Temperature Dependence Of Solubility Research Articles

Solutions and case studies for thermally driven reactive transport and porosity evolution in geothermal systems (reactive Lauwerier problem)

Abstract. Subsurface non-isothermal fluid injection is a ubiquitous scenario in energy and water resource applications, which can lead to geochemical disequilibrium and thermally driven solubility changes and reactions. Depending on the nature of the solubility of a mineral, the thermal change can lead to either mineral dissolution or precipitation (due to undersaturation or supersaturation conditions). Here, by considering this thermo-hydro-chemical (THC) scenario and by calculating the temperature-dependent solubility using a non-isothermal solution (the so-called Lauwerier solution), thermally driven reactive transport solutions are derived for a confined aquifer. The coupled solutions, hereafter termed the “reactive Lauwerier problem”, are developed for axisymmetric and Cartesian symmetries and additionally provide the porosity evolution in the aquifer. The solutions are then used to study two common cases: (I) hot CO2-rich water injection into a carbonate aquifer and (II) hot silica-rich water injection into a sandstone aquifer, leading to mineral dissolution and precipitation, respectively. We discuss the timescales of such fluid–rock interactions and the changes in hydraulic system properties. The solutions and findings contribute to the understanding and management of subsurface energy and water resources, such as aquifer thermal energy storage, aquifer storage and recovery and reinjection of used geothermal water. The solutions are also useful for developing and benchmarking complex coupled numerical codes.

The role of temperature-dependent solubility in the stability of thermohaline convection within a Voigt-fluid layer

The study focuses on both linear and weakly nonlinear stability analyses of thermohaline convection within a Voigt-fluid layer, considering the effects of temperature-dependent solubility. Analytical methods are employed to derive conditions for the onset of both stationary and oscillatory convection. The linear stability analysis is performed using normal mode analysis to explore how various physical parameters influence the initiation of convection. Notably, unlike Newtonian fluids, the Navier-Stokes-Voigt fluid suppresses the typical quasiperiodic bifurcation from a steady state. To gain deeper insight into the onset of convection, a weakly nonlinear stability analysis is conducted using a modified perturbation method, leading to the Ginzburg-Landau equation. This reveals the potential for subcritical instability, a phenomenon not fully captured by linear analysis alone. Additionally, the study examines how different physical parameters affect convective heat and mass transfer, with findings that align with previous studies in specific limiting cases.

From enzyme dispersion to purification: Optimizing biocatalytic membranes for high-purity ginsenoside Rd production

This study presents a novel biocatalytic membrane (BM) system for the continuous production of high-purity ginsenoside Rd. Recognizing that enzymes concentrated on one side of BM caused by reverse filtration hinder substrate access and catalytic efficiency, polyethyleneimine (PEI) and polyallylamine hydrochloride (PAH) were added during dopamine (DA) deposition. They effectively disrupted the clustering of enzyme molecules, enabling a more homogeneous enzyme distribution within BMs, as confirmed by microscopy, activity assays, and simulations. This controlled dispersion, facilitated by Protein-Polyelectrolyte Complexes (PPCs) formation, significantly improved substrate accessibility and catalytic performance. Exceptional catalytic performance was exhibited by the optimized PDA/PEI BM (using 1800 Da PEI), enabling highly efficient conversion of Rb1 to Rd. This high conversion efficiency, coupled with the inherent temperature-dependent solubility of Rd, enables a remarkably simple purification process. By exploiting Rd precipitation upon cooling, high-purity (93.1 %) Rd was achieved at a 55.6 % recovery from a 70 % purity Rb1 feed using a simple solid–liquid separation, eliminating the need for other separation techniques. This study provides new insights into the preparation of BMs and offers innovative strategies for the transformation and purification of ginsenosides.

Measuring Oxygen Solubility in Amorphous and Semicrystalline Polyolefins Using Test Particle Insertion: A Comparative Study of Polyethylene and Isotactic Polypropylene.

The test particle insertion method is used to study the solubility of oxygen in two commonly used polymers: polyethylene (PE) and isotactic polypropylene (iPP). Amorphous samples for both polymers were prepared by means of Monte Carlo and molecular dynamics simulations, and the oxygen solubility was measured across different temperatures. The solubility-temperature dependence for iPP proved to be nonmonotonic due to the interplay between binding and reorganizational enthalpy, while for PE, it appeared to be monotonic based on the available data in the studied temperature range. A broad comparison to experiments and simulations is included. Further oxygen insertions were also performed in semicrystalline PE and iPP samples at ambient temperature, and the obtained values were compared to a linear relationship which correlates the solubility in the purely amorphous phase with the solubility in the crystalline phase. The solubility of PE closely follows the linear relationship, while iPP exhibits some divergence. All the semicrystalline samples were previously annealed at elevated temperatures for long periods (a few μs), and a strong effect of annealing was observed on the structure and the solubility of iPP. A well-developed iPP lamellar structure emerged at longer annealing times, while PE develops that structure already in the early crystallization stages. The solubility of semicrystalline iPP samples with lamellar morphology exhibited better agreement with extrapolated solubility values of the amorphous state─the extrapolation was made using a linear relationship connecting solubility in the purely amorphous phase and solubility in mixed phases (amorphous and crystalline). Results on the correlation of the solubility with the local structural ordering are also present.

Impact of Temperature on the Solubility of Ionic Compounds in Water in Cameroon

Purpose: The aim of the study was to assess impact of temperature on the solubility of ionic compounds in water in Cameroon. Methodology: This study adopted a desk methodology. A desk study research design is commonly known as secondary data collection. This is basically collecting data from existing resources preferably because of its low cost advantage as compared to field research. Our current study looked into already published studies and reports as the data was easily accessed through online journals and libraries. Findings: The study found that the solubility of most ionic compounds increases with an increase in temperature. This is because higher temperatures provide more kinetic energy to the ions, helping them to break free from the crystal lattice and dissolve in water. For example, the solubility of salts like potassium nitrate (KNO3) significantly increases as the temperature rises, allowing more of the compound to dissolve. However, this trend is not universal for all ionic compounds. Some, such as calcium sulfate (CaSO4), exhibit a decrease in solubility with rising temperature. This anomaly can be attributed to the exothermic nature of the dissolution process for these compounds, where heat is released when they dissolve. As temperature increases, the equilibrium shifts to favor the solid form, reducing solubility. Therefore, while temperature generally enhances the solubility of ionic compounds in water, specific behaviors can vary depending on the individual compound's dissolution characteristics and thermodynamic properties. Implications to Theory, Practice and Policy: Le Chatelier’s principle, Arrhenius theory of dissociation and solubility product constant (KSP) theory may be used to anchor future studies on assessing impact of temperature on the solubility of ionic compounds in water in Cameroon. Practical applications of temperature-dependent solubility data should be integrated into industrial processes, particularly in fields such as pharmaceuticals, fertilizers, and desalination. Policymakers should consider incorporating temperature-dependent solubility data into environmental regulations, particularly concerning water pollution and waste management.

Mechanism study of synergistic aluminum extraction and purification by ammonium for high-value conversion of secondary aluminum dross

Secondary aluminum dross (SAD) constitutes a significant volume of hazardous solid waste with huge productions. Balancing extraction efficiency and purity within the current resourcing recovery process proves challenging and impedes high-value conversion. Consequently, the NH4HSO4-H2SO4 system was employed in this study to convert SAD into high-purity alumina nanoparticles, and the effect of ammonium was investigated. The results indicated that the leaching rate reached 85.98 % under the optimum conditions (170 °C, [Htot]=12 mol/L, 16/1,6 h); the interaction of NH4+ and H+ with the oxygen atoms on the surface of Al2O3 was demonstrated to enhance the reactivity of the aluminum atoms by DFT calculations. The incorporation of NH4+ also facilitated the separation of aluminum by leveraging the temperature-dependent solubility characteristic of NH4Al(SO4)2. Molecular dynamics simulation revealed that NH4+ inhibits the diffusion rate of Al3+, thereby regulating the doping impurities such as Mg and Ca, and improving the purity of Al2O3 (95.29–99.64 %). Additionally, Nanoscale regulation was executed through the conversion of the NH4AlO(OH)HCO3 precursor and control. The sintering and agglomeration problems brought about by pyrolysis in atmospheres such as H2O and SO3 were avoided. This research provides reference for the high-value utilization of aluminum-containing solid waste.

Analyzing the upscaling potential and geospatial siting of calcination-free calcium hydroxide production in the United States

This study evaluates the techno-economic feasibility and the embodied carbon dioxide intensity (eCI) of a novel process for producing nominally pure (>95 mass %) calcium hydroxide without the need for the thermal calcination of limestone. The process relies on the aqueous extraction of calcium from alkaline industrial wastes following which portlandite (Ca(OH)2: CH, a.k.a. slaked lime or hydrated lime) is precipitated by application of a waste-heat based thermal swing. This approach takes advantage of the temperature dependent solubility of CH at ambient pressure. We evaluated the feasibility of implementing this process in the U.S. based on the geospatial availability of waste heat and slags as a Ca-source. For the base case, the cost of production of “Low-Temperature Portlandite (LTP)” is 2-to-3 times that of traditional portlandite (∼$180/tonne). The main driver of cost is the electricity demand for reverse osmosis (RO) which is used to concentrate Ca-ions in solution, and the costs of membrane replacement. Our sensitivity analysis showed that parity with the cost of production of traditional portlandite is readily achievable by selecting membranes with better durability (i.e., better pH resistance) and flux (i.e., higher permeability) without sacrificing selectivity. Significantly, LTP features an eCI that is between 40%- and - 80 % lower than its traditional counterpart when electricity is sourced from natural gas combustion or wind power, respectively. Finally, our geospatial analysis reveals that there are three areas in the U.S. with the potential for implementation of industrial-scale facilities that could produce at least 50 tonnes of pure Ca(OH)2 per day, while achieving a production cost of ∼$270 per tonne of Ca(OH)2, owing to the proximity between slag feedstocks and waste heat sources.

Experimental and thermodynamic investigation of gemifloxacin solubility in supercritical CO2 for the production of nanoparticles

The effective use of the supercritical technology in the production of new pharmaceutical formulations with greater bioavailability requires the determination of the solubility of pharmaceutical substances in supercritical CO2 (scCO2) at different conditions. In the current work, the solubility of an antibacterial compound, Gemifloxacin, was measured at various temperatures (308 to 338 K), and pressures (120 to 300 bar). This compound has a poor solubility in scCO2 (0.02 × 10−4 to 0.67 × 10−4 mole fraction or 0.0156 to 0.5891 g.kg−1). Furthermore, some popular empirical models and three thermodynamic approaches (SRK and PR equations of state, and the regular solution model) were applied to correlate and predict the solubility of Gemifloxacin in scCO2. The regular solution model with temperature-dependent solubility parameter (mean AARD% = 2.32–4.34) and the SRK-based model (mean AARD% = 7.47), exhibited the highest accuracy in fitting the experimental data.

Molecular Interaction Activities of Phenylephrine Hydrochloride with Aqueous System by using Physicochemical Properties at 298.15, 303.15, 308.15 and 313.15 K

Abstract: The solubilizing tendency of the phenylephrine hydrochloride (PHC) with water was supported by the intermolecular interaction (IMI). The effect of PHC concentration with water molecules on the interaction by using physicochemical properties (PCP) was investigated at 298.15, 303.15, 308.15 and 313.15 K. The PCP such as density (ρ, g cm -3 ), Apparent Molar Volume (Vϕ,cm 3 ·mol−1 ), viscosity (η, mPa.s), and surface tension (γ,mNm-1 ) of PHC in aqueous solution have been determined at 298.15, 303.15, 308.15 and 313.15 K. The PCP determine the state of intermolecular forces (IMF) between PHC and water (W). The concentration of PHC ranged from 0.02- 0.10 millimolar (mM) as a binary system in water. This study shows molecular interaction mechanism moderated through PCPs to assess state of IMF produced on PHC-Water interaction at 298.15, 303.15, 308.15 and 313.15 K which revealed that structural potential of PHC with water responsible for develop interaction. The PCP data confirms structural behavior of PHC with water for intermolecular interaction and increases with increasing concentration of PHC. The temperature dependent solubility determined at 298.15, 303.15, 308.15 and 313.15 K which indicates that on increasing temperature the significant change found in PCP. This is due to structure breaking effects of PHC with water furnished disruption of hydrogen bond (HB) in water and electrostatic interactions (EI).

Temperature Dependent Solubility and Catalytic behaviour of K2CO3 and Na2CO3 during Transesterification of Calophyllum Inophyllum Oil and its Fuel Properties

AbstractThe current work is focused on the solubility and catalytic behaviour of K2CO3, and Na2CO3 during the synthesis of biodiesel from Calophyllum Inophyllum oil (CIO) in methanol. The solubility of K2CO3, and Na2CO3 in methanol is not straight forward, as both form their respective methoxides and bicarbonates on solubility in methanol. Therefore to understand catalytic behaviour of both carbonates, it is essential to estimate sodium and potassium methoxides, and bicarbonates formed at different temperatures. In this regard, the catalytic behaviour of both carbonates was studied between 50 °C to 65 °C. Therefore, solubility behaviour of both carbonates explored during the synthesis of biodiesel from CIO by transesterification process. At higher temperature, the concentration of potassium and sodium methoxides decreased and their bicarbonate concentration increased. This solubility behaviour found to be more useful to differentiate homogeneous and heterogeneous catalytic route for biodiesel synthesis. At higher temperature, 65 °C, K2CO3, and Na2CO3 exhibited heterogeneous catalytic behaviour, but Na2CO3 showed relatively higher heterogeneous catalytic behaviour as it form higher concentration of insoluble sodium bicarbonate. Therefore, Na2CO3 could be a better heterogeneous catalyst for biodiesel synthesis at higher temperatures, 65 °C, as it produces low concentration of sodium methoxide which is an advantage from post biodiesel treatment standpoint.

Hydrogen in Compounds and Alloys with A15 Structure

In the present work, a theoretical study of atomic ordering in the A3BCx alloy is carried out. The mutual influence of the ordering and solubility of impurity C in the A3B alloy is studied. The dependences of solubility on the composition of the alloy, temperature, degree of long-range order are found and studied. In addition, the criteria for the manifestation of extremity in the concentration and temperature dependences of solubility are obtained. The atomic ordering is studied using the average-energies’ method; the features of the C impurity solubility in the A3B alloy are elucidated using the configuration method. Experiments confirming the results of the theory are currently unknown to authors. However, the available experimental data on determining the temperatures of martensitic transformation (Tm) and superconducting transition (Tc) for the Nb3SnHx alloy allow us to hope and assert a possible agreement between the data of theory and experiment.

Thermoresponsive and Photocrosslinkable Poly(2-alkyl-2-oxazoline) Toolbox - Customizable Ultralow-Fouling Hydrogel Coatings for Blood Plasma Environments.

This study focuses on developing surface coatings with excellent antifouling properties, crucial for applications in the medical, biological, and technical fields, for materials and devices in direct contact with living tissues and bodily fluids such as blood. This approach combines thermoresponsive poly(2-alkyl-2-oxazoline)s, known for their inherent protein-repellent characteristics, with established antifouling motifs based on betaines. The polymer framework is constructed from various monomer types, including a novel benzophenone-modified 2-oxazoline for photocrosslinking and an azide-functionalized 2-oxazoline, allowing subsequent modification with alkyne-substituted antifouling motifs through copper(I)-catalyzed azide-alkyne cycloaddition. From these polymers surface-attached networks are created on benzophenone-modified gold substrates via photocrosslinking, resulting in hydrogel coatings with several micrometers thickness when swollen with aqueous media. Given that poly(2-alkyl-2-oxazoline)s can exhibit a lower critical solution temperature in water, their temperature-dependent solubility is compared to the swelling behavior of the surface-attached hydrogels upon thermal stimulation. The antifouling performance of these hydrogel coatings in contact with human blood plasma is further evaluated by surface plasmon resonance and optical waveguide spectroscopy. All surfaces demonstrate extremely low retention of blood plasma components, even with undiluted plasma. Notably, hydrogel layers with sulfobetaine moieties allow efficient penetration by plasma components, which can then be easily removed by rinsing with buffer.

In Vitro Studies Regarding the Effect of Cellulose Acetate-Based Composite Coatings on the Functional Properties of the Biodegradable Mg3Nd Alloys.

Magnesium (Mg) alloys are adequate materials for orthopedic and maxilo-facial implants due to their biocompatibility, good mechanical properties closely related to the hard tissues, and processability. Their main drawbacks are the high-speed corrosion process and hydrogen release. In order to improve corrosion and mechanical properties, the Mg matrix can be strengthened through alloying elements with high temperature-dependent solubility materials. Rare earth elements (RE) contribute to mechanical properties and degradation improvement. Another possibility to reduce the corrosion rate of Mg-based alloys was demonstrated to be the different types of coatings (bioceramics, polymers, and composites) applied on their surface. The present investigation is related to the coating of two Mg-based alloys from the system Mg3Nd (Mg-Nd-Y-Zr-Zn) with polymeric-based composite coatings made from cellulose acetate (CA) combined with two fillers, respectively hydroxyapatite (HAp) and Mg particles. The main functions of the coatings are to reduce the biodegradation rate and to modify the surface properties in order to increase osteointegration. Firstly, the microstructural features of the experimental Mg3Nd alloys were revealed by optical microscopy and scanning electron microscopy (SEM) coupled with energy-dispersive spectroscopy. Apart from the surface morphology revealed by SEM, the roughness and wettability of all experimental samples were evaluated. The corrosion behavior of the uncoated and coated samples of both Mg3Nd alloys was investigated by immersion testing and electrochemical testing using Simulated Body Fluid as the medium. The complex in vitro research performed highlights that the composite coating based on CA with HAp particles exhibited the best protective effect for both Mg3Nd alloys.

First-principles study on mechanical properties and retention behaviors of hydrogen in W by additions of Re and Mo

Understanding the alloying effects on service performances of hydrogen in W has been regarded as a hot issue for designing plasma-facing materials. In our work, first-principles calculation was used to comparatively investigate the thermodynamic stabilities, mechanical properties and retention behaviors of hydrogen in W by additions of Re and Mo. It is shown that the ductility and damage tolerance of WH phases are improved through the alloying of Re and Mo, and one of Re plays a more significant role. Moreover, the temperature-dependent solubility, diffusivity, and permeability of hydrogen in W, WRe and WMo alloys are calculated by combining Sievert's law and transition state theory. The derived results match well with experimental observations in the literature, and offer direct explanations for different influences of additive Re and Mo on hydrogen retention.

The Temperature-Dependent Phase Transformation and Microstructural Characterisation in In-Sn Solder Alloys

Indium-based solder alloys are considered candidates for the next generation of low-temperature solder materials, especially for superconducting joints because of the properties of the β-In3Sn phase. The temperature-dependent phase transformation and thermal expansion behaviour of two different solder compositions including In-35Sn (in wt.%) and In-25.6Sn have been characterised using an in situ synchrotron powder X-ray diffraction method. The c-axis of the β-In3Sn unit cell in the In-35Sn alloy exhibited a complex relationship with increasing temperature compared to the positive increasing trend in In-25.6Sn due to the temperature-dependent solubility of Sn in β-In3Sn and change in the volume fraction of phases commencing at 80°C. In situ heating scanning electron microscopy recorded a real-time melting-solidification microstructure variation and phase transition during annealing at 90°C that was further analysed using energy dispersive X-ray spectroscopy. The observations are discussed with respect to the lattice parameters of the γ-InSn4 and β-In3Sn phases and the proportions and composition of both phases present within the alloys.

Modeling the temperature-dependent solubility of salts in organic solvents

The temperature-dependent solubility of salts in organic solvents is of particular interest in nearly water-free multi-component systems, such as chemical reactions at extreme conditions, e.g., carboxylation reactions or Suzuki-Miyaura reactions. In this work, a novel modeling approach is proposed, which utilizes the correlative Pitzer model and the equation of state ePC-SAFT advanced to model the temperature-dependent solubility of salts in organic solvents. The proposed approach was applied to model the temperature-dependent solubility of CsCl in the organic solvents methanol, ethanol, and N-methyl-2-pyrrolidone (NMP) over a temperature range from T = 273.15 K to T = 333.15 K. The Pitzer model was used to correlate accurately temperature-dependent osmotic coefficients (OC). Pitzer was then used to determine ePC-SAFT binary interaction parameters and to determine the thermodynamic solubility product KSP of the salts over the temperature. Missing OC data were measured in this work using vapor-pressure osmometer for Na2CO3 and Cs2CO3. The resulting KSP values do not depend on the solvent, and they were used as an input into ePC-SAFT to model the temperature-dependent solubility of salts in organic solvents. Excellent agreement was achieved for CsCl, and the approach was then transferred to carbonate salts (Na2CO3 and K2CO3), which form multiple hydrates with water. Hypothetical KSP values of the anhydrous form were determined via the van ’t Hoff equation and successfully allowed modeling of the solubility of (anhydrous) Na2CO3 and K2CO3 in methanol, ethanol, and NMP. To conclude, a combination of accurate KSP values together with a robust thermodynamic model, such as ePC-SAFT advanced, can help to reduce the experimental burden in screening the solubility of salts in organic solvents over the temperature.

Temperature responsive crosslinked starch-kraft lignin macromolecule

Starch is a natural polymer with a relatively simple structure and limited solubility in water. Kraft lignin (KL) is a complex biopolymer obtained as a by-product from the delignification of wood and grasses. The present work reports developing a temperature-responsive high molecular weight macromolecule from crosslinking KL and starch (KLS). The NMR and XPS analyses quantified the changes in the aromatic and anhydroglucose units of KL and starch, observing a higher content of C-O-C bonds, which confirms the presence of glycerol ether cross-linkages between starch and KL in KLS. The rheological analysis of KLS dispersions revealed the formation of a thermo-responsive structured network. The temperature-dependent water solubility and rheological characteristics of KLS were related to the presence of hydrophilic starch chains, crosslinking degree, and physicochemical characteristics of KL. The incorporation of KL and ether crosslinks increased the thermal stability of KLS. Because of its multiple functional groups and large molecular weight (3.6–4.2 × 105 g/mol) that was arranged in an extended globular shape, KLS-5 formed a gel-like structure after a heating-cooling treatment. Overall, the results confirmed that incorporating lignin in starch would fabricate sustainable materials with potentially altered applications, such as temperature-responsive hydrogels and films.

Methods of incorporation of new reaction products in thermodynamic databases of cementitious systems

Strategic blending of supplementary cementitious materials (SCMs) into ordinary portland cement (OPC) helps reduce energy use and greenhouse gas emissions from concrete production. Expanding thermodynamic databases to include new reaction products from blended cements improves computational approaches used to understand the impact of blending SCMs with cement. Determination of thermodynamic parameters of cement reaction products based on temperature-dependent solubility is widely used in cement research; however, assumptions, limitations, and potential errors due to intercorrelation of the thermodynamic parameters in these calculation methods are rarely discussed. Here, methods for obtaining thermodynamic parameters are critically reviewed, including discussion of experimental validation. The discussion herein provides useful guidance to improve and validate the process of determining thermodynamic parameters of new reaction products from SCM-OPC reactions.

Organic solvent free PbI2 recycling from perovskite solar cells using hot water

Perovskite solar cells represent an emerging and highly promising renewable energy technology. However, the most efficient perovskite solar cells critically depend on the use of lead. This represents a possible environmental concern potentially limiting the technologies’ commercialization. Here, we demonstrate a facile recycling process for PbI2, the most common lead-based precursor in perovskite absorber material. The process uses only hot water to effectively extract lead from synthetic precursor mixes, plastic- and glass-based perovskites (92.6 – 100% efficiency after two extractions). When the hot extractant is cooled, crystalline PbI2 in high purity (> 95.9%) precipitated with a high yield: from glass-based perovskites, the first cycle of extraction / precipitation was sufficient to recover 94.4 ± 5.6% of Pb, whereas a second cycle yielded another 10.0 ± 5.2% Pb, making the recovery quantitative. The solid extraction residue remaining is consequently deprived of metals and may thus be disposed as non-hazardous waste. Therefore, exploiting the highly temperature-dependent solubility of PbI2 in water provides a straightforward, easy to implement way to efficiently extract lead from PSC at the end-of-life and deposit the extraction residues in a cost-effective manner, mitigating the potential risk of lead leaching at the perovskites’ end-of-life.

Physiologically Based Biopharmaceutics Modeling of Food Effect for Basmisanil: A Retrospective Case Study of the Utility for Formulation Bridging

Basmisanil, is a lipophilic drug substance, exhibiting poor solubility and good permeability (BCS class 2). A validated physiologically based biopharmaceutics model (PBBM) has been previously described for tablets dosed in the fed state. The PBBM captured the less than proportional increases in exposure at higher doses well and indicated that absorption was dissolution rate-limited below 200 mg while solubility was limiting for higher doses. In this study, a model for dosing in the fasted state is described and is verified for simulation of the food effect where exposures were ~1.5 fold higher when a 660 mg tablet was given with food. The model is then applied to simulate the food effect for a granules formulation given at a lower dose (120 mg). The food effect at the lower dose was reasonably simulated with a ratio of simulated/observed food effect of 1.35 for Cmax and 0.83 for AUC. Sensitivity analysis was carried out for uncertain model parameters to confirm that the model could predict the magnitude of the positive food effect with moderate to high confidence. This study suggests that a verified PBBM can provide a useful alternative to a repeat food effect study when formulation changes are minor. However, there is need for further evaluation of the approach and a definition of what formulation changes are minor in this context. In addition, this work highlights some uncertainties in the handling of solubility in PBBM, in particular around temperature dependency of solubility and the parameterization of bile salt solubilization using measurements in biorelevant media.