Aqueous Solution System Research Articles

Effect of ferrous iron on the nucleation and growth of CaCO3in slightly basic aqueous solutions

The precipitation of calcium carbonate, CaCO3 and the growth of calcite has been studied in aqueous solutions containing ferrous iron (Fe2+). Two different types of bulk experiments have been carried out: nucleation experiments at constant pH, following the procedure developed by Gebauer et al. (2008), revealed the stabilisation of aragonite induced by the presence of the foreign ions at the expense of calcite and vaterite. Growth experiments, using the constant composition method (Tomson and Nancollas, 1978), clearly showed that calcite growth is inhibited by the presence of Fe2+ and the characterisation of the re-grown calcite crystals by HR-TEM confirmed the predictions obtained with molecular dynamics simulations. Additionally, in situ atomic force microscopy (AFM) flow-through growth experiments directly showed the distortion of the normal calcite growth spirals that lead to macroscopic inhibition of calcite growth. Finally, thermodynamic considerations for the solid solution – aqueous solution system Ca–Fe–CO2–H2O are discussed that allow the modelling of geochemical processes involved in this system, such as geological carbon storage in basaltic rocks.

Multistep crystal growth of oriented fluorapatite nanorod arrays for fabrication of enamel-like architectures on a polymer sheet

Enamel-like fluorapatite (FA) films were produced on a conventional polyvinyl alcohol (PVA) sheet in an aqueous solution system based on simulated body fluid containing fluoride ions. We obtained FA films thicker than 100 μm by multistep crystal growth on the polymer sheet. High-density nucleation of the FA crystals was achieved on the polymer surface having OH groups at a relatively high degree of supersaturation. Crystal growth of the FA nanorods along the c direction was then promoted through geometric selection at a relatively low degree of supersaturation. Multistep epitaxial growth produced enamel-like architectures consisting of c-axis-oriented nanorods with a controlled diameter below 300 nm.

Phase equilibrium of (CO2 + 1-aminopropyl-3-methylimidazolium bromide + water) electrolyte system and effects of aqueous medium on CO2 solubility: Experiment and modeling

New experimental data for solubility of carbon dioxide (CO2) in the aqueous solution of 1-aminopropyl-3-methylimidazolium bromide ([APMIm]Br) with four different water mass fractions (0.559, 0.645, 0.765 and 0.858) at T=(278.15–348.15) K with an interval of T=10K and p=(0.1237–6.9143) MPa were presented. The electrolyte nonrandom two-liquid (eNRTL) model was modified to be applicable for an ionic liquid (IL) aqueous solution system, by introducing an idle factor β to illustrate the association effect of IL molecules. A solution Henry’s constant for CO2 solubility in the IL aqueous solution was defined by introducing a correlative coefficient Rs∗. The vapor-liquid phase equilibrium of the [APMIm]Br-H2O-CO2 ternary system was successfully calculated with the modified eNRTL model. The chemical and physical mechanisms for the ionized CO2 formation and the molecular CO2 dissolved in the solution were identified. The effects of aqueous medium on both chemical and physical dissolution of CO2 in the [APMIm]Br aqueous solution were studied, and a considerable enhancement of the solubility of CO2 with increase of the water content in the solution was observed.

Studies on Behaviors of Critical Aggregation Concentration in Neutral Polymer/Sodium Dodecanoate Aqueous Solution System by means of Light Scattering Method

중성 고분자 폴리비닐피롤리돈 및 폴리에틸옥사졸린과, 음이온 계면활성제 나트륨 도데카노에이트의 3상계 수용액에서 형성되는 임계응집농도(cac)를 광산란법으로 측정하였고, 고분자의 농도, 분자량, 그리고 화학구조에 대한 cac 실험 결과를 Nagarajan 모델 및 Andelman 이론 등으로 분석하였다. 특히 분자량이 충분히 클 경우, cac의 고분자 농도 의존성은 v 자형 거동으로 나타났으나, 분자량이 낮은 시료에서는 서서히 감소하는 현상으로 얻어졌다. 여기서 고분자 농도 C 대신 환산농도 C[η]로 변환시킨 뒤 cac를 재도시하면, 분자량이 다른 시료들의 cac 값들은 서로 겹쳐졌으나, 화학구조가 상이한 경우에는 사슬 유연성이 추가로 도입된 새로운 농도 파라미터 C[η](MSUBw/SUB/RSUBo/SUBSUP2/SUP)SUP3/2/SUP가 사용될 때 cac들의 겹침이 얻어졌다.

Molecular dynamics investigation of desorption and ion separation following picosecond infrared laser (PIRL) ablation of an ionic aqueous protein solution.

Molecular dynamics simulations were performed to characterize the ablation process induced by a picosecond infrared laser (PIRL) operating in the regime of desorption by impulsive vibrational excitation (DIVE) of a model peptide (lysozyme)/counter-ion system in aqueous solution. The simulations were performed for ablation under typical experimental conditions found within a time-of-flight mass spectrometer (TOF-MS), that is in vacuum with an applied electric field (E = ± 107 V/m), for up to 2 ns post-ablation and compared to the standard PIRL-DIVE ablation condition (E = 0 V/m). Further, a simulation of ablation under an extreme field condition (E = 1010 V/m) was performed for comparison to extend the effective dynamic range of the effect of the field on charge separation. The results show that the plume dynamics were retained under a typical TOF-MS condition within the first 1 ns of ablation. Efficient desorption was observed with more than 90% of water molecules interacting with lysozyme stripped off within 1 ns post-ablation. The processes of ablation and desolvation of analytes were shown to be independent of the applied electric field and thus decoupled from the ion separation process. Unlike under the extreme field conditions, the electric field inside a typical TOF-MS was shown to modify the ions' motion over a longer time and in a soft manner with no enhancement to fragmentation observed as compared to the standard PIRL-DIVE. The study indicates that the PIRL-DIVE ablation mechanism could be used as a new, intrinsically versatile, and highly sensitive ion source for quantitative mass spectrometry.

N-doped reduced graphene oxide/waterborne polyurethane composites prepared by in situ chemical reduction of graphene oxide

In this study, N-doped reduced graphene oxide/waterborne polyurethane (NRGO/WPU) composites were prepared by in situ chemical reduction of graphene oxide in an aqueous solution system. The morphology, structure, electrical conductivity, electromagnetic shielding, as well as thermal stability of the NRGO/WPU composites were characterized. The results show that simultaneous chemical reduction and N-doped functionalization of graphene oxide were achieved using diethylenetriamine as a reducing agent and N-doping agent. The introduction of NRGO could endow the WPU with quality electromagnetic interference shielding effectiveness (EMI SE). The composites with 12wt% NRGO content exhibited the EMI SE of 28.3dB at 9GHz. Attributable to the uniform distribution of NRGO in the WPU matrix and its formed network structure, the NRGO/WPU composites had a better electrical conductivity compared with virgin WPU. TG and DTG indicated that the NRGO/WPU composites had a better thermal stability than virgin WPU.

Precisely controlled growth of poly(ethyl acrylate) chains on graphene oxide and the formation of layered structure with improved mechanical properties

A biologically inspired, multilayer laminate structural design is realized by using hybrid films of poly(ethyl acrylate) (PEA) graft graphene oxide (GO) synthesized by Ce(IV)/HNO3 redox system in aqueous solution. Due to the moderate activity of ethyl acrylate (EA) monomers, the added amount of monomers exhibits a linear relationship with the grafted content of PEA on the GO surface. This indicates that the grafting process of PEA chains on the GO surface is well-controlled. Then, hybrid films with layered structures are fabricated by the vacuum-assisted filtration macroscopic assembly method, and the mechanical properties of the formed hybrid structures are investigated. The fracture stress of the film are significant improved to 83.92MPa with even a low content of PEA (3.46wt%). The mechanism of the enhanced mechanical property is related to its unique composite microstructures similar to the brick-and-mortar system in natural nacre.

Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution.

We propose a methodology, based on the combination of classical Molecular Dynamics (MD) simulations with a fully polarizable Quantum Mechanical (QM)/Molecular Mechanics (MM)/Polarizable Continuum Model (PCM) Hamiltonian, to calculate Vibrational Circular Dichroism (VCD) spectra of chiral systems in aqueous solution. Polarization effects are included in the MM force field by exploiting an approach based on Fluctuating Charges (FQ). By performing the MD, the description of the solvating environment is enriched by taking into account the dynamical aspects of the solute-solvent interactions. On the other hand, the QM/FQ/PCM calculation of the VCD spectrum ensures an accurate description of the electronic density of the solute and a proper account for the specific interactions in solution. The application of our approach to (R)-methyloxirane and (l)-alanine in aqueous solution gives calculated spectra in remarkable agreement with their experimental counterparts and a substantial improvement with respect to the same spectra calculated with the PCM.

The rapid coagulation of graphene oxide on La-doped layered double hydroxides

Since graphene oxide (GO) has been found to be one of the toxic graphene-based nanomaterials, the environmental behavior of GO has been studied extensively in aqueous solution systems. In this work, the large ionic radius lanthanum (La) was doped onto the layered double hydroxides (LDHs), which was conducive to remove the negatively charged GO. The results showed that the coagulation of GO on La-doped LDHs was dependent on pH and the types of electrolytes. After calcined at 400°C for 4h, the maximum GO removal capacities could reach 565.8mg/g on Mg/Al/La-CLDHs and 558.6mg/g on Ca/Al/La-CLDHs at GO initial concentration of 120mg/L and LDHs content of 0.2g/L. The short equilibrium time and high removal capacity suggested the huge advantage of LDHs in practical applications. More importantly, the La-doped LDHs could still exhibit high removal capacities after five cycles, indicating that the La-doped LDHs hold good reusability and could be used for GO pollution cleanup from water. The coagulation of GO on La-doped LDHs was mainly dominated by electrostatic attraction and hydrogen bond. These findings were useful to understand the environmental fate and transport of GO nanoparticles in aqueous systems.

Large-scale graphene production by ultrasound-assisted exfoliation of natural graphite in supercritical CO2/H2O medium

In this research, a pressure reactor coupled with an ultrasonic generator was built. The intense impact force generated from high-pressure acoustic cavitation in a supercritical CO2 (scCO2)/H2O system and the superior penetration ability of scCO2 were combined to enhance the exfoliation efficiency of natural graphite. The impacts of the aqueous solution content ratio, system pressure, ultrasonic power, and surfactant addition on graphite exfoliation efficiency were studied. Under optimal conditions, the graphene yield could reach more than 50% with 93% of the graphene sheets being less than three layers, and the suspension concentration could be greater than 2.5g/L. In this approach, from raw material feeding to the discharge of products, natural graphite was directly exfoliated into high-quality graphene sheets in a few hours with a considerably high yield and concentration by using only CO2, H2O, and ethanol. This approach should be a feasible and promising method to produce high-quality graphene on a large scaleand at a low cost.

In situ hydrothermal synthesis and enhanced photocatalytic H2-evolution performance of suspended rGO/g-C3N4 photocatalysts

The combination of graphene and semiconductor photocatalysts such as graphitic carbon nitride (g-C3N4) has been widely demonstrated as an effective strategy to improve the H2-evolution performance of photocatalysts. However, owing to the hydrophobicity of graphene, the green synthesis of well-suspended graphene/g-C3N4 in the absence of surfactant or additives is still a challenge. In this study, the suspended reduced-graphene-oxide-modified g-C3N4 (rGO/g-C3N4) photocatalysts were fabricated through an in situ hydrothermal synthesis route, which includes a facile preparation of well-coupled GO/g-C3N4 precursor and its following in situ transformation to form the rGO/g-C3N4 by a hydrothermal reduction method. It was found that the obtained rGO/g-C3N4 photocatalysts showed a cotton-like structure and could be well suspended in water owing to the well coupling between rGO and g-C3N4 nanosheets, which is quite favorable for the photocatalytic reactions in an aqueous solution system. After loading Pt cocatalyst as the active site for H2 evolution reaction, the rGO/g-C3N4 composite photocatalysts exhibited an obviously improved performance (ca. 23.7%) by the addition of a small amount of rGO (0.08%), compared with the pure g-C3N4. The improved photocatalytic H2-evolution performance of rGO/g-C3N4 composite can be attributed the synergistic effect of rGO nanosheets and Pt nanoparticles, namely, rGO nanosheet acts as an electron-transfer mediator to rapidly capture the photogenerated electrons from the g-C3N4 and then transfer to the Pt cocatalyst, while the Pt nanoparticle functions as a reduction active site to promote the H2-evolution reaction effectively. Considering its green preparation and high photocatalytic performance, the present synthesis route of suspended rGO/g-C3N4 may provide new insights into design and fabrication for other composite materials with various potential applications.

Selective and competitive removal of dyes from binary and ternary systems in aqueous solutions by pretreated jujube shell (Zizyphus lotus)

ABSTRACTIn this work, the selective and competitive adsorption of organic dyes, such as methylene blue (MB), crystal violet (CV), and Congo red (CR), from binary and ternary mixtures in aqueous solutions on pretreated jujube shell (PJS) were evaluated. The characteristics of PJS were studied using FTIR analysis, this characterization suggests the grafting of sulfonate () groups on surface of PJS. The removal efficiency of MB, CV, and CR from a binary and ternary mixture of dyes solutions was examined and optimized toward various parameters: percentage of dye in the mixture, contact time, initial pH of the solution, temperature, and initial solution concentration. The results demonstrated that high effective PJS for adsorption of MB, CV and CR. The data were fitted to linear Langmuir, Freundlich, and Temkin isotherms models. It was found that the sorption of MB, CV, and CR from different mixtures agreed very well with the Langmuir model. The calculated thermodynamic parameters showed that the adsorption of these organic dyes from different mixtures on PJS was spontaneous, endothermic, and increased randomness in the solid/solution interface. The PJS could effectively treat industrial wastewater contaminated by organic dyes.

Conductometric and tensiometric studies on the mixed micellar systems of surface-active ionic liquid and cationic surfactants in aqueous medium

Physicochemical properties of aqueous surfactant solutions can be suitably modified by the addition of room temperature surface-active ionic liquids (SAILs). As green solvents, these SAILs are used as the ideal additives for modifying the aqueous surfactant properties. Such mixed surfactant + SAIL systems in aqueous solutions find enormous applications in several technological fields. The changes in the micellar behavior of cationic surfactants cetylpyridinium chloride (CPC) and cetylpyridinium bromide (CPB) have been investigated in the presence of SAIL 1-decyl-3-methylimidazolium chloride [C10mim][Cl] employing conductometric and tensiometric methods. Micellar and interfacial parameters such as critical micelle concentration, cmc micellar mole fraction, X1, of component 1 (CPC/CPB), micellar interaction parameter, β, activity coefficients ƒ1 and ƒ2 of component 1 and component 2 (SAIL) in the mixed micelles, excess Gibbs free energy of micellization, ΔGex0, standard Gibbs free energy, ΔGmic0, enthalpy, ΔHmic0, and entropy, ΔSmic0 of micellization, surface excess concentration, Гmax, minimum surface area per molecule, Amin, and standard Gibbs free energy of adsorption ΔGad0 at the interface were evaluated. In addition, packing parameters of amphiphiles in the micelles, P, volume contribution of the hydrophobic chain, v, and its effective length, lC have also been evaluated for the pure and mixed systems. The interactions between CPC/CPB and SAIL in the mixtures are found to be non-ideal and synergistic, and that mixed micelles are richer in CPC/CPB monomers. Of the several interactive interactions, hydrophobic interaction seems to be dominant between the components of the mixed systems. Adsorption of SAIL molecules at air-solution interface is found to be richer in SAIL than CPC/CPB molecules, which is also supported by the higher negative ΔGad0 values than ΔGmic0values. The micelles/ mixed micelles formed have spherical geometry.

Rapid dissolution of spruce cellulose in H2SO4 aqueous solution at low temperature

Dissolution of cellulose is the key challenge in its applications. It has been discovered that spruce cellulose with high molecular weight (4.10 × 105 g mol−1) can be dissolved in 64 wt% H2SO4 aqueous solution at low temperature within 2 min, and the cellulose concentration in solution can reach as high as 5 % (w/v). FT-IR spectra and XRD spectra proved that it is a direct solvent for cellulose rather than a derivative aqueous solution system. The cold H2SO4 aqueous solution broke the hydrogen bonds among cellulose molecules and the low temperature dramatically slowed down the hydrolysis, which led to the dissolution of cellulose. The resultant cellulose solution was relatively stable, and the molecular weight of cellulose only slightly decreased after storage at −20 °C for 1 h. Due to the high molecular weight of cellulose, cellulose solution could form regenerated films with good mechanical properties and transparency at low concentration (2 % w/v). This work has not only provided the new evidence of cellulose dissolution which facilitated the development of cellulose solvent, but also suggested a convenient way to directly transfer cellulose with high molecular weight into materials without structure modifications.

The Effect of Chelating Agents on Enhancement of 1,1,1-Trichloroethane and Trichloroethylene Degradation by Z-nZVI-Catalyzed Percarbonate Process

This study primarily focused on the performance of 1,1,1-trichloroethane (1,1,1-TCA) and trichloroethylene (TCE) degradation involving redox reactions in zeolite-supported nanozerovalent iron composite (Z-nZVI)-catalyzed sodium percarbonate (SPC) system in aqueous solution with five different chelating agents (CAs) including oxalic acid (OA), citric acid monohydrate (CAM), glutamic acid (GA), ethylenediaminetetraacetic acid (EDTA), and L-ascorbic acid (ASC). The experimental results showed that the addition of OA achieved almost 100 % degradation of 1,1,1-TCA and TCE. The addition of CAM and GA also significantly increased the contaminant degradation, while excessive addition of them inhibited the degradation. In contrast, EDTA and ASC showed negative impacts on 1,1,1-TCA and TCE degradation, which might be due to the strong reactivity with iron and OH● scavenging characteristics. The efficiency with CA addition on 1,1,1-TCA and TCE degradation decreased in the order of OA > CAM > GA > no CAs > EDTA > ASC. The extensive investigations using probe compound tests and scavenger tests revealed that both contaminants degraded primarily by OH● and O2 –● in chelated Z-nZVI-catalyzed SPC system. The significant improvement in 1,1,1-TCA and TCE degradation efficiency was accredited due to the (i) increase in concentration of Fe2+ and (ii) continuous generation of OH● radicals and maintenance of its quantity, ensuring more stability in the aqueous solution. Finally, the complete mineralization of 1,1,1-TCA and TCE in the OA-chelated, Z-nZVI-catalyzed SPC system was confirmed without any chlorinated intermediate by-products detected, demonstrating a great potential of this technique in the application of groundwater remediation.

Mechanistic modeling of the dielectric impedance of layered membrane architectures

Electrochemical impedance spectroscopy (EIS) is frequently used to investigate properties of layered membrane systems in aqueous electrolyte solutions. However, attributing features of the underlying plots to chemical or structural characteristics of the system is difficult, as it usually requires the assumption of structural elements of an analogous equivalent electrical circuit. Furthermore, some parameters are not easily accessible in experimental studies, making the analysis of EIS subject to interpretation rather than rigorous understanding. We address these difficulties by conducting direct numerical simulations of layered structures composed of electrolyte solutions, ion exchange membranes and membrane modification layers, using our EnPEn framework. By changing the parameters of the model, it is possible to isolate features of impedance spectra as they relate to chemical and structural properties of different layers and interfaces. For the first time, we show the general influence of the thickness and charge density of surface modification layers on the complex impedance of such layered membrane architectures in multi-ionic mixtures. The results can be used to characterize and understand impedance spectra gained by experiments. This is important in increasingly complex systems with multiple layers and complex multi-ionic electrolyte solutions. Understanding the influence of design parameters on the performance of a membrane is important for a wide range of applications, such as ion selective electrodes, desalination and deionization. The dynamic EnPEn framework closes the gap between experimental EIS and the uncertainty introduced by assuming equivalent circuits.

Diverse Ligand-Functionalized Mixed-Valent Hexamanganese Sandwiched Silicotungstates with Single-Molecule Magnet Behavior.

Under hydrothermal conditions, replacement of the water molecules in the [Mn(III) 4 Mn(II) 2 O4 (H2 O)4 ](8+) cluster of mixed-valent Mn6 sandwiched silicotungstate [(B-α-SiW9 O34 )2 Mn(III) 4 Mn(II) 2 O4 (H2 O)4 ](12-) (1 a) with organic N ligands led to the isolation of five organic-inorganic hybrid, Mn6 -substituted polyoxometalates (POMs) 2-6. They were all structurally characterized by IR spectroscopy, elemental analysis, thermogravimetric analysis, diffuse-reflectance spectroscopy, and powder and single-crystal X-ray diffraction. Compounds 2-6 represent the first series of mixed-valent {Mn(III) 4 Mn(II) 2 O4 (H2 O)4-n (L)n } sandwiched POMs covalently functionalized by organic ligands. The preparation of 1-6 not only indicates that the double-cubane {Mn(III) 4 Mn(II) 2 O4 (H2 O)4-n (L)n } clusters are very stable fragments in both conventional aqueous solution and hydrothermal systems and that organic functionalization of the [Mn(III) 4 Mn(II) 2 O4 (H2 O)4 ](8+) cluster by substitution reactions is feasible, but also demonstrates that hydrothermal environments can promote and facilitate the occurrence of this substitution reaction. This work confirms that hydrothermal synthesis is effective for making novel mixed-valent POMs substituted with transition-metal (TM) clusters by combining lacunary Keggin precursors with TM cations and tunable organic ligands. Furthermore, magnetic measurements reveal that 3 and 6 exhibit single-molecule magnet behavior.

Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution.

In this work, methods for the efficient simulation of large systems embedded in a molecular environment are presented. These methods combine linear-scaling (LS) Kohn-Sham (KS) density functional theory (DFT) with subsystem (SS) DFT. LS DFT is efficient for large subsystems, while SS DFT is linear scaling with a smaller prefactor for large sets of small molecules. The combination of SS and LS, which is an embedding approach, can result in a 10-fold speedup over a pure LS simulation for large systems in aqueous solution. In addition to a ground-state Born-Oppenheimer SS+LS implementation, a time-dependent density functional theory-based Ehrenfest molecular dynamics (EMD) using density matrix propagation is presented that allows for performing nonadiabatic dynamics. Density matrix-based EMD in the SS framework is naturally linear scaling and appears suitable to study the electronic dynamics of molecules in solution. In the LS framework, linear scaling results as long as the density matrix remains sparse during time propagation. However, we generally find a less than exponential decay of the density matrix after a sufficiently long EMD run, preventing LS EMD simulations with arbitrary accuracy. The methods are tested on various systems, including spectroscopy on dyes, the electronic structure of TiO2 nanoparticles, electronic transport in carbon nanotubes, and the satellite tobacco mosaic virus in explicit solution.

From ultratough artificial nacre to elastomer: Poly(n-butyl acrylate) grafted graphene oxide nanocomposites

A biologically inspired, multilayer laminate structural design is deployed into composite films of poly(n-butyl acrylate) (PBA) graft graphene oxide (GO) synthesized by Ce(IV)/HNO3 redox system in aqueous solution. Artificial hybrid films are fabricated by vacuum-assisted filtration macroscopic assembly method. Using nacre as the brick-and-mortar model construct free-standing membranes, here GO is similar to brick and PBA acts as mortar revealing the similar function of biopolymers in the natural nacre. Owing to the low Tg of PBA, the polymer chains could move freely at room temperature, enhancing the extensibility and flexibility. Meanwhile, the chemical structure of free-standing membranes was studied by Raman spectrum and XPS. The morphologies were charactered by XRD, SEM and TEM which are compact with the mechanical properties of the films. Interestingly, by tuning grafted PBA contents from 3.5wt% to 77wt%, quite wide range of mechanical properties (tensile strength from 20 to 180MPa, Young’s modulus from 0.1 to 7GPa, toughness from 0.8 to 4.3MJ/m3, elongation from 1.2 to 24.5%) were obtained. At the same time, we found that the nanocomposite membranes can be adjusted from mimic nacre-liked film with high strength to a homogenous dispersed elastomer.

Synthetic saline-aqueous and hydrocarbon fluid inclusions trapped in calcite at temperatures and pressures relevant to hydrocarbon basins: A reconnaissance study

We conducted reconnaissance experiments to synthesize aqueous and hydrocarbon inclusions trapped in calcite at conditions relevant to petroleum basins, and characterize the microthermometric properties of such inclusions. Fluid inclusions (FIs) were synthesized in a system of saline aqueous solution (5 or 20 wt% NaCl) coexisting with either heavy crude oil or gasoline under gas-undersaturated conditions, from 90 to 210 °C and 200–550 bar. The synthetic inclusions are not representative of gas-bearing systems, and methane (CH4) was not detected in any aqueous inclusions. The FIs are mainly distributed along planar healed cracks, indicating that the inclusions formed by fracture healing in the calcite crystal. Microthermometric measurements were conducted on coeval aqueous and hydrocarbon inclusions, and Raman spectroscopic analyses were done on aqueous inclusions, to determine the properties of FIs trapped at these conditions.Homogenization temperatures of synthetic FIs are mostly lower than the experimental trapping temperature, although the FIs show high variability in measured homogenization temperature. Results allow comparison of Th values for each sample with the expected Th, isochores and pressure corrections calculated for the system H2ONaCl. The latter parameters are broadly consistent with the known PVTX properties of H2ONaCl fluids, suggesting little effect of hydrocarbons on the homogenization behavior, although the low precision of the Th data limits this assessment. Nevertheless, this result is not unexpected considering that light hydrocarbons (gas) is not present in the experiments (as corroborated by Raman spectroscopy), a consequence of using “dead” oil in the experiments. Simulation of gas-bearing petroleum basins will require additional protocols for producing gas, either by in-situ cracking of the starting hydrocarbon material, or by other means. The reconnaissance experiments documented here provide a basis for such future experiments.