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OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
(2019)Journal of Chemical Information and ModelingWe present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and Maxwell–Stefan diffusivities, bulk and shear viscosities, and thermal conductivities of pure fluids and mixtures in a single simulation. OCTP is the first implementation in LAMMPS that uses the Einstein relations combined with the order-n algorithm for the efficient sampling of dynamic ...Journal Article -
Validated Performance Prediction of Adsorption Chillers: Bridging the Gap from Gram‐Scale Experiments to Full‐Scale Chillers
(2020)Energy TechnologyAdsorption chillers provide sustainable cooling from waste or solar heat. However, adsorption chillers currently show limited performance. To increase the performance, new working pairs and adsorber geometries are constantly proposed. Evaluating the performance of new working pairs and adsorber geometries requires time and large amounts of the material. To reduce time and material needs, a method is presented to reliably predict the heat ...Journal Article -
Toward optimal metal-organic frameworks for adsorption chillers: insights from the scale-up of mil-101(cr) and nh 2 -mil-125
(2020)Energy TechnologyThe metal–organic frameworks (MOFs) MIL‐101(Cr) and NH2‐MIL‐125 offer high adsorption capacities and have therefore been suggested for sustainable energy conversion in adsorption chillers. Herein, these MOFs are benchmarked to commercial Siogel. The evaluation method combines small‐scale experiments with dynamic modeling of full‐scale adsorption chillers. For the common temperature set 10/30/80 °C, it is found that MIL‐101(Cr) has the ...Journal Article -
Flexible here-and-now decisions for two-stage multi-objective optimization: method and application to energy system design selection
(2021)Optimization and EngineeringThe synthesis of energy systems is a two-stage optimization problem where design decisions have to be implemented here-and-now (first stage), while for the operation of installed components, we can wait-and-see (second stage). To identify a sustainable design, we need to account for both economical and environmental criteria leading to multi-objective optimization problems. However, multi-objective optimization does not lead to one optimal ...Journal Article -
Model compendium, data, and optimization benchmarks for sector-coupled energy systems
(2020)Computers & Chemical EngineeringDecarbonization and defossilization of energy supply as well as increasing decentralization of energy generation necessitate the development of efficient strategies for design and operation of sector-coupled energy systems. Today, design and operation of process and energy systems rely on powerful numerical methods, in particular, optimization methods. The development of such methods benefits from reproducible benchmarks including transparent ...Journal Article -
Cleaner production of cleaner fuels: wind-to-wheel – environmental assessment of CO2-based oxymethylene ether as a drop-in fuel
(2018)Energy & Environmental ScienceThe combustion of fossil fuels within the transportation sector is a key driver of global warming (GW) and leads to harmful emissions of nitrogen oxides (NOx) and particulates (soot). To reduce these negative impacts of the transportation sector, synthetic fuels are currently being developed, which are produced from renewable energy stored via catalytic conversion of hydrogen (H2) and carbon dioxide (CO2). A promising class of synthetic ...Journal Article -
Carbon capture and storage (CCS): the way forward
(2018)Energy & Environmental ScienceCarbon capture and storage (CCS) is broadly recognised as having the potential to play a key role in meeting climate change targets, delivering low carbon heat and power, decarbonising industry and, more recently, its ability to facilitate the net removal of CO2 from the atmosphere. However, despite this broad consensus and its technical maturity, CCS has not yet been deployed on a scale commensurate with the ambitions articulated a decade ...Journal Article -
Typical Periods for Two-Stage Synthesis by Time-Series Aggregation with Bounded Error in Objective Function
(2018)Frontiers in Energy ResearchTwo-stage synthesis problems simultaneously consider here-and-now decisions (e.g., optimal investment) and wait-and-see decisions (e.g., optimal operation). The optimal synthesis of energy systems reveals such a two-stage character. The synthesis of energy systems involves multiple large time series such as energy demands and energy prices. Since problem size increases with the size of the time series, synthesis of energy systems leads ...Journal Article -
A Guideline for Life Cycle Assessment of Carbon Capture and Utilization
(2020)Frontiers in Energy ResearchCarbon Capture and Utilization (CCU) is an emerging field proposed for emissions mitigation and even negative emissions. These potential benefits need to be assessed by the holistic method of Life Cycle Assessment (LCA) that accounts for multiple environmental impact categories over the entire life cycle of products or services. However, even though LCA is a standardized method, current LCA practice differs widely in methodological choices. ...Journal Article -
Closing the carbon cycle to maximise climate change mitigation: power-to-methanol vs. power-to-direct air capture
(2018)Sustainable Energy & FuelsIt is broadly recognised that CO2 capture and storage (CCS) and associated negative emissions technologies (NETs) are vital to meeting the Paris agreement target. The hitherto failure to deploy CCS on the required scale has led to the search for options to improve its economic return. CO2 capture and utilisation (CCU) has been proposed as an opportunity to generate value from waste CO2 emissions and improve the economic viability of CCS, ...Journal Article