), Moultos, O. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)
An alternative method for calculating partial molar excess enthalpies and partial molar volumes of components in Monte Carlo (MC) simulations is developed. This method combines the original idea of Frenkel, Ciccotti, and co-workers with the recent continuous fractional component Monte Carlo (CFCMC) technique. The method is tested for a system...
journal article 2018
document
Martin Calvo, A. (author), Gutiérrez-Sevillano, JJ (author), Matito-Martos, I. (author), Vlugt, T.J.H. (author), Calero, S (author)
We present a molecular simulation study on the most suitable zeolite topologies for hydrogen adsorption and storage. We combine saturation capacities, pore size distributions, preferential adsorption sites, and curves of heat of adsorption of hydrogen as a function of temperature (we call them heats of adsorption (HoA)-curve) to identify the...
journal article 2018
Searched for: author:"Vlugt, T.J.H."
(1 - 20 of 73)

Pages