Authored

7 records found

Adsorption of n-alkanes in ZIF-8

Influence of crystal size and framework dynamics

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 carrie ...

RUPTURA

Simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

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 ...
The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit. It is therefore essential to correct diffusivities computed from Molecular Dynamics simulations for finite-size effects. We present a compre ...
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 quantitati ...
Formic acid production from CO2 allows the reduction of carbon dioxide emissions while synthesizing a product with a wide range of applications. CO2 hydrogenation is challenging due to the cost of transition metal catalysts and the toxicity of the transition elements. In this wor ...
Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H2) binding energies and capacities in 2D boron-based materials. However, it is unclear if and how these dopants affect H2 dissociation and chemisorption. Using density functional theory (DFT) and nudged ...

Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin

Ibuprofen in aqueous solutions; A molecular dynamics simulation study

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 t ...

Contributed

13 records found

Renewable energy resources like wind and solar have the potential to revolutionize our energy infrastructure and enable a decarbonized society. The intermittent nature of renewables poses a challenge to ensuring a consistent and reliable electricity supply. Hydrogen technology is ...

Large-Scale Hydrogen Liquefaction

Process Modelling, Viability and Techno-economic Analysis

Hydrogen's competitiveness as a sustainable energy carrier depends greatly on its transportation and storage costs. Liquefying hydrogen for these purposes offers benefits like purity, versatility, and higher density. However, current industrial hydrogen liquefaction processes fac ...

The Thermodynamics of Economic Engineering

With Applications to Economic Growth

The economic engineering group at the DCSC uses Newtonian and analytical mechanics to model economic systems but makes no use of thermodynamics. The introduction of thermodynamics to the economic engineering framework would increase the extent of analysis and interpretation of ec ...
The worlds energy demand is rising as a result of industrial activity and advances in countries around the world. Fossil fuel sources are used to meet this demand for much of the world [1]. The way in which energy is handled causes pollution e.g., CO2 emissions, inducing climate ...

Extraction with Crown Ethers

A Promising Approach for Lithium-ion Battery Recycling

Many of the high-performance portable electronics and electric vehicles (EVs) on the market depend on lithium-ion batteries (LIBs) as their primary energy source. If millions of EVs are to be manufactured each year, rigorous resource management for EV battery manufacturing, as we ...

Modelling and Optimization of an Industrial Steam Network

Case Study at the Royal Dutch Shell Refinery in Pernis

Steam utility systems supply process units with the required heat, rotational power, feed for steam methane reforming et cetera. This work is based on the steam network located at Shell Raffinaderij Nederland in Pernis. The refinery has grown over the years which has resulted in ...
The current industrial application of carbon capture utilization and storage (CCUS) is limited due to technological drawbacks such as high energy demand and environmental pollution. Ionic liquids (ILs) and deep eutectic solvents (DESs) are considered promising alternative solvent ...

Quantum to Transport

Modeling Transport Properties of Aqueous Potassium Hydroxide by Machine Learning Molecular Force Fields from Quantum Mechanics

In this work, the added value of machine learning (ML) molecular force fields (FF) for the community of molecular simulations is showcased by successfully calculating transport properties of aqueous potassium hydroxide (KOH (aq)). Classical FFs use relatively simple interatomic p ...

Feasibility study of a heat pump assisted flower bulb drying system

An opportunity to bring sustainable energy solutions to the agriculture sector

In some countries, drying processes use up to 20% of the total energy consumption. Within the agriculture sector, drying of food and flowering products is a necessary step in production. A lot of companies make use of hot air dryers where the heat is gained by burning natural gas ...

Atmospheric Water Extraction

Fresh Water Production using Ocean Thermal Energy

Many regions in the world depend heavily on expensive desalinated water for fresh water consumption, in particular tropical areas. Current mainstream desalination technologies (Reverse Osmosis and Multi-Stage Flash Evaporation) are quite energy intensive and thus costly. Today’s ...

Packed Bed Condenser for Fresh Water Production

Study of a direct contact ocean thermal water production pilot-plant

To tackle the expected increase in fresh water shortage in the world, alternative water production methods are required. One such a possible method is Ocean Thermal Water Production (OTWP). This thesis continues on the innovative concept of the use of OTEC waste water as a cooli ...

Thermal Energy Storage for District Heating

Feasibility assessment for the implementation of TES systems in various DHN cases

Of the global energy demand, 20% can be allocated to residential energy demand. Most of this energy is produced by fossil fuels, which raises the importance of energy production in a more sustainable way. In order to do this on the level of residential heating applications, the D ...

Furnace Heat Generation

Alternative heat sources contributing to net-zero emissions. A case study at the Shell Netherlands Refinery

The thesis discusses how alternative heat generation for furnaces can be implemented on the Shell Netherlands Refinery to become CO2 neutral by 2050 or sooner. The research analyses the current knowledge, and future alternatives for furnace heat generation and underlines the need ...