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Journal articleAzzan H, Danaci D, Petit C, et al., 2023,
Unary adsorption equilibria of hydrogen, nitrogen and carbon dioxide on y-type zeolites at temperatures from 298 to 393 k and at pressures up to 3 MPA
, Journal of Chemical and Engineering Data, Vol: 68, Pages: 3512-3524, ISSN: 0021-9568The equilibrium adsorption of CO2, N2, and H2 on commercially available Zeolite H–Y, Na–Y, and cation-exchanged NaTMA–Y was measured up to 3 MPa at 298.15, 313.15, 333.15, 353.15, and 393.15 K gravimetrically using a magnetic suspension balance. The chemical and textural characterization of the materials was carried out by thermogravimetric analysis, helium gravimetry, and N2 (77 K) physisorption. We report the excess and net isotherms as measured and estimates of the absolute adsorption isotherms. The latter are modeled using the simplified statistical isotherm (SSI) model to evaluate adsorbate–adsorbent interactions and parametrize the data for process modeling. When reported per unit volume of zeolite supercage, the SSI model indicates that the saturation capacity for a given gas takes the same value for the three adsorbents. The Henry’s constants predicted by the model show a strong effect of the cation on the affinity of each adsorbate.
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Journal articleOrdonez DF, Ganzer C, Halfdanarson T, et al., 2023,
Quantifying global costs of reliable green hydrogen
, Energy Advances, Vol: 2, Pages: 2042-2054, ISSN: 2753-1457The current energy crisis has resulted in natural gas prices at an unprecedented level in many parts of the world, with significant consequences for the price of food and fertiliser. In this context, and with the projected reduction in the costs of renewables and electrolysers, green hydrogen is becoming an increasingly attractive option. In this study, we evaluate the current and future costs of green hydrogen, produced on a reliable schedule, so as to be coherent with industrial demand. Here, we take full account of both inter- and intra-annual variability of renewable energy, using 20 years of hourly resolution wind and solar data from 1140 grid points around the world. We observe that simply using average annual capacity factors will result in a significantly under-sized system that will frequently be unable to meet demand. In order to ensure production targets are met, over-capacity of power generation assets and energy storage assets are required to compensate for inter-annual and intra-annual variations in the availability of wind and solar resources, especially in the time periods known as “dunkelflauten”. Whilst costs vary substantially around the world, contemporary costs of reliable green hydrogen are estimated to be, on average, 18–22 USD per kgH2 with a minimum of 5 USD per kgH2, depending on the ability to monetise “surplus” or “excess” renewable energy. The primary cost driver is renewable energy capacity, with electrolysers and energy storage costs exerting a second-order effect. With cost reduction, future costs are anticipated to be, on average, 8–10 USD per kgH2 with a minimum of 3 USD per kgH2, again as a function of the ability to monetise otherwise curtailed power. Another key factor in future costs is found to be hurdle rates for capital investments. Finally, we observe that continued cost reduction of renewable power is key to reducing overall system costs of green hydrogen production.
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Journal articleAn S, Wenck N, Manoorkar S, et al., 2023,
Inverse Modeling of Core Flood Experiments for Predictive Models of Sandstone and Carbonate Rocks
, WATER RESOURCES RESEARCH, Vol: 59, ISSN: 0043-1397 -
Journal articleLeonzio G, Chachuat B, Shah N, 2023,
Towards ethylene production from carbon dioxide: Economic and global warming potential assessment
, SUSTAINABLE PRODUCTION AND CONSUMPTION, Vol: 43, Pages: 124-139, ISSN: 2352-5509 -
Journal articleGuo M, Wu C, Chapman S, et al., 2023,
Advances in biorenewables-resource-waste systems and modelling
, Carbon Capture Science & Technology, Vol: 9The transformation to a resource-circular bio-economy offers a mechanism to mitigate climate change and environmental degradation. As advanced bioeconomy components, biorenewables derived from terrestrial, aquatic biomass and waste resources are expected to play significant roles over the next decades. This study provides an overview of potential biomass resources ranging from higher plant species to phototrophic microbial cluster, and their fundamental photosynthesis processes as well as biogeochemical carbon cycles involved in ecosystems. The review reflects empirical advances in conversion technologies and processes to manufacture value-added biorenewables from biomass and waste resources. The nexus perspective of resource-biorenewable-waste has been analysed to understand their interdependency and wider interaction with environmental resources and ecosystems. We further discussed the systems perspectives of biorenewables to develop fundamental understanding of resource flows and carbon cycles across biorenewable subsystems and highlight their spatial and temporal variability. Our in-depth review suggested the system challenges of biorenewable, which are subject to nonlinearity, variability and complexity. To unlock such system complexity and address the challenges, a whole systems approach is necessary to develop fundamental understanding, design novel biorenewable solutions. Our review reflects recent advances and prospects of computational methods for biorenewable systems modelling. This covers the development and applications of first principle models, process design, quantitative evaluation of sustainability and ecosystem services and mathematical optimisation to improve design, operation and planning of processes and develop emerging biorenewable systems. Coupling these advanced computational methods, a whole systems approach enables a multi-scale modelling framework to inherently link the processes and subsystems involved in biomass ecosystems and biorenew
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Journal articleLindsay C, Braun E, Berg S, et al., 2023,
Core analysis in a changing world – how technology is radically benefiting the methodology to acquire, the ability to visualize and the ultimate value of core data
, Vol: 527, Pages: 43-58, ISSN: 0305-8719Core analysts principally study the storage, flow and saturation properties of porous rocks and sed-iments. Some of the derived parameters are specific to hydrocarbon production but many have commonality with other subsurface disciplines such as hydrology and soil science. Traditional core analysis involves direct physical experimentation on core plugs to derive a range of parameters used as calibration for conventional well logs, and to predict hydrocarbon reserves and recovery. The mechanisms and processes for obtaining such data have evolved significantly during the last century, from the manual instruments of the mid-twentieth century to the accredited digital data collection and recording of the 1990s onwards. X-ray micro-and nano-scale computed tomography (CT) imaging led to the development of the digital rock physics subdiscipline in the early 2000s. This has subsequently allowed direct visualization of fluid flow at the pore scale, imaging the wetting phase and multiphase fluid mobility. Multiscale imaging workflows are being developed to overcome issues around heterogeneous rock and the limited field of view associated with the high-est resolution X-ray CT images. Hybrid workflows, which combine digital rock physics with traditional core analysis, are becoming increasingly common to meet the challenges associated with some of the most difficult to constrain properties, such as relative permeability. At a larger scale, the recent development of multisensor core logging (MSCL) tools has allowed the cost-effective acquisition of essentially continuous high-resolution 1D, 2D and 3D datasets from both slabbed and unslabbed whole core. Often aided by artificial intelligence to manage and interpret these large physical and chemical datasets, both new and legacy core can be rapidly screened to allow representative subsampling for detailed laboratory experimentation. The context and data provided by the MSCL then allows effective upscaling of these time-and cost-int
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Journal articleWu Y, An S, Tahmasebi P, et al., 2023,
An end-to-end approach to predict physical properties of heterogeneous porous media: Coupling deep learning and physics-based features
, FUEL, Vol: 352, ISSN: 0016-2361- Cite
- Citations: 19
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Journal articleYang X, Hanzelmann C, Feja S, et al., 2023,
Thermophysical Property Modeling of Lubricant Oils and Their Mixtures with Refrigerants Using a Minimal Set of Experimental Data
, Industrial & Engineering Chemistry Research, Vol: 62, Pages: 18736-18749, ISSN: 0888-5885 -
Journal articleSoh QY, ODwyer E, Acha S, et al., 2023,
Robust optimisation of combined rainwater harvesting and flood mitigation systems
, Water Research, Vol: 245, ISSN: 0043-1354Combined large-scale rainwater harvesting (RWH) and flood-mitigation systems are promising as a sustainable water management strategy in urban areas. These are multi-purpose infrastructure that not only provide a secondary, localised water resource, but can also reduce discharge and hence loads on any downstream wastewater networks if these are integrated into the wider water network. However, the performance of these systems is dependent on the specific design used for its local catchment which can vary significantly between different implementations. A multitude of design strategies exist, however, there is no universally accepted standard framework. To tackle these issues, this paper presents a two-player optimisation framework which utilises a stochastic design optimisation model and a competing, high intensity rainfall design model to optimise passively operated RWH systems. A customisable tool set is provided, under which optimisation models specific to a given catchment can be built quickly. This reduces the barriers to implementing computationally complex sizing strategies and encouraging more resource-efficient systems to be built. The framework was applied to a densely populated high-rise residential estate, eliminating overflow events from historical rainfall. The optimised configuration resulted in a 32% increase in harvested water yield, but its ability to meet irrigation demands was limited by the operational levels of the treatment pump. Hence, with the inclusion of operational levels in the optimisation model, the framework can provide an efficient large-scale RWH system that is capable of simultaneously meeting water demands and reducing stresses within and beyond its local catchment.
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Conference paperPan Z, Trusler JPM, Zhang K, 2023,
Interfacial dilational rheology between nitrogen and aqueous surfactant solutions: implications for foam-assisted EOR
, SPE Annual Technical Conference and Exhibition, Publisher: SPEFoam-assisted EOR is a promising technique to meet the ever-growing global energy demand. However, foam is thermodynamically unstable because of large gas-liquid interface. The stability of foam depends largely upon interfacial rheological properties, which represent the resistance capability to disturbance. Most previous studies address limited pressure ranges, not revealing the behavior under subsurface conditions. To fill this gap, we measured the interfacial dilational viscoelasticity of (N2 + SDS (aq)) at various pressures in a high-temperature high-pressure view cell by using the oscillating-drop-profile method. The interfacial elastic and viscous moduli were studied at pressures from ambient pressure up to 26.7 MPa, temperatures of 298 K and 348 K, SDS concentrations below the CMC (0.05 mass% and 0.15 mass%) and above the CMC (0.50 mass%) and oscillating frequencies of 0.125 Hz and 0.0625 Hz, which may correspond to the low-frequency fluctuation expected during the reservoir fluids flow in porous media. The effects of pressure, temperature, SDS concentration and oscillating frequency were examined. Both elastic and viscous moduli decreased with increasing pressure, indicating weaker resistance capability to external disturbance under high-pressure conditions. At concentrations below the CMC, elastic modulus decreased, and viscous modulus increased with increasing temperature, while at concentrations above the CMC, both moduli decreased with increasing temperature. Surfactant solutions with higher concentrations had larger dilational viscoelasticity. However, once the CMC was reached and surfactant micelles were formed in the solution, a significant drop in the interfacial dilational modulus was observed. At concentrations below the CMC, both moduli increased with increasing oscillating frequency, while at concentrations above the CMC, the effect of frequency was insignificant. The expansion and compression of pendant drop during interfacial dilational modulus
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Journal articleWong JJ, Iruretagoyena D, Shah N, et al., 2023,
A three-interface random pore model: the reduction of iron oxide in chemical looping and green steel technologies
, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol: 479, ISSN: 1364-5021Accurate modelling of the gaseous reduction of porous iron oxide powders or fines is important in industry for (i) reinventing the carbon intensive production of iron and steel and (ii) chemical looping technologies in the sphere of carbon capture and storage. A new three-interface random pore model is derived and applied to the gaseous reduction of hematite (Fe2O3) to iron (Fe). The structural reaction–diffusion model is able to describe three simultaneously reacting oxide layers, Fe2O3, magnetite (Fe3O4) and wustite (Fe𝑤O). The geometric nature of the model encodes structural information about the particles (porosity, surface area, pore length and size distribution), measured here by experiment. The model is usefully able to separate structural particle properties from individual rates of reaction and product layer diffusion. The results have been compared and fitted to thermogravimetric experiments between 800–1000∘C and three CO/CO2 gas mixtures. Rate constants for each indvidual reaction have been obtained and fit well to Arrhenius plots. The reduction of Fe2O3–Fe3O4 was controlled by diffusion and reaction kinetics, while the reduction of Fe3O4–Fe𝑤O and Fe𝑤O–Fe was limited by reaction kinetics. Metallization rates of the iron oxide powders were rapid, showing promise for both hydrogen-based direct reduced iron and chemical looping processes.
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Journal articleSpurin C, Roberts GG, O'Malley CPB, et al., 2023,
Pore-Scale Fluid Dynamics Resolved in Pressure Fluctuations at the Darcy Scale
, GEOPHYSICAL RESEARCH LETTERS, Vol: 50, ISSN: 0094-8276 -
Journal articleZhang Y, Jackson C, Darraj N, et al., 2023,
Feasibility of carbon dioxide storage resource use within climate change mitigation scenarios for the United States
, Environmental Science and Technology, Vol: 57, Pages: 14938-14949, ISSN: 0013-936XTo progress decarbonization in the United States, numerous techno-economic models that project CO2 storage deployment at annual injection rates of 0.3–1.7 Gt year–1 by 2050 have been built. However, these models do not consider many geological, technical, or socio-economic factors that could impede the growth of geological storage resource use, and there is uncertainty about the feasibility of the resulting projections. Here, we evaluate storage scenarios across four major modeling efforts. We apply a growth modeling framework using logistic curves to analyze the feasibility of growth trajectories under constraints imposed by the associated storage resource availability. We show that storage resources are abundant, and resources of the Gulf Coast alone would be sufficient to meet national demand were it not for transport limitations. On the contrary, deployment trajectories require sustained average annual (exponential) growth at rates of >10% nationally for two of the three reports and between 3% and 20% regionally across four storage hubs projected in both reports with regional resolution. These rates are high relative to historical rates of growth in analogous large scale energy infrastructure in the United States. Projections for California appear to be particularly infeasible. Future modeling efforts should be constrained to more realistic deployment trajectories, which could be done with simple constraints from the type of modeling framework presented here.
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Conference paperWedler C, Trusler J, 2023,
Speed of sound measurements in helium at pressures up to 100 MPa compared with a Helmholtz energy EOS and an ab initio calculated virial EOS
, Thermodynamik Kolloquium 2023 -
Conference paperWedler C, Ferre A, Azzan H, et al., 2023,
Competitive high-pressure adsorption of CO2/CH4 mixtures on NIST reference zeolite Y (RM8850)
, Thermodynamik Kolloquium 2023 -
Conference paperWedler C, Nguyen T-T-G, Pohl S, et al., 2023,
Speed of sound measurements in hydrogen up to 100 MPa and an equation of state for normal hydrogen
, 22nd European Conference on Thermophysical Properties, Pages: 130-130 -
Conference paperWedler C, Trusler JPM, 2023,
Measurements and modelling of density and viscosity of methyl dodecanoate and ethyl tetradecanoate
, 22nd European Conference on Thermophysical Properties, Pages: 123-123 -
Journal articleEluwah C, Fennell PS, Tighe CJ, et al., 2023,
A novel technological blue hydrogen production process: industrial sorption enhanced autothermal membrane (ISEAM)
, Energy Advances, Vol: 2, Pages: 1476-1494, ISSN: 2753-1457A novel technological industrial blue hydrogen production process – the Industrial Sorption Enhanced Autothermal Membrane (ISEAM) process, with the potential to produce constant fuel cell grade hydrogen with a purity of 99.99%, regardless of upstream process upsets, has been modelled using an Aspen Plus simulator and MATLAB (including both thermodynamics and kinetics analysis). The process exhibits a very high hydrogen yield (99%), and methane conversion (99.9%), with a low carbon monoxide footprint (at ppm levels). The results were validated by comparing against experimental data published in the literature. Parametric evaluations were later conducted to identify the optimal operating conditions for the developed blue hydrogen ISEAM process. The required reforming heat is provided by the exothermic carbonation reaction of a sorbent, while chemical looping of the oxygen carrier (metal oxides) provides the regeneration heat required for the saturated sorbent, in a novel multi-tubular packed shell and tube reactor. Pinch analysis shows that the process is auto thermal (so it does not need any external heating utility) and can achieve an extremely high 97.5% thermal and hydrogen production efficiency. The ISEAM process was benchmarked against an industrial steam methane reforming (SMR) plant and the result shows ≥32% improvements in most of the technical parameters that were evaluated. Economic evaluation shows a levelized cost of hydrogen (LCOH) of $2.6 per kg-H2 for the baseline SMR plant compared with $1.3 per kg-H2 for the ISEAM process (a 50% cost reduction). The cost of CO2 removal (CCR) was calculated as $180 per tonneCO2 for the baseline SMR process compared with $33.2 per tonneCO2 (81.6% cost reduction) for the novel process. The novel ISEAM process utilizes mature and existing industry technologies such as desulphurization, pre-reforming, adsorption, membranes, waste heat boilers, and pressure swing adsorption. Because of this, scale-up is easier and
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Journal articleDhakal S, Al Ghafri SZS, Rowland D, et al., 2023,
Speeds of sound in binary mixtures of water and carbon dioxide at temperatures from 273 K to 313 K and at pressures up to 50 MPa
, International Journal of Thermophysics, Vol: 44, Pages: 1-29, ISSN: 0195-928XKnowledge of thermodynamic properties of aqueous solutions of CO2 is crucial for various applications including climate science, carbon capture, utilisation and storage (CCUS), and seawater desalination. However, there is a lack of reliable experimental data, and the equation of state (EOS) predictions are not reliable, particularly for sound speeds in low CO2 concentrations typical of water resources. For this reason, we have measured speeds of sound in three different aqueous solutions containing CO2. We report speeds of sound in the single-phase liquid region for binary mixtures of water and CO2 for mole fractions of CO2 of 0.0118, 0.0066 and 0.0015 at temperatures from 273.15 K to 313.15 K and at pressures up to 50 MPa, measured using a dual-path pulse-echo apparatus. The relative standard uncertainties of the sound speeds are 0.05 %, 0.03 % and 0.01 % at 0.0118, 0.0066 and 0.0015 CO2 mole fractions, respectively. The change in sound speeds as functions of composition, pressure and temperature are analysed in this study. We find that dissolution of CO2 in water increases its sound speeds at all conditions, with the greatest increase occurring at the highest mole fractions of CO2. Our sound speed data agree well with the limited available experimental data in the literature but deviate from the EOS-CG of Gernert and Span by up to 7 % at the lowest temperatures, highest pressures, and highest CO2 mole fraction. The new low-uncertainty sound speed data presented in this work could provide a basis for development of an improved EOS and in establishing reliable predictions of the change in thermodynamic properties of seawater-like mixtures due to absorption of CO2 gas.
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Journal articleHoseinpoori P, Hanna R, Woods J, et al., 2023,
Comparing alternative pathways for the future role of the gas grid in a low-carbon heating system
, Energy Strategy Reviews, Vol: 49, Pages: 1-25, ISSN: 2211-467XThis paper uses a whole-system approach to examine different strategies related to the future role of the gas grid in alow-carbon heat system. A novel model of integrated gas, electricity and heat systems, HEGIT, is used to investigate fourkey sets of scenarios for the future of the gas grid using the UK as a case study: a) complete electrification of heating; b)conversion of the existing gas grid to deliver hydrogen; c) a hybrid heat pump system; and d) a greener gas grid. Ourresults indicate that although the infrastructure requirements, the fuel or resource mix, and the breakdown of costs varysignificantly over the complete electrification to complete conversion of the gas grid to hydrogen spectrum, the total systemtransition cost is relatively similar. This reduces the significance of total system cost as a guiding factor in policy decisionson the future of the gas grid. Furthermore, we show that determining the roles of low-carbon gases and electrification fordecarbonising heating is better guided by the trade-offs between short- and long-term energy security risks in the system,as well as trade-offs between consumer investment in fuel switching and infrastructure requirements for decarbonisingheating. Our analysis of these trade-offs indicates that although electrification of heating using heat pumps is not thecheapest option to decarbonise heat, it has clear co-benefits as it reduces fuel security risks and dependency on carboncapture and storage infrastructure. Combining different strategies, such as grid integration of heat pumps with increasedthermal storage capacity and installing hybrid heat pumps with gas boilers on the consumer side, are demonstrated toeffectively moderate the infrastructure requirements, consumer costs and reliability risks of widespread electrification.Further reducing demand on the electricity grid can be accomplished by complementary options at the system level, suchas partial carbon offsetting using negative emission technologies
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Journal articleBustos-Turu G, van Dam KH, Acha S, et al., 2023,
An agent-based decision support framework for a prospective analysis of transport and heat electrification in urban areas
, Energies, Vol: 16, ISSN: 1996-1073One of the main pathways that cities are taking to reduce greenhouse gas emissions is the decarbonisation of the electricity supply in conjunction with the electrification of transport and heat services. Estimating these future electricity demands, greatly influenced by end-users’ behaviour, is key for planning energy systems. In this context, support tools can help decision-makers assess different scenarios and interventions during the design of new planning guidelines, policies, and operational procedures. This paper presents a novel bottom-up decision support framework using an agent-based modelling and simulation approach to evaluate, in an integrated way, transport and heat electrification scenarios in urban areas. In this work, an open-source tool named SmartCityModel is introduced, where agents represent energy users with diverse sociodemographic and technical attributes. Based on agents’ behavioural rules and daily activities, vehicle trips and building occupancy patterns are generated together with electric vehicle charging and building heating demands. A representative case study set in London, UK, is shown in detail, and a summary of more than ten other case studies is presented to highlight the flexibility of the framework to generate high-resolution spatiotemporal energy demand profiles in urban areas, supporting decision-makers in planning low-carbon and sustainable cities.
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Journal articleYliruka M, Moret S, Shah N, 2023,
Detail or uncertainty? Applying global sensitivity analysis to strike a balance in energy system models
, Computers and Chemical Engineering, Vol: 177, Pages: 1-22, ISSN: 0098-1354Energy systems modellers often resort to simplified system representations and deterministic model formulations (i.e., not considering uncertainty) to preserve computational tractability. However, reduced levels of detail and neglected uncertainties can both lead to sub-optimal system designs. Herein, we present a novel method that quantitatively compares the impact of detail and uncertainty to guide model development and help prioritisation of the limited computational resources. By considering modelling choices as an additional ‘uncertain’ parameter in a global sensitivity analysis, the method determines their qualitative ranking against conventional input parameters. As a case study, the method is applied to a peer-reviewed heat decarbonisation model for the United Kingdom with the objective of assessing the importance of spatial resolution. The results show that while for the optimal total system cost the impact of spatial resolution is negligible, it is the most important factor determining the capacities of electricity, gas and heat networks.
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Journal articleSchick D, Chen Q, Hellfajer L, et al., 2023,
Influence of solvents and salts on CO₂ solubility and the impact on an esterification reaction
, Journal of Chemical and Engineering Data, ISSN: 0021-9568The influence of solvents and salts on the CO2 solubility and the impact on esterification reaction kinetics and equilibrium are of particular interest, e.g., for the esterification of acetic acid with ethanol under the influence of CO2, N-methyl-2-pyrrolidone (NMP), or electrolytes. In this work, the equation of state (EOS) electrolyte Perturbed-Chain Statistical Associating Fluid Theory (ePC-SAFT advanced) was first applied to predict the CO2 solubility in solvent mixtures containing NMP and water with additional electrolytes (NaCl, CsCl). New experimental data on the CO2 solubility in electrolyte solutions were measured by two different static synthetic methods, and the ePC-SAFT predictions matched well with the experimental data. As a result, NMP increased the CO2 solubility, compared to water as the only solvent, while electrolytes caused a salting-out effect on the CO2 solubility in all investigated systems. Further, the kinetics and equilibria of the esterification reaction were studied in the presence of CO2, NMP, and electrolytes. New data were measured by using a high-pressure autoclave with in situ ATR-FTIR spectroscopy, which enabled real-time monitoring of the kinetic profiles. Therein, CO2 and NMP showed a negative effect on the kinetics. However, the additional CO2 in the reaction mixture positively influenced the equilibrium, while NMP had a negative influence. Finally, ePC-SAFT advanced was applied to predict the influence of CO2 and NMP on both kinetics and equilibrium of ethanol esterification using a thermodynamic activity-based kinetic approach. Therein, the experimental findings were successfully predicted by the model without fitting any model parameter to the experimental data. Ultimately, this approach reduces the experimental effort toward screening most suitable reaction conditions for chemical reactions and screening the influence of other compounds on kinetics and equilibria.
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Journal articleWard A, Li K, Pini R, 2023,
Assessment of dual-adsorbent beds for CO2 capture byequilibrium-based process design
, Separation and Purification Technology, Vol: 319, ISSN: 0950-4214We have carried out a model-based assessment of dual-adsorbent beds for post-combustion CO capture, whereby we consider systems in which two distinct adsorbent materials are homogeneously mixed to form a fixed bed adsorber. We have employed an equilibrium-based process model (D-BAAM) to simulate and optimize the process performance of a four-step vacuum swing adsorption cycle for CO capture with a dual-adsorbent bed. We have used the developed framework to screen the performance of 2,850 binary combinations of adsorbents from a database of 76 promising materials for post-combustion capture, which includes zeolites, activated carbons, metal organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs). Through unconstrained purity/recovery process optimization, we determine that only one pure material in a material pair needs to itself satisfy regulatory constraints on CO purity/recovery for post-combustion capture to yield a dual-adsorbent process which satisfies the constraints. For these dual-adsorbent combinations, we have assessed the optimal process performance in the constrained working capacity/energy usage Pareto plane and have identified nine distinct categories of process behavior. Five of these categories have the potential to allow for a reduction in the energy penalty of the separation, as compared to the constituent single-adsorbent processes. We have observed reductions in the energy penalty of the separation of approximately 20%. We contend that such processes may be economically optimal depending on a process specific balance of capital, operating and material costs, and should be investigated in more detail using dynamic process modeling and an associated techno-economic assessment.
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Journal articleHigh M, Song Q, Campbell KLS, et al., 2023,
Layered double hydroxide‐derived copper‐based oxygen carriers for chemical looping applications: oxygen release kinetics and impact of loading on long‐term performance
, Greenhouse Gases: science and technology, Vol: 13, Pages: 505-545, ISSN: 2152-3878Chemical looping with oxygen uncoupling, a variant of chemical looping combustion, requires chemically and physically stable oxygen carriers over long-term redox cycling. Copper-based oxygen carriers are characterised by high oxygen release rates but experience sintering at high temperatures. The use of layered double hydroxides (LDHs), prepared via co-precipitation, as oxygen carrier precursors has been shown to effectively limit deactivation of copper-based mixed metal oxides (MMOs) over extended redox cycling. The LDH-derived MMOs have highly dispersed metal oxide within a stable support; the high dispersion of metals is due to the LDH precursor structure. In this work, a fluidised bed reactor (FBR) was used to study the intrinsic kinetics of oxygen release from CuO/MgAl2O4 oxygen carriers synthesised via the LDH-MMO design strategy. The long-term performance of MMOs with higher loadings of CuO, calcined from LDHs with higher Cu contents, was also investigated using an FBR. The intrinsic kinetics were determined using a kinetic model incorporating an effectiveness factor. By minimising the effects of intra- and inter-particle mass transfer, the activation energy and the pre-exponential factor of the lower loading MMOs were determined to be 51 ± 3 kJ mol−1 and 0.0567 s−1, respectively. All MMOs showed excellent stability over 100 redox cycles in a thermogravimetric analyser. However, the pH during co-precipitation of the LDHs affected the stability of the MMOs in an FBR. The MMOs calcined from LDHs synthesised at pH 9.5 disintegrated during operation, whilst those produced from LDHs synthesised at pH 11 maintained high conversion and physical integrity over 100 redox cycles. © 2023 The Authors. Greenhouse Gases: Science and Technology published by Society of Chemical Industry and John Wiley & Sons Ltd.
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Journal articleCorona JJM, Campbell KS, Fennell PSS, 2023,
Enhancement of iron-based oxygen carriers through alloying with tungsten oxide for chemical looping applications including water splitting
, GREENHOUSE GASES-SCIENCE AND TECHNOLOGY, Vol: 13, Pages: 565-574, ISSN: 2152-3878- Cite
- Citations: 3
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Journal articleSarkis M, Shah N, Papathanasiou MM, 2023,
Characterization of key manufacturing uncertainties in next generation therapeutics and vaccines across scales
, Journal of Advanced Manufacturing and Processing, Vol: 5, ISSN: 2637-403XViral vectors are advanced therapy products used as genetic information carriers in vaccine and cell therapy development and manufacturing. Despite the first product receiving market authorization in 2012, viral vector manufacturing has still not reached the level of maturity of biologics and is still highly susceptible to process uncertainties, such as viral titers and chromatography yields. This was exacerbated by the COVID-19 pandemic when viral vector manufacturers were challenged to respond to the global demand in a timely manner. A key reason for this was the lack of a systematic framework and approach to support capacity planning under uncertainty. To address this, we present a methodology for: (i) identification of process cost and volume bottlenecks, (ii) quantification of process uncertainties and their impact on target key performance indicators, and (iii) quantitative analysis of scale-dependent uncertainties. We use global sensitivity analysis as the backbone to evaluate three industrially relevant vector platforms: adeno-associated, lentiviral, and adenoviral vectors. For the first time, we quantify how operating parameters can affect process performance and, critically, the trade-offs among them. Results indicate a strong, direct proportional correlation between volumetric scales and propagation of uncertainties, while we identify viral titer as the most critical scale-up bottleneck across the three platforms. The framework can de-risk investment decisions, primarily related to scale-up and provides a basis for proactive decision-making in manufacturing and distribution of advanced therapeutics.
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Conference paperBakkaloglu S, Mersch M, Sunny N, et al., 2023,
How far should the uk go with negative emission technologies?
, 36th International Conference on Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems (ECOS 2023), Publisher: ECOS 2023, Pages: 2939-2949Negative Emissions Technologies (NETs), such as Bioenergy with Carbon Capture and Storage(BECCS) and Direct Air Carbon Capture and Storage (DACCS), are potentially valuable to offset carbonemissions and therefore commonly deployed in global climate change mitigation scenarios. However,they are controversial and sometimes seen as a means of delaying or avoiding emissions reductionefforts. Nonetheless, the UK has set an ambitious target of engineering 57 Mt CO2 per year of removalsby 2050 to achieve net zero emissions[1]. This study uses the UK TIMES, technology-rich bottom-upenergy system model to investigate the nationwide deployment of NETs in the energy system, whilevarying model parameters to provide an overview of decarbonisation in line with the UK's net zeroambitions. We investigated DACCS and BECCS NETs technologies with regards to technologicaluncertainties and sensitivities. We revised the TIMES model structure for NETs implementation toensure proper integration with industry. Our analysis estimates that the UK can remove 78.5 Mt CO2 by2050 under the balanced Net Zero Scenario. However, by integrating an updated characterisation ofremoval technologies, and enabling tighter integration of DACCS into industrial clusters, we can achievea removal capacity of up to 209 Mt CO 2 by 2050 based on our preliminary results. Additionally, a 50%reduction in DACCS cost could further increase the removal capacity to 218 Mt CO 2. This study providesvaluable insights for policymakers and stakeholders in the UK and beyond, highlighting how NETs canbe integrated in industrial strategy.
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Journal articleWang S, Zhou T, Pan Z, et al., 2023,
Diffusion coefficients of N2O and H2 in water at temperatures between 298.15 and 423.15 K with pressures up to 30 MPa
, Journal of Chemical and Engineering Data, Vol: 68, Pages: 1313-1319, ISSN: 0021-9568The diffusion coefficients of CO2 and H2 in aqueous solutions are important in numerous processes including carbon capture, geological carbon storage, and reservoir storage of hydrogen. As CO2 is reactive in some aqueous solutions, especially aqueous amine solvents for carbon capture, N2O is frequently studied as a surrogate. In this work, the Taylor dispersion technique was used to determine the diffusion coefficients of N2O and H2 at high dilution in water at temperatures between 298.15 and 423.15 K and at pressures up to 30 MPa, with a standard relative uncertainty of 1.6%. The new data are intended to resolve significant discrepancies in the literature. The results confirm that temperature is the most important controlling factor and that the diffusion coefficients are nearly independent of pressure in the region studied. The experimental data were correlated using the Stokes–Einstein equation, with average absolute relative deviations of 0.5% for both systems.
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Journal articleWedler C, Trusler JPM, 2023,
Speed of sound measurements in helium at pressures from 15 to 100 MPa and temperatures from 273 to 373 K
, Journal of Chemical and Engineering Data, Vol: 68, Pages: 1305-1312, ISSN: 0021-9568The speed of sound in helium was measured along five isotherms in a temperature range from 273 to 373 K at pressures from 15 to 100 MPa with a relative expanded uncertainty (k = 2) from 0.02 to 0.04%. A dual-path pulse-echo system was utilized to conduct these measurements. The data were compared with the reference equation of state developed by Ortiz Vega et al. At pressures up to 50 MPa, relative deviations were within the uncertainty of our measurements, while, at higher pressures, increasing negative deviations were observed up to -0.26%. We also compared the results with predictions based on the virial equation of state correct to the seventh virial coefficient, using the ab initio virial coefficients reported recently by Gokul et al., finding agreement to within the experimental uncertainty at all investigated states.
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