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The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation

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 CO₂ 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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New approximations for network reliability

Brown, Jason I. (author), Kolokolnikov, Theodore (author), Kooij, Robert (author)

We introduce two new methods for approximating the all-terminal reliability of undirected graphs. First, we introduce an edge removal process: remove edges at random, one at a time, until the graph becomes disconnected. We show that the expected number of edges thus removed is equal to (Formula presented.), where (Formula presented.) is the...

journal article 2024

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Monte Carlo simulations of surface segregation to discover new hydrogen separation membranes

Postma, J.I. (author), Ferrari, A. (author), Bottger, A.J. (author)

Surface compositions play a predominant role in the efficiency and lifetime of membranes and catalysts. The surface composition can change during operation due to segregation, thus controlling and predicting the surface composition is essential. Computational modelling can aid in predicting alloy stability, along with designing surface alloys...

journal article 2023

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Assessment of expected production of a deep-sea mining system: An integrated model-based systems engineering and discrete event simulation approach

Solheim, Astrid V. (author), Rauzy, Antoine B. (author), Brett, Per Olaf (author), Ellefmo, Steinar (author), Hatling, Tonje (author), Helmons, R.L.J. (author), Asbjørnslett, Bjørn Egil (author)

In this paper, model-based systems engineering (MBSE) and discrete event simulation (DES) are combined to assess the performance of an offshore production system at an early stage. Various systems engineering tools are applied to an industrial case concerning the retrieval of deep-sea minerals, and a simulation engine is developed to...

journal article 2023

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Sticky PDMP samplers for sparse and local inference problems

Bierkens, G.N.J.C. (author), Grazzi, S. (author), van der Meulen, F.H. (author), Schauer, M.R. (author)

We construct a new class of efficient Monte Carlo methods based on continuous-time piecewise deterministic Markov processes (PDMPs) suitable for inference in high dimensional sparse models, i.e. models for which there is prior knowledge that many coordinates are likely to be exactly 0. This is achieved with the fairly simple idea of endowing...

journal article 2023

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Alternative Representations and Techniques for Accelerated Realistic Image Synthesis: Improved Sampling, Reconstruction and Modelling Methods

Guo, Jerry Jinfeng (author)

Realism has always been a major goal in visual content creation - from oil painting to motion pictures, from graphic arts to scientific data visualization. Computer graphics creates a virtual reality with digital representations. Trading between accuracy and speed, realistic rendering either creates photorealistic renders that follow strict...

doctoral thesis 2022

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Millisecond speed deep learning based proton dose calculation with Monte Carlo accuracy

Pastor Serrano, O. (author), Perko, Z. (author)

Objective. Next generation online and real-time adaptive radiotherapy workflows require precise particle transport simulations in sub-second times, which is unfeasible with current analytical pencil beam algorithms (PBA) or Monte Carlo (MC) methods. We present a deep learning based millisecond speed dose calculation algorithm (DoTA)...

journal article 2022

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Predicting traction return current in electric railway systems through physics-informed neural networks

Kapoor, T. (author), Wang, H. (author), Nunez, Alfredo (author), Dollevoet, R.P.B.J. (author)

This paper addresses the problem of determining the distribution of the return current in electric railway traction systems. The dynamics of traction return current are simulated in all three space dimensions by informing the neural networks with the Partial Differential Equations (PDEs) known as telegraph equations. In addition, this work...

conference paper 2022

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An experimental and theoretical investigation of the effect of second-phase particles on grain growth during the annealing of hot-rolled AZ61 magnesium alloy

Mohseni, M. (author), Eivani, A.R. (author), Vafaeenezhad, H. (author), Jafarian, H. R. (author), Salehi, M. T. (author), Zhou, J. (author)

The mechanical properties of a magnesium alloy strongly depend on its grain structure. It is desirable to minimize grain growth during the post-forming annealing treatment, thereby minimizing the loss in strength while regaining ductility. In the present research, the annealing of the hot-rolled AZ61 Mg alloy at different temperatures for...

journal article 2021

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Adsorption of n-alkanes in ZIF-8: Influence of crystal size and framework dynamics

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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Collocating Volatility: A Competitive Alternative to Stochastic Local Volatility Models

van der Stoep, A.W. (author), Grzelak, L.A. (author), Oosterlee, C.W. (author)

We discuss a competitive alternative to stochastic local volatility models, namely the Collocating Volatility (CV) framework, introduced in [L. A. Grzelak (2019) The CLV framework-A fresh look at efficient pricing with smile, International Journal of Computer Mathematics 96 (11), 2209-2228]. The CV framework consists of two elements, a ...

journal article 2020

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Resilience Quantification of Large-Scale Water Distribution Networks: A Probabilistic Approach

Kammouh, O. (author), Nogal Macho, M. (author), Cimellaro, Gian Paolo (author), Wolfert, A.R.M. (author)

The capacity of a community to react to and resist during an emergency situation is highly related to the proper functioning of its infrastructure systems. Improving the infrastructure response and recovery capacity through management and adaptation strategies can help increase community resilience. Infrastructural assets are considered outdated...

conference paper 2020

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Molecular simulation of tunable materials: Metal-organic frameworks & ionic liquids theory & application

Becker, T. (author)

Undoubtedly, materials that can be tuned on a molecular level offer tremendous opportunities. However, to understand and customize such materials is challenging. In this context, molecular simulation can be helpful. The work presented in this thesis deals with two types of materials, Metal-Organic Frameworks and Ionic Liquids, and the study with...

doctoral thesis 2019

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Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

Nikolaidis, I. (author), Poursaeidesfahani, A. (author), Csaszar, Zsolt (author), Ramdin, M. (author), Vlugt, T.J.H. (author), Economou, Ioannis G. (author), Moultos, O. (author)

Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n-alkanes, for a wide range of...

journal article 2019

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Performance evaluation of wave input reduction techniques for modeling inter-annual sandbar dynamics

de Queiroz, Bruna (author), Scheel, F. (author), Caires, Sofia (author), Walstra, D.J.R. (author), Olij, Derrick (author), Yoo, Jeseon (author), Reniers, A.J.H.M. (author), de Boer, W.P. (author)

In process-based numerical models, reducing the amount of input parameters, known as input reduction (IR), is often required to reduce the computational effort of these models and to enable long-term, ensemble predictions. Currently, a comprehensive performance assessment of IR-methods is lacking, which hampers guidance on selecting suitable...

journal article 2019

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The stochastic collocation Monte Carlo sampler: Highly efficient sampling from ‘expensive’ distributions

Grzelak, L.A. (author), Witteveen, J.A.S. (author), Oosterlee, C.W. (author), Suárez-Taboada, M. (author)

In this article, we propose an efficient approach for inverting computationally expensive cumulative distribution functions. A collocation method, called the Stochastic Collocation Monte Carlo sampler (SCMC sampler), within a polynomial chaos expansion framework, allows us the generation of any number of Monte Carlo samples based on only a...

journal article 2018

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In silico screening of metal-organic frameworks for adsorption-driven heat pumps and chillers

Erdös, M. (author), 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

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A novel Monte Carlo approach to hybrid local volatility models

van der Stoep, A.W. (author), Grzelak, L.A. (author), Oosterlee, C.W. (author)

We present in a Monte Carlo simulation framework, a novel approach for the evaluation of hybrid local volatility [Risk, 1994, 7, 18–20], [Int. J. Theor. Appl. Finance, 1998, 1, 61–110] models. In particular, we consider the stochastic local volatility model—see e.g. Lipton et al. [Quant. Finance, 2014, 14, 1899–1922], Piterbarg [Risk, 2007,...

journal article 2017

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Emergent Behaviour of Trajectory Based Operations Under Very High En-route Traffic Demand

Blom, H.A.P. (author), Bakker, GJ (author)

Effective collaboration between planning controller, tactical controller and pilots in handling various uncertainties and hazards is the result of decades of evolutionary development. The forthcoming paradigm shift to Trajectory Based Operations (TBO) requires a similarly effective collaboration between the TBO layer and a tactical layer....

conference paper 2017

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Molecular Simulation of Liquid Crystals: Phase Equilibrium and the Solubility of Gases in Ordered Fluids

Oyarzún Rivera, B.A. (author)

Monte Carlo simulations were performed in the NPT ensemble and in an expanded version of the Gibbs ensemble. The phase behavior of single-phase hard-sphere chain fluids was determined using NPT ensemble simulations, while the isotropic-nematic phase equilibrium of single-component and binary mixtures of hard-sphere and Lennard-Jones fluids was...

doctoral thesis 2016