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Wasik, Dominika O. (author), Vicent-Luna, José Manuel (author), Luna-Triguero, Azahara (author), Dubbeldam, David (author), Vlugt, T.J.H. (author), Calero, Sofía (author)The series of metal–organic frameworks M-MOF-74 gained popularity in the field of capture and separation of CO<sub>2</sub> due to the presence of numerous, highly reactive open-metal sites. The description of effective interactions between guest molecules and open-metal sites without accounting for polarization effects is challenging but it...journal article 2024
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Dubbeldam, Nick (author)This research aims to improve the structural safety of wide floor slabs with openings due to embedded non-structural elements. The multidisciplinary design of these slabs has resulted in various safety issues, including errors in the design due to the absence of a calculation method and insufficient integration between designs of different...master thesis 2023
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Stein, Alexander (author), Salvioli, M. (author), Garjani, Hasti (author), Dubbeldam, J.L.A. (author), Viossat, Yannick (author), Brown, Joel S. (author), Staňková, K. (author)Stackelberg evolutionary game (SEG) theory combines classical and evolutionary game theory to frame interactions between a rational leader and evolving followers. In some of these interactions, the leader wants to preserve the evolving system (e.g. fisheries management), while in others, they try to drive the system to extinction (e.g. pest...journal article 2023
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Wang, Xiangrong (author), Peron, Thomas (author), Dubbeldam, J.L.A. (author), Kéfi, Sonia (author), Moreno, Yamir (author)Mutualistic networks, such as plant–pollinator networks, have attracted increasing attention in the ecological literature in the last decades, not only because of their fascinating natural history, but also because mutualistic interactions have been shown to play a key role in the maintenance of biodiversity. Although inter-specific competition...journal article 2023
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Sharma, S. (author), Rigutto, Marcello S. (author), Baur, Richard (author), Agarwal, Umang (author), Zuidema, Erik (author), Balestra, Salvador R.G. (author), Calero, Sofia (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct adsorption sites, the segregated version of IAST (SIAST) provides improved adsorbed loadings compared to IAST. We have adopted the concept of SIAST and applied it to an explicit...journal article 2023
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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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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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Taale, Henk (author), van Koningsbruggen, P. (author), Dubbeldam, Michael (author), Hoogendoorn, S.P. (author)Kunstmatige of artificiële intelligentie, kortweg AI, speelt een steeds grotere rol in ons leven. Ook ons werkterrein verkeersmanagement kan er niet omheen: AI heeft zich al aardig weten binnen te werken in onze data-analyses en verkeerslichten. In deze bijdrage schetsen de auteurs de stand van zaken. Wat is AI? Wat kunnen we ermee? En met welke...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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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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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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Bayer, Péter (author), Brown, Joel S. (author), Dubbeldam, J.L.A. (author), Broom, Mark (author)This paper develops and analyzes a Markov chain model for the treatment of cancer. Cancer therapy is modeled as the patient's Markov Decision Problem, with the objective of maximizing the patient's discounted expected quality of life years. Patients make decisions on the duration of therapy based on the progression of the disease as well as...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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Polat, H.M. (author), Seyed Salehi, H. (author), Hens, R. (author), Wasik, Dominika O. (author), Rahbari, A. (author), De Meyer, Frédérick (author), Houriez, Céline (author), Coquelet, Christophe (author), Calero, Sofia (author), Dubbeldam, David (author), Moultos, O. (author), Vlugt, T.J.H. (author)We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical potentials (μex). For this purpose, we implemented the computation of...journal article 2021
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Salvioli, Monica (author), Dubbeldam, J.L.A. (author), Staňková, K. (author), Brown, Joel S. (author)Fish populations subject to heavy exploitation are expected to evolve over time smaller average body sizes. We introduce Stackelberg evolutionary game theory to show how fisheries management should be adjusted to mitigate the potential negative effects of such evolutionary changes. We present the game of a fisheries manager versus a fish...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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Dubbeldam, Merel (author)Throughout history, there have been different attitudes towards eating fruit in the human diet. Currently, fruit is mainly perceived as a snack, that is to be eaten as a separate piece. Various developments in the history of the Netherlands like industrialisation, emancipation and internationalisation, have contributed to this position. With the...master thesis 2020
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Tissen, L.N.M. (author), Seymour, K. (author), Dubbeldam, S. (author), Hardardottir, S. (author), Jerdonekova, I. (author), Molenaar, C. (author), Schilder, J.M. (author), Elkhuizen, W.S. (author)Various imaging techniques are used to visualise issues regarding a painting’s appearance before, during and after conservation treatments, i.e. visible light photography (VIS) raking light photography (RAK), ultraviolet fluorescence photography (UVF) and reflectance transformation imaging (RTI). However, these techniques cannot always...journal article 2020
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Tomovski, Živorad (author), Dubbeldam, J.L.A. (author), Korbel, Jan (author)In this paper, we focus on option pricing models based on time-fractional diffusion with generalized Hilfer-Prabhakar derivative. It is demonstrated how the option is priced for fractional cases of European vanilla option pricing models. Series representations of the pricing formulas and the risk-neutral parameter under the time-fractional...journal article 2020
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Achterberg, M.A. (author), Dubbeldam, J.L.A. (author), Van Mieghem, P.F.A. (author), Stam, Cornelis J. (author)In the classical susceptible-infected-susceptible (SIS) model, a disease or infection spreads over a given, mostly fixed graph. However, in many real complex networks, the topology of the underlying graph can change due to the influence of the dynamical process. In this paper, besides the spreading process, the network adaptively changes its...journal article 2020