Publications

Journal article

High M, Patzschke C, Zheng L, Zeng D, Gavalda Diaz O, Ding N, Chien KHH, Zhang Z, Wilson G, Berenov A, Skinner S, Campbell K, Xiao R, Fennell PAUL, Song Qet al., 2022,

Precursor engineering of hydrotalcite-derived redox sorbents for reversible and stable thermochemical oxygen storage

, Nature Communications, Vol: 13, ISSN: 2041-1723

Chemical looping processes based on multiple-step reduction and oxidation of metal oxideshold great promise for a variety of energy applications, such as CO2 capture and conversion, gasseparation, energy storage, and redox catalytic processes. Copper-based mixed oxides are one of themost promising candidate materials with a high oxygen storage capacity. However, the structuraldeterioration and sintering at high temperatures is one key scientific challenge. Herein, we report aprecursor engineering approach to prepare durable copper-based redox sorbents for use inthermochemical looping processes for combustion and gas purification. Calcination of the CuMgAlhydrotalcite precursors formed mixed metal oxides consisting of CuO nanoparticles dispersed in the MgAl oxide support which inhibits the formation of copper aluminates during redox cycling. The copperbased redox sorbents demonstrated enhanced reaction rates, stable O2 storage capacity over 500 redoxcycles at 900 °C, and efficient gas purification over a broad temperature range. We expect that ourmaterials design strategy has broad implications on synthesis and engineering of mixed metal oxides fora range of thermochemical processes and redox catalytic applications.

Journal article

Leonzio G, Shah N, 2022,

Innovative process integrating air source heat pumps and direct air capture processes

, Industrial and Engineering Chemistry Research, Vol: 61, Pages: 13221-13230, ISSN: 0888-5885

Most integrated assessment models indicate a need for technological carbon dioxide removal from the atmosphere to achieve climate mitigation targets. Currently, direct air capture (DAC) appears to be one the “backstop” technologies suitable to provide this service. These technologies usually require low-carbon heat as part of their operation cycle. Here, we consider a way of providing this heat when no local heat source is available. Air source heat pump (ASHP) water heaters are a well-known technology that takes heat from the air to supply hot water. Variations on their operating conditions could provide water at 100 °C, when a trans-critical cycle is used. This level of temperature is required by several DAC adsorption processes as the thermal energy for the regeneration stage. For this reason, an innovative process integrating an ASHP and a DAC adsorption system is proposed here. The heat pump provides not only heating but also cooling, while three separate stages (adsorption, cooling, and regeneration) are considered for the DAC. In the integrated process, the air is sent to the adsorbent bed at first and after that to the evaporator of the heat pump and then used for the cooling stage. The hot water supplied by the heat pump is used for the desorption. Different working fluids (CO2, CO2-ethane, CO2-R41), with low ozone depletion and global warming potentials, are investigated. The results show that a high level of efficiency is possible for heat pumps supplying hot water at 100 °C. Moreover, energetic advantages are present with reference to the base case, where heat is provided by a municipal water incinerator and cooling by a cooling tower. Savings in the energy consumption of 55, 60, and 53% for the integrated process using CO2, CO2/R41, and CO2/ethane, respectively, are possible. Economic benefits are present when economic incentives are provided, ensuring lower costs up to 39 $/tonCO2, and the technology benefits from location flexibili

Journal article

Leonzio G, Fennell PS, Shah N, 2022,

Analysis of technologies for carbon dioxide capture from the air

, Applied Sciences-Basel, Vol: 12, ISSN: 2076-3417

Journal article

Zhang Y, Jackson C, Krevor S, 2022,

An estimate of the amount of geological CO2 storage over the period of 1996-2020

, Environmental Science and Technology Letters, Vol: 9, Pages: 693-698, ISSN: 2328-8930

The climate impact of carbon capture and storage depends on how much CO2 is stored underground, yet databases of industrial-scale projects report capture capacity as a measure of project size. We review publicly available sources to estimate the amount of CO2 that has been stored by facilities since 1996. We organize these sources into three categories corresponding to the associated degree of assurance: (1) legal assurance, (2) quality assurance through auditing, and (3) no assurance. Data were found for 20 facilities, with an aggregate capture capacity of 36 Mt of CO2 year–1. Combining data from all categories, we estimate that 29 Mt of CO2 was geologically stored in 2019 and there was cumulative storage of 197 Mt over the period of 1996–2020. These are climate relevant scales commensurate with recent cumulative and ongoing emissions impacts of renewables in some markets, e.g., solar photovoltaics in the United States. The widely used capture capacity is in aggregate 19–30% higher than storage rates and is not a good proxy for estimating storage volumes. However, the discrepancy is project-specific and not always a reflection of project performance. This work provides a snapshot of storage amounts and highlights the need for uniform reporting on capture and storage rates with quality assurance.

Journal article

Azzan H, Rajagopalan AK, L'Hermitte A, Pini R, Petit Cet al., 2022,

Simultaneous estimation of gas adsorption equilibria and kinetics of individual shaped adsorbents

, Chemistry of Materials, Vol: 34, Pages: 6671-6686, ISSN: 0897-4756

Shaped adsorbents (e.g., pellets, extrudates) are typically employed in several gas separation and sensing applications. The performance of these adsorbents is dictated by two key factors, their adsorption equilibrium capacity and kinetics. Often, adsorption equilibrium and textural properties are reported for materials. Adsorption kinetics are seldom presented due to the challenges associated with measuring them. The overarching goal of this work is to develop an approach to characterize the adsorption properties of individual shaped adsorbents with less than 100 mg of material. To this aim, we have developed an experimental dynamic sorption setup and complemented it with mathematical models, to describe the mass transport in the system. We embed these models into a derivative-free optimizer to predict model parameters for adsorption equilibrium and kinetics. We evaluate and independently validate the performance of our approach on three adsorbents that exhibit differences in their chemistry, synthesis, formulation, and textural properties. Further, we test the robustness of our mathematical framework using a digital twin. We show that the framework can rapidly (i.e., in a few hours) and quantitatively characterize adsorption properties at a milligram scale, making it suitable for the screening of novel porous materials.

Book

Assael MJ, Maitland GC, Maskow T, Stockar UV, Wakeham WA, Will Set al., 2022,

Commonly Asked Questions in Thermodynamics

, Publisher: CRC Press, ISBN: 9781000598773

... thermodynamics of carbon capture and storage processes for preventing CO2 from fossil fuels entering the atmosphere (as we did in Question 6.3), in this Chapter we will also examine the thermodynamic feasibility of direct air capture ...

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Journal article

Gonzalez-Garay A, Heuberger-Austin C, Fu X, Klokkenburg M, Zhang D, van der Made A, Shah Net al., 2022,

Unravelling the potential of sustainable aviation fuels to decarbonise the aviation sector

, Energy and Environmental Science, Vol: 15, Pages: 3291-3309, ISSN: 1754-5692

The aviation industry is responsible for approximately 2% of the total anthropogenic greenhouse gas emissions. With an expected four to six-fold growth by 2050, increased attention has been paid to reduce its carbon footprint. In this study, we analyse the requirements to promote Sustainable Aviation Fuels (SAFs) from solar energy to reduce the emissions of the sector. Using a discrete spatio-temporal mathematical description of the region of Spain, we present the key elements required to produce jet fuel via Fischer–Tropsch (FT) and Methanol to fuels (MtF). We have found that solar PV, electricity storage, and alkaline water electrolysis are the key drivers for the performance of solar SAFs while the optimal location of the facilities is driven by the availability of solar radiation, underground H2 storage, and high jet fuel demand. We show that the constant supply of H2 requires an over sizing of technologies, which in turn decreases the utilisation of solar panels and electrolysers. While higher usage rates could be attained by a constant supply of electricity (e.g., via the electricity grid), the use of renewable sources is essential to guarantee a reduction in CO2 emissions compared to fossil-based jet fuel. We found that production costs in 2020 per kgfuel in Spain varied from 3.90 € (MtF) to 4.95 € (FT) using solar radiation as a sole source of energy and a point source of CO2, cutting CO2 life cycle emissions by ∼25% compared to their fossil-based counterpart (2.5–2.7 kgCO2eq per kgfuel). Potential technological improvements could reduce jet fuel production costs to 2.5–3.3 € per kgfuel for CO2 point sources while emissions could reach ∼1.0 kgCO2eq per kgfuel. Ultimately, the impact of these routes in the cost of a flight ticket would result in a minimum increase of 100–150% at present and 40–80% by 2050, accounting for current projections on technologies and carbon prices. This shows that future minimum c

Journal article

Kusumo K, Kuriyan K, Vaidyaraman S, Garcia Munoz S, Shah N, Chachuat Bet al., 2022,

Probabilistic framework for optimal experimental campaigns in the presence of operational constraints

, Reaction Chemistry and Engineering, Vol: 7, Pages: 2359-2374, ISSN: 2058-9883

The predictive capability of any mathematical model is intertwined with the quality of experimentaldata collected for its calibration. Model-based design of experiments helps compute maximallyinformative campaigns for model calibration. But in early stages of model development it is crucial toaccount for model uncertainties to mitigate the risk of uninformative or infeasible experiments. Thisarticle presents a new method to design optimal experimental campaigns subject to hard constraintsunder uncertainty, alongside a tractable computational framework. This computational frameworkinvolves two stages, whereby the feasible experimental space is sampled using a probabilistic approachin the first stage, and a continuous-effort optimal experiment design is determined by searching overthe sampled feasible space in the second stage. The tractability of this methodology is demonstratedon a case study involving the exothermic esterification of priopionic anhydride with significant risk ofthermal runaway during experimentation. An implementation is made freely available based on thePython packages DEUS and Pydex.

Journal article

Hwang J, Azzan H, Pini R, Petit Cet al., 2022,

H2, N2, CO2, and CH4 unary adsorption isotherm measurements at low and high pressures on zeolitic imidazolate framework ZIF-8

, Journal of Chemical & Engineering Data, Vol: 67, Pages: 1674-1686, ISSN: 0021-9568

Excess adsorption of CO2, CH4, N2, and H2 on ZIF-8 was measured gravimetrically in the pressure range ranging from vacuum to 30 MPa at 298.15, 313.15, 333.15, 353.15, and 394.15 K using a magnetic suspension balance. The textural properties of the adsorbent material─i.e., skeletal density, surface area, pore volume, and pore-size distribution─were estimated by helium gravimetry and N2 (77 K) physisorption. The adsorption isotherms were fitted with the Sips isotherm model and the virial equation, and the values of isosteric heat of adsorption and Henry constants for the gases were determined using the latter.

Journal article

Pini R, Siderius DW, Siepmann JI, 2022,

Preface to Adsorption and Diffusion in Porous Materials Special Issue: Equilibrium Adsorption Data for Energy and Environmental Applications

, JOURNAL OF CHEMICAL AND ENGINEERING DATA, Vol: 67, Pages: 1597-1598, ISSN: 0021-9568

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Citations: 1

Journal article

Palmieri E, Kis Z, Ozanne J, Di Benedetto R, Ricchetti B, Massai L, Carducci M, Oldrini D, Gasperini G, Aruta MG, Rossi O, Kontoravdi C, Shah N, Mawas F, Micoli Fet al., 2022,

GMMA as an alternative carrier for a glycoconjugate vaccine against Group A streptococcus

, Vaccines, Vol: 10, Pages: 1-17, ISSN: 2076-393X

Group A Streptococcus (GAS) causes about 500,000 annual deaths globally, and no vaccines are currently available. The Group A Carbohydrate (GAC), conserved across all GAS serotypes, conjugated to an appropriate carrier protein, represents a promising vaccine candidate. Here, we explored the possibility to use Generalized Modules for Membrane Antigens (GMMA) as an alternative carrier system for GAC, exploiting their intrinsic adjuvant properties. Immunogenicity of GAC-GMMA conjugate was evaluated in different animal species in comparison to GAC-CRM197; and the two conjugates were also compared from a techno-economic point of view. GMMA proved to be a good alternative carrier for GAC, resulting in a higher immune response compared to CRM197 in different mice strains, as verified by ELISA and FACS analyses. Differently from CRM197, GMMA induced significant levels of anti-GAC IgG titers in mice also in the absence of Alhydrogel. In rabbits, a difference in the immune response could not be appreciated; however, antibodies from GAC-GMMA-immunized animals showed higher affinity toward purified GAC antigen compared to those elicited by GAC-CRM197. In addition, the GAC-GMMA production process proved to be more cost-effective, making this conjugate particularly attractive for low- and middle-income countries, where this pathogen has a huge burden.

Journal article

Baharudin L, Rahmat N, Othman NH, Shah N, Syed-Hassan SSAet al., 2022,

Formation, control, and elimination of carbon on Ni-based catalyst during CO2and CH4conversion via dry reforming process: A review

, Journal of Co2 Utilization, Vol: 61, ISSN: 2212-9820

Dry reforming of methane (DRM) promises to reduce greenhouse gas emission by converting CO2 and CH4 (produced e.g. in anaerobic digestion processes) into syngas with an almost equimolar H2/CO ratio suitable for use in Fischer-Tropsch (FT) synthesis for the production of varieties of high value chemicals and liquid fuels. Ni-based catalyst is the most viable catalyst to catalyse the reaction, but its use faces a great challenge due to its propensity to form and accumulate carbonaceous materials on its active surface. In this article, the mechanisms involved in the deactivation of Ni-based catalyst in DRM reaction by carbon deposition and other carbon-induced deactivation mechanisms, which understanding is vital for the improvement of the process, are reviewed. Based on a thorough assessment of literature, perspectives are given on ways to control and mitigate carbon deposition problems related to the use of Ni-based catalysts in DRM by means of manipulating reaction conditions and process parameters as well as through designing and developing highly active coke-resistant Ni-based catalysts.

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Citations: 150

Journal article

Hennequin LM, Kim S, Monroe EA, Eckles TP, Beck N, Mays WD, Fennell PS, Hallett JP, George A, Davis RWet al., 2022,

Reclamation of nutrients, carbon, and metals from compromised surface waters fated to the Salton Sea: Biomass production and ecosystem services using an attached periphytic algae flow-way

, ALGAL RESEARCH-BIOMASS BIOFUELS AND BIOPRODUCTS, Vol: 66, ISSN: 2211-9264

Journal article

Aunedi M, Yliruka M, Dehghan S, Pantaleo AM, Shah N, Strbac Get al., 2022,

Multi-model assessment of heat decarbonisation options in the UK using electricity and hydrogen

, Renewable Energy, Vol: 194, Pages: 1261-1276, ISSN: 0960-1481

Delivering low-carbon heat will require the substitution of natural gas with low-carbon alternatives such as electricity and hydrogen. The objective of this paper is to develop a method to soft-link two advanced, investment-optimising energy system models, RTN (Resource-Technology Network) and WeSIM (Whole-electricity System Investment Model), in order to assess cost-efficient heat decarbonisation pathways for the UK while utilising the respective strengths of the two models. The linking procedure included passing on hourly electricity prices from WeSIM as input to RTN, and returning capacities and locations of hydrogen generation and shares of electricity and hydrogen in heat supply from RTN to WeSIM. The outputs demonstrate that soft-linking can improve the quality of the solution, while providing useful insights into the cost-efficient pathways for zero-carbon heating. Quantitative results point to the cost-effectiveness of using a mix of electricity and hydrogen technologies for delivering zero-carbon heat, also demonstrating a high level of interaction between electricity and hydrogen infrastructure in a zero-carbon system. Hydrogen from gas reforming with carbon capture and storage can play a significant role in the medium term, while remaining a cost-efficient option for supplying peak heat demand in the longer term, with the bulk of heat demand being supplied by electric heat pumps.

Journal article

Romano MC, Antonini C, Bardow A, Bertsch V, Brandon NP, Brouwer J, Campanari S, Crema L, Dodds PE, Gardarsdottir S, Gazzani M, Kramer GJ, Lund PD, Mac Dowell N, Martelli E, Mastropasqua L, McKenna RC, Monteiro JGM-S, Paltrinieri N, Pollet BG, Reed JG, Schmidt TJ, Vente J, Wiley Det al., 2022,

Comment on "How green is blue hydrogen?"

, ENERGY SCIENCE & ENGINEERING, Vol: 10, Pages: 1944-1954

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Citations: 14

Journal article

Fan D, Chapman E, Khan A, Iacoviello F, Mikutis G, Pini R, Striolo Aet al., 2022,

Anomalous transport of colloids in heterogeneous porous media: a multi-scale statistical theory

, Journal of Colloid and Interface Science, Vol: 617, Pages: 94-105, ISSN: 0021-9797

HypothesisTransport of suspended colloids in heterogeneous porous media is a multi-scale process that exhibits anomalous behavior and cannot be described by the Fickian dispersion theory. Although many studies have documented colloids’ transport at different length scales, a theoretical basis that links pore- to core-scale observations remains lacking. It is hypothesized that a recently proposed pore-scale statistical kinetic theory is able to capture the results observed experimentally.ExperimentsWe implement a multi-scale approach via conducting core-flooding experiments of colloidal particles in a sandstone sample, simulating particles flowing through a sub-volume of the rock’s digital twin, and developing a core-scale statistical theory for particles’ residence times via upscaling the pore-scale kinetic theory. Experimental and computational results for solute transport are used as benchmark.FindingsBased on good agreement across the scales achieved in our investigation, we show that the macroscopically observed anomalous transport is particle-type dependent and stems from particles’ microscopic dispersion and deposition in heterogeneous flow fields. In particular, we reveal that residence-time distributions (i.e., breakthrough curve) obey a closed-form function that encompasses particles’ microscopic dynamics, which allows investigations of a whole transition from pre-asymptotic to asymptotic behavior. The physical insights attained could be useful for interpreting experimental data and designing colloidal tracers.

Journal article

Ghaedi H, Kalhor P, Zhao M, Clough PT, Anthony EJ, Fennell PSet al., 2022,

Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO<sub>2</sub> absorption: Characterizations and DFT analysis

, FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING, Vol: 16, ISSN: 2095-2201

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Citations: 10

Journal article

Spurin C, Rucker M, Moura M, Bultreys T, Garfi G, Berg S, Blunt MJ, Krevor Set al., 2022,

Red Noise in Steady-State Multiphase Flow in Porous Media

, WATER RESOURCES RESEARCH, Vol: 58, ISSN: 0043-1397

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Citations: 11

Journal article

Gonzalez-Garay A, Bui M, Freire Ordóñez D, High M, Oxley A, Moustafa N, Sáenz Cavazos PA, Patrizio P, Sunny N, Mac Dowell N, Shah Net al., 2022,

Hydrogen production and its applications to mobility

, Annual Review of Chemical and Biomolecular Engineering, Vol: 13, Pages: 501-528, ISSN: 1947-5438

Hydrogen has been identified as one of the key elements to bolster longer-term climate neutrality and strategic autonomy for several major countries. Multiple road maps emphasize the need to accelerate deployment across its supply chain and utilization. Being one of the major contributors to global CO2 emissions, the transportation sector finds in hydrogen an appealing alternative to reach sustainable development through either its direct use in fuel cells or further transformation to sustainable fuels. This review summarizes the latest developments in hydrogen use across the major energy-consuming transportation sectors. Rooted in a systems engineering perspective, we present an analysis of the entire hydrogen supply chain across its economic, environmental, and social dimensions. Providing an outlook on the sector, we discuss the challenges hydrogen faces in penetrating the different transportation markets.

Journal article

Heldebrant DJ, Kothandaraman J, Mac Dowell N, Brickett Let al., 2022,

Next steps for solvent-based CO<sub>2</sub> capture; integration of capture, conversion, and mineralisation

, CHEMICAL SCIENCE, Vol: 13, Pages: 6445-6456, ISSN: 2041-6520

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Citations: 16

Conference paper

Wedler C, Aljeshi Y, Trusler J, 2022,

Speed of sound measurements in hydrogen using a new cylindrical resonator at pressures up to 100 MPa

, 27th Thermodynamics Conference

Journal article

Xiao X, Trusler JPM, Yang X, Thol M, Al Ghafri SZS, Rowland D, May EFet al., 2022,

Erratum: “Equation of state for solid benzene valid for temperatures up to 470 K and pressures up to 1800 MPa” [J. Phys. Chem. Ref. Data 50, 043104 (2021)]

, Journal of Physical and Chemical Reference Data, Vol: 51, Pages: 1-11, ISSN: 0047-2689

Journal article

Sanchez-Vicente Y, Trusler JPM, 2022,

Measurements and modelling of vapour-liquid equilibrium for (H2O + N-2) and (CO2 + H2O + N-2) systems at temperatures between 323 and 473 K and pressures up to 20 MPa

, Energies, Vol: 15, ISSN: 1996-1073

Understanding the phase behaviour of (CO2 + water + permanent gas) systems is critical for implementing carbon capture and storage (CCS) processes, a key technology in reducing CO2 emissions. In this paper, phase behaviour data for (H2O + N2) and (CO2 + H2O + N2) systems are reported at temperatures from 323 to 473 K and pressures up to 20 MPa. In the ternary system, the mole ratio between CO2 and N2 was 1. Experiments were conducted in a newly designed analytical apparatus that includes two syringe pumps for fluid injection, a high-pressure equilibrium vessel, heater aluminium jacket, Rolsi sampling valves and an online gas chromatograph (GC) for composition determination. A high-sensitivity pulsed discharge detector installed in the GC was used to measure the low levels of dissolved nitrogen in the aqueous phase and low water levels in the vapour phase. The experimental data were compared with the calculation based on the γ-φ and SAFT-γ Mie approaches. In the SAFT-γ Mie model, the like parameters for N2 had to be determined. We also obtained the unlike dispersion energy for the (H2O + N2) system and the unlike repulsive exponent and dispersion energy for the (CO2 + N2) system. This was done to improve the prediction of SAFT-γ Mie model. For the (H2O + N2) binary system, the results show that the solubility of nitrogen in the aqueous phase was calculated better by the γ-φ approach rather than the SAFT-γ Mie model, whereas SAFT-γ Mie performed better for the prediction of the vapour phase. For the (CO2 + H2O + N2) ternary systems, both models predicted the experimental data for each phase with good agreement

Journal article

Keable D, Jones A, Krevor S, Muggeridge A, Jackson SJet al., 2022,

The effect of viscosity ratio and peclet number on miscible viscous fingering in a dele-shaw cell: a combined numerical and experimental study

, Transport in Porous Media, Vol: 143, Pages: 23-45, ISSN: 0169-3913

The results from a series of well characterised, unstable, miscible displacement experiments in a Hele-Shaw cell with a quarter five-spot source-sink geometry are presented, with comparisons to detailed numerical simulation. We perform repeated experiments at adverse viscosity ratios from 1 to 20 and Peclet numbers from 104 to 106 capturing the transition from 2D to 3D radial fingering and experimental uncertainty. The open-access dataset provides time-lapse images of the fingering patterns, transient effluent profiles, and meta-information for use in model validation. We find the complexity of the fingering pattern increases with viscosity ratio and Peclet number, and the onset of fingering is delayed compared to linear displacements, likely due to Taylor dispersion stabilisation. The transition from 2D to 3D fingering occurs at a critical Peclet number that is consistent with recent experiments in the literature. 2D numerical simulations with hydrodynamic dispersion and different mesh orientations provide good predictions of breakthrough times and sweep efficiency obtained at intermediate Peclet numbers across the range of viscosity ratios tested, generally within the experimental uncertainty. Specific finger wavelengths, tip shapes, and growth are hard to replicate; model predictions using velocity-dependent longitudinal dispersion or simple molecular diffusion bound the fingering evolution seen in the experiments, but neither fully capture both fine-scale and macroscopic measures. In both cases, simulations predict sharper fingers than the experiment. A weaker dispersion stabilisation seems necessary to capture the experimental fingering at high viscosity ratio, which may also require anisotropic components. 3D models with varying dispersion formulations should be explored in future developments to capture the full range of effects at high viscosity ratio and Peclet number.

Journal article

Meka W, Szuhanszki J, Finnry K, Gudka B, Jones J, Pourkashanian M, Fennell PSet al., 2022,

Modeling and Evaluation of Ash-Forming Element Fate and Occurrence in Woody Biomass Combustion in an Entrained-Flow Burner

, ACS OMEGA, Vol: 7, Pages: 16306-16322, ISSN: 2470-1343

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Citations: 1

Journal article

Ward A, Pini R, 2022,

Integrated uncertainty quanti cation and sensitivity analysis of single-component dynamic column breakthrough experiments

, Adsorption, Vol: 28, Pages: 161-183, ISSN: 0929-5607

We have carried out the traditional analysis of a set of dynamic breakthrough experiments on the CO2/He system adsorbing onto activated carbon by fitting a 1D dynamic column breakthrough model to the transient experimental profiles. We have quantified the uncertainties in the fitted model parameters using the techniques of Bayesian inference, and have propagated these parametric uncertainties through the dynamic model to assess the robustness of the modelling. We have found significant uncertainties in the outlet mole fraction profile, internal temperature profile and internal adsorption profiles of approximately ±15%. To assess routes to reduce these uncertainties we have applied a global variance-based sensitivity analysis to the dynamic model using the Sobol method. We have found that approximately 70% of the observed variability in the modelling outputs can be attributed to uncertainties in the adsorption isotherm parameters that describe its temperature dependence. We also make various recommendations for practitioners, using the developed Bayesian statistical tools, regarding the choice of the isotherm model, the choice of the fitting data for the extraction of system specific parameters and the simplification of the wall energy balance.

Conference paper

O'Dwyer E, Falugi P, Shah N, Kerrigan Eet al., 2022,

Automating the data-driven predictive control design process for building thermal management

, ECOS 2022 35th International Conference on Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems

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Journal article

Pan Z, Trusler JPM, 2022,

Refractive index effects in pendant drop tensiometry

, International Journal of Thermophysics, Vol: 43, Pages: 1-14, ISSN: 0195-928X

An optical model is established to investigate the effects of refractive index changes on the measurement of interfacial tension by the pendant drop method with axisymmetric drop shape analysis. In such measurements, light passes from the pendant drop through a surrounding bulk phase, an optical window and air to reach the lens of the camera system. The relation between object and image size is typically determined by calibration and, if the refractive indices of any of the materials in the optical path change between calibration and measurement, a correction should be made. The simple model derived in this paper allows corrections to be calculated along with the corresponding contribution to the overall uncertainty of the interfacial tension. The model was verified by measurements of the interfacial tension between decane and water under two different calibration conditions. Neglect of the correction was shown to cause errors of up to 6 % when the bulk phase changed from air (during calibration) to water (during measurements) and of about 9 % when the system was calibrated without the optical window used for the final measurements. The refraction changes due to high pressures and supercritical fluid states can also lead to measurement errors. The proposed model can facilitate more accurate interfacial tension measurements and reduce the amount of repetitive calibration work required.

Journal article

Pan Z, Trusler JPM, 2022,

Interfacial tensions of systems comprising N2, 7 mass% KI (aq), decane and iododecane at elevated pressures and temperatures

, Fluid Phase Equilibria, Vol: 556, Pages: 113364-113364, ISSN: 0378-3812

Interfacial tension (IFT) between reservoir fluids is an important property in enhanced oil recovery (EOR) and carbon geological storage (CGS). Quantitative knowledge of IFT is needed to support and assist the interpretation of multiphase flow and wetting behaviour in porous media and to facilitate numerical reservoir simulation. Iododecane and iodide-containing brines are common contrast agents in visualisation of multiphase flow in porous media by X-ray CT imaging. The effect of the introduced contrast agents on the IFT was studied in this work by means of pendant-drop experiments and modelling with the density-gradient theory. We report experimental IFTs between N2, 7 mass% KI (aq), and decane-iododecane mixtures with various iododecane mass fractions at temperatures from 298 K to 353 K and pressures from 1 MPa to 30 MPa. The IFTs between N2 and the liquid phases decrease with the increase of either pressure or temperature and increase with the increasing KI molality or iododecane mass fraction. The IFTs between H2O and decane-iododecane mixtures decrease with temperature or iododecane mass fraction and increase slightly with increasing pressure. The IFT data were modelled by means of the density-gradient theory coupled with the volume-translated Peng-Robinson equation of state. Empirical equations were also developed to correlate all of the measured data. A workflow was proposed for estimating the IFTs between gas, brine and the doped hydrocarbon systems based on the experimental and modelling work.

Journal article

Garfi G, John CM, Rucker M, Lin Q, Spurin C, Berg S, Krevor Set al., 2022,

Determination of the spatial distribution of wetting in the pore networks of rocks

, JOURNAL OF COLLOID AND INTERFACE SCIENCE, Vol: 613, Pages: 786-795, ISSN: 0021-9797

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Citations: 19

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Precursor engineering of hydrotalcite-derived redox sorbents for reversible and stable thermochemical oxygen storage

Commonly Asked Questions in Thermodynamics

Speed of sound measurements in hydrogen using a new cylindrical resonator at pressures up to 100 MPa

Automating the data-driven predictive control design process for building thermal management