Imperial College London

Prof. J. P. Martin Trusler

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermophysics
 
 
 
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Contact

 

+44 (0)20 7594 5592m.trusler Website

 
 
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Assistant

 

Miss Jessica Baldock +44 (0)20 7594 5699

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
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259 results found

Ruffine L, Trusler JPM, 2024, Corrigendum to “Phase behaviour of mixed-gas hydrate systems containing carbon dioxide” [J. Chem. Thermodyn. 42 (2010) 605–611, (S002196140900295X), (10.1016/j.jct.2009.11.019)], Journal of Chemical Thermodynamics, Vol: 189, ISSN: 0021-9614

The authors regret the occurrence of some errors in Table 4, page 609. The corrected version of Table 4 is given below. The authors would like to apologise for any inconvenience caused.

Journal article

Mutailipu M, Song Y, Yao Q, Liu Y, Martin Trusler JPet al., 2024, Solubility and interfacial tension models for CO₂–brine systems under CO₂ geological storage conditions, Fuel, Vol: 357, Pages: 1-15, ISSN: 0016-2361

Thermodynamic properties of the CO2–brine pseudo-binary system are essential for the design of geological carbon storage (GCS) projects, especially those utilizing saline aquifers. The gas–liquid–solid interactions manifest in the interfacial tensions (IFTs) and contact angle determine the injectability, sealing capacity, and storage security of the GCS process. Dissolution of CO2 in the reservoir brine occurs throughout the entire GCS process, leading to enhanced storage capacity but also to acidification of the brine, possibly leading to reservoir or seal damage. Two of the most important thermodynamic properties of the fluids are the mutual solubility and the IFT of the CO2–brine pseudo-binary system. In this work, we report a new correlative model for the IFT between CO2- and water-rich phases over wide ranges of temperature (273 to 473 K) and pressure (up to 100 MPa). The model is parameterized for brines comprising any combinations of sodium, potassium, calcium and magnesium cations with chloride, sulphate and bicarbonate anions up to a total molality of at least 5 mol·kg−1. The independent variables in this new model are reduced temperature, ion molalities and the mole fraction of CO2 dissolved in the aqueous phase. The latter is related to temperature, pressure and ion molalities by an improved model for the mutual solubility. More than 2000 experimental data points were used in the development of the two models. For the IFT of the CO2-H2O binary system, the overall root-mean-square deviation (RMSD) is 0.65 mN·m−1 while the absolute average relative deviation (AARD) is 1.8%. In the case of mutual solubility, the RMSD of CO2 mole fraction in the aqueous phase is 0.0003 and the AARD is 5.5% while, in the non-aqueous phase, the RMSD of H2O mole fraction is 0.0035 and the corresponding AARD is 8.7%. Similar results are found for the CO2-brine systems.

Journal article

Latcham RV, Trusler JPM, 2024, Phase Behavior of Isobutane + CO<inf>2</inf> and Isobutane + H<inf>2</inf> at Temperatures Between 190 and 400 K and at Pressures Up to 20 MPa, International Journal of Thermophysics, Vol: 45, ISSN: 0195-928X

Mixtures containing isobutane, carbon dioxide, and/or hydrogen are found in various industrial processes, green refrigerant systems, and the growing hydrogen industry. Understanding the thermophysical properties of these mixtures is essential for these processes, and depends on reliable experimental data. Making use of an automated static-analytical apparatus, measurements were made of the phase behavior of binary mixtures of isobutane with CO2 and with H2, extending the range of available data for both mixtures. Measurements of the system isobutane + CO2 were carried out along three isotherms at temperatures of (240, 280, and 310) K with pressures from the lower limit of the sampling system (~ 0.5 MPa) to the mixture critical pressure. The results exhibit good agreement with literature data. Measurements on isobutane + H2 were carried out along nine isotherms at temperatures of (190, 240, 280, 311, 339, 363, 375, 390, and 400) K with pressures up to 20 MPa, covering a much broader range of conditions than the one prior investigation. The results have been used to optimize temperature-dependent binary parameters in the Peng–Robinson equation of state with two different mixing rules. This approach was found to perform well in comparison to alternative models.

Journal article

Yang X, Hanzelmann C, Feja S, Trusler JPM, Richter Met al., 2023, Thermophysical Property Modeling of Lubricant Oils and Their Mixtures with Refrigerants Using a Minimal Set of Experimental Data, Industrial and Engineering Chemistry Research, Vol: 62, Pages: 18736-18749, ISSN: 0888-5885

Lubricant oils are used in many technical applications, e.g., in automotive, refrigeration technology, and many other industries. Reliable knowledge of thermophysical properties of such oils is essential, but modeling all of the important properties, including density, phase behavior, heat capacity, entropy, enthalpy, viscosity, and thermal conductivity, remains a key challenge today. To tackle this challenge, we propose a novel modeling approach based on treating the lubricant oil as a quasi-pure fluid, setting up a simple set of equations for all of the important properties of the oil, and developing a parameter fitting procedure using a minimal set of experimental data. This simple model set includes the Patel-Teja-Valderrama cubic equation of state, a simple expression for the ideal gas isobaric heat capacity as a linear function of temperature and residual entropy scaling for viscosity and thermal conductivity. To fit some of the parameters in this model set, two extra models are required: Raoult’s law of boiling point elevation and the modified Rackett equation. As a result, fewer than 20 (at least 12) experimental points are needed to fit all 15 parameters of a pure or quasi-pure component, and one experimental mixture bubble-point pressure is required to enable a binary system prediction. For pure or quasi-pure components, in the liquid phase and not in the vicinity of the critical point, this modeling approach has an uncertainty over large temperature and pressure ranges of less than 7% for viscosity and less than 3% for all other properties. For binary mixtures, except for viscosity, the modeling approach still yields good predictions for all other properties, typically within 8%.

Journal article

Wedler 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 paper

Lombardo G, Menegazzo D, Wedler C, Fedele L, Bobbo S, Trusler Jet al., 2023, Speed of sound measurements and correlation of {(1-x)3,3,3-trifluoropropene (HFO-1243zf) + x2,3,3,3-tetrafluoropropene (H FO-1234yf)} with x= (0.1582, 0.4625, 0.7623) at temperatures from 243.15 to 343.15 K and pressures up to 90 MPa, 22nd European Conference on Thermophysical Properties, Pages: 142-142

Conference paper

Wedler C, Nguyen T-T-G, Pohl S, Span R, Thol M, Trusler Jet 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 paper

Wedler 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

Conference paper

Dhakal S, Al Ghafri SZS, Rowland D, May EF, Trusler JPM, Stanwix PLet 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: 0195-928X

Knowledge 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.

Journal article

Schick D, Chen Q, Hellfajer L, Strangmann A, Figiel P, Trusler JPM, Sadowski G, Held Cet al., 2023, Influence of solvents and salts on CO₂ solubility and the impact on an esterification reaction, Journal of Chemical and Engineering Data, ISSN: 0021-9568

The 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.

Journal article

Wedler 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: 0021-9568

The 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.

Journal article

Wang S, Zhou T, Pan Z, Trusler JPMet 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: 0021-9568

The 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.

Journal article

Klink S, Wedler C, Trusler J, Richter Met al., 2023, Fueling the future: Density, viscosity, and speed of sound measurements of Oxymethylethers at temperatures from (298 to 423) K and pressures from (0.1 to 100) MPa, 22nd European Conference on Thermophysical Properties

Conference paper

Demirdesen D, Wedler C, Low RE, Trusler JPMet al., 2023, Speed of sound in gaseous 1,1-difluoroethene (R1132a) at temperatures between 193 K and 383 K at pressures up to 3 MPa, International Journal of Thermophysics, Vol: 44, Pages: 1-15, ISSN: 0195-928X

The speed of sound in gaseous 1,1-difluoroethene (refrigerant R1132a) was measured at temperatures between 193 K and 383 K at pressures up to the lesser of approximately 85 % of the vapour pressure and 3 MPa. The measurements were carried out using a bespoke cylindrical acoustic resonator. The acoustic path length of the resonator was calibrated as a function of temperature by measuring resonance frequencies of the cavity filled with nitrogen gas. The measurements on nitrogen also served to validate the measurement system. The expanded relative uncertainty of the speed of sound in 1,1-difluoroethene at 95% probability was estimated to be 0.021 %. Comparing the results with a preliminary equation of state for 1,1-difluoroethene shows deviations within ± 0.3 %.

Journal article

Pan Z, Trusler JPM, 2023, Experimental and modelling study of the interfacial tension of (n-decane plus carbon dioxide plus water) in the three phase region, Fluid Phase Equilibria, Vol: 568, Pages: 1-11, ISSN: 0378-3812

The interfacial tensions (IFTs) between hydrocarbon-, water- and CO2-rich phases are important in the processes of carbonated water injection for enhanced oil recovery and carbon geological storage. In this work, the IFTs between decane-rich and water-rich phases, in the presence of the third CO2-rich phase, were measured by the pendant drop method and modelled with the density gradient theory at temperatures from 298.15 K to 353.15 K and at pressures up to the critical point pressure of (CO2 + decane) (maximum 11 MPa at 353 K). The dynamic IFT decreased over time due to CO2 adsorption on the interface and mass transfer into the decane-rich drop until equilibrium was reached. As expected, the equilibrium IFTs were observed to decrease with increasing pressure. At low pressures, the equilibrium IFTs decreased with increasing temperature while, at high pressures, the reverse was observed. By comparing the IFTs of ternary (decane + CO2 + H2O) system with those of binary (decane + H2O) system, it was found that CO2 could reduce system IFT, for example by 15.2 mN/m at T = 333 K and p = 10 MPa. The extent of reduction depends on the solubility of CO2 in the liquid phases and the extent of adsorption at the interface. Furthermore, the equilibrium IFT was found to be linearly dependant on the CO2 concentration in the water-rich phase isothermally, and an empirical relation was developed with an average absolute deviation of 0.3 mN/m. Density gradient theory coupled with the volume translated CPA equation of state was found to provide an accurate description of the IFTs with an average absolute deviation of 0.8 mN/m, proving its capability of predicting IFTs of (alkane + CO2 + water) in the three-phase region. The density profile in the interfacial region is also demonstrated. There is an enrichment of CO2 molecules at the interface and the enrichment is more pronounced with increasing pressure or decreasing temperature.

Journal article

Wedler C, Trusler JPM, 2023, Review of density and viscosity data of pure fatty acid methyl ester, ethyl ester and butyl ester, Fuel, Vol: 339, Pages: 1-13, ISSN: 0016-2361

Biodiesel fuels consist of a mixture of different fatty acid esters. The thermophysical properties of the fatty acid esters are decisive for combustion and storage. Especially density and viscosity influence, e.g., energy density, spray quality and lubrication in a diesel engine. For some of the fatty acid esters, several studies on thermophysical properties can be found in the literature in a wide pressure and a reasonably wide temperature range. However, for several of the esters, data at high pressures as well as low and high temperatures are missing; for some of them, even data at atmospheric pressure are missing. To develop thermophysical property models, comprehensive sets of experimental density and viscosity data are required. Therefore, this work reviews the available experimental data on density and viscosity of fatty acid methyl, fatty acid ethyl and fatty acid butyl esters. Data gaps present in the literature are illuminated. 16 different esters are considered for each of the three ester families. The homologous series of saturated esters from hexanoate (C6:0) to octadecenoate (C18:0) as well as the unsaturated esters oleate (C18:1), linoleate (C18:2), and linolenate (C18:3) are included. In addition, an overview of generalised models for the description of density and viscosity at elevated pressure is given.

Journal article

Bazyleva A, Acree WE, Diky V, Hefter GT, Jacquemin J, Magalhaes MCF, Magee JW, Nordstrom DK, O'Connell JP, Olson JD, Polishuk I, Schmidt KAG, Shaw JM, Trusler JPM, Weir RDet al., 2023, Reference materials for phase equilibrium studies. 2. Solid-liquid equilibria (IUPAC Technical Report), Pure and Applied Chemistry, Vol: 94, Pages: 1-23, ISSN: 0033-4545

This article is the second of three projected IUPAC Technical Reports on reference materials for phase equilibrium studies. The goal of this project was to select reference systems with critically evaluated property values for the verification of instruments and techniques used in phase equilibrium studies of mixtures. This report proposes seven systems for solid–liquid equilibrium studies, covering the four most common categories of binary mixtures: aqueous systems with organic solutes, aqueous systems with inorganic solutes, non-aqueous systems, and systems with low solubility. For each system, the available literature sources, accepted data, smoothing equations, and estimated uncertainties are given.

Journal article

Pan Z, Trusler JPM, 2022, Measurement and modelling of the interfacial tensions of CO2 + decane-iododecane mixtures at high pressures and temperatures, Fluid Phase Equilibria, Vol: 566, Pages: 1-12, ISSN: 0378-3812

Experimentally determined interfacial tensions (IFTs) of CO2 and decane-iododecane mixtures are reported, with iododecane mass fractions of 0%, 50%, 70%, 90% and 100% over the temperature range of 298 K to 353 K and at pressures from 1 MPa up to the mixture critical point pressure. Measurements were carried out in a thermostatic high-pressure view cell by means of the pendant drop method. It was observed that the volume of a fresh drop of hydrocarbon initially increased, while the IFT decreased, before reaching equilibrium values. These observations correspond to two key mechanisms of CO2 flooding: oil swelling and IFT reduction. The equilibrium IFTs decrease with increasing pressure isothermally until the mixture critical point pressure is reached. The IFTs also increase with increasing mass fraction of iododecane. An empirical model was developed that is able to represent the experimental results with an overall average absolute deviation of 0.2 mN∙m−1.The IFT data were modeled with the square gradient theory coupled with the volume-translated Peng-Robinson equation of state. The temperature-independent influence parameters of decane and iododecane were regressed from their surface tensions, while the influence parameter of CO2 was taken from literature. The theoretical predictions are in good agreement with the experimental results with an average absolute deviation of 0.4 mN∙m−1. Finally, we extend a group-contribution approach for the binary interaction parameters in the Peng-Robinson equation of state to encompass the CH2I functional group, thereby facilitating application of the modelling approach to other systems comprising CO2 or N2 with iodoalkanes.

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

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

Conference paper

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

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

Zhang K, Georgiadis A, Trusler JPM, 2022, Measurements and interpretation of crude Oil-Water/Brine dynamic interfacial tension at subsurface representative conditions, Fuel, Vol: 315, Pages: 1-14, ISSN: 0016-2361

Interfacial tensions (IFTs) between crude oil and water or brine systems are critically important in many processes. Exhibited dynamic behavior often remains poorly studied and requires in-depth analysis. In this study, 27 series of dynamic IFT measurements were conducted for three different crude oils in combination with three different aqueous phases (pure water and two synthetic reservoir brines) at temperatures of 298.15, 343.15 and 393.15 K and pressures up to 30 MPa. This study provides a large database of crude oil-water/brine IFTs encompassing reservoir conditions of temperature and pressure. Specific effects of temperature, pressure, and fluid composition on the crude oil-water and oil-brine IFTs were evaluated. The dynamic evolution of the IFT between the crude oils and aqueous phases was categorized according to typical relationships observed. The most commonly observed evolution was an initial rapid decline in IFT, over a period of 100 to 1,000 s, followed by levelling off at a nearly-constant long-term value. However, in certain cases, the initial rapid decline was followed by a broad minimum and a subsequent slow increase towards a nearly-steady long-time value. In either case, the initial decline is described by a simple model based on diffusion of surface-active components in the oil and their subsequent adsorption at the interface. The longer-term behavior may be further attributed to a combination of saturation, rearrangement and dissolution of the surface-active components.

Journal article

Al Ghafri SZS, Munro S, Cardella U, Funke T, Notardonato W, Trusler JPM, Leachman J, Span R, Kamiya S, Pearce G, Swanger A, Rodriguez ED, Bajada P, Jiao F, Peng K, Siahvashi A, Johns ML, May EFet al., 2022, Hydrogen liquefaction: a review of the fundamental physics, engineering practice and future opportunities, Energy and Environmental Science, Vol: 15, ISSN: 1754-5692

Hydrogen is emerging as one of the most promising energy carriers for a decarbonised global energy system. Transportation and storage of hydrogen are critical to its large-scale adoption and to these ends liquid hydrogen is being widely considered. The liquefaction and storage processes must, however, be both safe and efficient for liquid hydrogen to be viable as an energy carrier. Identifying the most promising liquefaction processes and associated transport and storage technologies is therefore crucial; these need to be considered in terms of a range of interconnected parameters ranging from energy consumption and appropriate materials usage to considerations of unique liquid-hydrogen physics (in the form of ortho–para hydrogen conversion) and boil-off gas handling. This study presents the current state of liquid hydrogen technology across the entire value chain whilst detailing both the relevant underpinning science (e.g. the quantum behaviour of hydrogen at cryogenic temperatures) and current liquefaction process routes including relevant unit operation design and efficiency. Cognisant of the challenges associated with a projected hydrogen liquefaction plant capacity scale-up from the current 32 tonnes per day to greater than 100 tonnes per day to meet projected hydrogen demand, this study also reflects on the next-generation of liquid-hydrogen technologies and the scientific research and development priorities needed to enable them.

Journal article

Ansari H, Gong S, Trusler J, Maitland G, Pini Ret al., 2022, Hybrid pore-scale adsorption model for CO2 and CH4 storage in shale, Energy and Fuels, Vol: 36, ISSN: 0887-0624

Making reliable estimates of gas adsorption in shale remains a challenge becausethe variability in their mineralogy and thermal maturity results in a broad distributionof pore-scale properties, including size, morphology and surface chemistry. Here, wedemonstrate the development and application of a hybrid pore-scale model that usessurrogate surfaces to describe supercritical gas adsorption in shale. The model is basedon the lattice Density Functional Theory (DFT) and considers both slits and cylindrical pores to mimic the texture of shale. Inorganic and organic surfaces associatedwith these pores are accounted for by using two distinct adsorbate-adsorbent interaction energies. The model is parameterised upon calibration against experimentaladsorption data acquired on adsorbents featuring either pure clay or pure carbon surfaces. Therefore, in its application to shale, the hybrid lattice DFT model only requiresknowledge of the shale-specific organic and clay content. We verify the reliability ofthe model predictions by comparison against high-pressure CO2 and CH4 adsorptionisotherms measured at 40 ◦C in the pressure range 0.01–30 MPa on four samples fromthree distinct plays, namely the Bowland (UK), Longmaxi (China) and Marcellus shale1(USA). Because it uses only the relevant pore-scale properties, the proposed model canbe applied to the analysis of other shales, minimising the heavy experimental burdenassociated with high pressure experiments. Moreover, the proposed development hasgeneral applicability meaning that the hybrid lattice DFT can be used to the characterisation of any adsorbent featuring morphologically and chemically heterogeneoussurfaces.

Journal article

Wedler C, Trusler J, 2022, Viscosity of Alternative and Synthetic Fuel Surrogates, 20th Meeting of the International Association for Transport Properties

Conference paper

van der Spek M, Banet C, Bauer C, Gabrielli P, Goldthorpe W, Mazzotti M, Munkejord ST, Rokke NA, Shah N, Sunny N, Sutter D, Trusler JM, Gazzani Met al., 2022, Perspective on the hydrogen economy as a pathway to reach net-zero CO2 emissions in Europe, Energy and Environmental Science, Vol: 15, Pages: 1034-1077, ISSN: 1754-5692

The envisioned role of hydrogen in the energy transition – or the concept of a hydrogen economy – has varied through the years. In the past hydrogen was mainly considered a clean fuel for cars and/or electricity production; but the current renewed interest stems from the versatility of hydrogen in aiding the transition to CO2 neutrality, where the capability to tackle emissions from distributed applications and complex industrial processes is of paramount importance. However, the hydrogen economy will not materialise without strong political support and robust infrastructure design. Hydrogen deployment needs to address multiple barriers at once, including technology development for hydrogen production and conversion, infrastructure co-creation, policy, market design and business model development. In light of these challenges, we have brought together a group of hydrogen researchers who study the multiple interconnected disciplines to offer a perspective on what is needed to deploy the hydrogen economy as part of the drive towards net-zero-CO2 societies. We do this by analysing (i) hydrogen end-use technologies and applications, (ii) hydrogen production methods, (iii) hydrogen transport and storage networks, (iv) legal and regulatory aspects, and (v) business models. For each of these, we provide key take home messages ranging from the current status to the outlook and needs for further research. Overall, we provide the reader with a thorough understanding of the elements in the hydrogen economy, state of play and gaps to be filled.

Journal article

Ramdin M, De Mot B, Morrison ART, Breugelmans T, van den Broeke LJP, Trusler JPM, Kortlever R, de Jong W, Moultos OA, Xiao P, Webley PA, Vlugt TJHet al., 2021, Electroreduction of CO2/CO to C2 products: process modeling, downstream separation, system integration, and economic analysis., Industrial and Engineering Chemistry Research, Vol: 60, Pages: 17862-17880, ISSN: 0888-5885

Direct electrochemical reduction of CO2 to C2 products such as ethylene is more efficient in alkaline media, but it suffers from parasitic loss of reactants due to (bi)carbonate formation. A two-step process where the CO2 is first electrochemically reduced to CO and subsequently converted to desired C2 products has the potential to overcome the limitations posed by direct CO2 electroreduction. In this study, we investigated the technical and economic feasibility of the direct and indirect CO2 conversion routes to C2 products. For the indirect route, CO2 to CO conversion in a high temperature solid oxide electrolysis cell (SOEC) or a low temperature electrolyzer has been considered. The product distribution, conversion, selectivities, current densities, and cell potentials are different for both CO2 conversion routes, which affects the downstream processing and the economics. A detailed process design and techno-economic analysis of both CO2 conversion pathways are presented, which includes CO2 capture, CO2 (and CO) conversion, CO2 (and CO) recycling, and product separation. Our economic analysis shows that both conversion routes are not profitable under the base case scenario, but the economics can be improved significantly by reducing the cell voltage, the capital cost of the electrolyzers, and the electricity price. For both routes, a cell voltage of 2.5 V, a capital cost of $10,000/m2, and an electricity price of <$20/MWh will yield a positive net present value and payback times of less than 15 years. Overall, the high temperature (SOEC-based) two-step conversion process has a greater potential for scale-up than the direct electrochemical conversion route. Strategies for integrating the electrochemical CO2/CO conversion process into the existing gas and oil infrastructure are outlined. Current barriers for industrialization of CO2 electrolyzers and possible solutions are discussed as well.

Journal article

Sanchez-Vicente Y, Trusler JPM, 2021, Saturated-phase densities of (CO2 + methylcyclohexane) at temperatures from 298 to 448 K and pressures up to the critical pressure, Journal of Chemical and Engineering Data, Vol: 67, Pages: 54-66, ISSN: 0021-9568

This work reports saturated-phase densities for the CO2 + methylcyclohexane system at temperatures between 298 and 448 K and at pressures up to the critical pressure. The densities were measured with a standard uncertainty of <1.5 kg·m–3 and were fitted along isotherms with a recently developed nonlinear empirical correlation with an absolute average deviation (ΔAAD) of about 1.5 kg·m–3. This empirical correlation also allowed the estimation of the critical pressure and density at each temperature, and the obtained critical pressures were found to be in close agreement with previously published data. We also compare both our density data and vapor–liquid equilibrium (VLE) data from the literature with the predictions from two models: PPR-78 and SAFT-γ Mie. The results show that densities were predicted better with SAFT-γ Mie than with PPR-78, whereas PPR-78 generally performed better for VLE. This could indicate that some of the unlike parameters of SAFT-γ Mie could be further optimized.

Journal article

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