Experimental Reference Values Research Articles

Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation.

The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used to assess the accuracy and reliability of new electronic structure methods. This work analyses electronic dipole moments computed with the pair coupled cluster doubles (pCCD) ansätze and its linearized coupled cluster (pCCD-LCC) corrections using the canonical Hartree-Fock and pCCD-optimized (localized) orbital bases. The accuracy of pCCD-based dipole moments is assessed against experimental and CCSD(T) reference values using relaxed and unrelaxed density matrices and different basis set sizes. Our test set comprises molecules of various bonding patterns and electronic structures, exposing pCCD-based methods to a wide range of electron correlation effects. Additionally, we investigate the performance of pCCD-in-DFT dipole moments of some model complexes. Finally, our work indicates the importance of orbital relaxation in the pCCD model and shows the limitations of the linearized couple cluster corrections in predicting electronic dipole moments of multiple-bonded systems. Most importantly, pCCD with a linearized CCD correction can reproduce the dipole moment surfaces in singly bonded molecules, which are comparable to the multireference ones.

A comprehensive CFD investigation of tip vortex trajectory in shrouded wind turbines using compressible RANS solver

It is well known that a shroud placed around a wind turbine can increase its power coefficient, but it brings complex mechanisms by which the shroud alters the flow passing through the rotor. Such mechanisms impose numerical challenges, as the shrouded turbines present nonlinear behavior in the wake. This paper deals with a comprehensive analysis of tip vortex trajectory in shrouded wind turbines using Reynolds Averaged Navier–Stokes numerical solutions. The analysis includes aerodynamic performance and vortex characteristics of the whole wind turbine. The Multiple Reference Frame is used on a high-order unstructured compressible solver to study both, isolated and shrouded rotor. The NREL Phase VI Unsteady Aerodynamic Experiment rotor is used as a test case. The accuracy of results for wind speeds between 7 and 25 ms−1 is discussed. Overall, good agreement is achieved between the computed pressure distributions and the experimental reference values. At stalled blade, more efforts are needed to improve numerical solutions, especially for integrated load quantities. The vortex structure is examined, showing that shroud impacts tip vortex trajectory by the increase of the axial induced velocity at the rotor plane. This result, demonstrates that the classical Prandtl tip loss is not accurate for shrouded turbine analysis, and modern finite blade functions are needed. The influence of the flow conditions on the tip vortex trajectory, flow separation and shroud interaction are also discussed.

Approximation method for the potential composition of petroleum fractions

The paper gives a brief review of mathematical models of potential composition of oil fractions. The stages of obtaining approximating dependence of the fractional composition of oil are defined. A multicomponent mixture is represented as a discrete series of narrow hydrocarbon fractions. Each of them is characterized by its average boiling point. The results of approximation obtained for oil of different fields are given. The criterion for choosing dependence is the sum of squared deviations of factored values from experimental (reference) values. The following approximating dependencies of the curve of true boiling points for oil of different deposits are obtained. They are cubic parabola, power function, arctangence, exponentiation function, cubic parabola-arctangence. It is shown that the best results are obtained for combined ‘cubic parabolaarctangent’ model. In case of data deviation on oil fractional composition coming from chemical analytical laboratory coefficients are corrected in TBP approximation. Oil fractional composition awareness is important when choosing the direction of oil refining, in process and simulation modeling, when determining the top performance of processing units.

Determining wavelength-dependent quantum yields of photodegradation: importance of experimental setup and reference values for actinometers.

Accurate quantum yields are crucial for modeling photochemical reactions in natural and engineered treatment systems. Quantum yields are usually determined using a single representative light source such as xenon lamps to mimic sunlight or UVC light for water treatment. However, photodegradation modeling can be improved by understanding the wavelength dependence of quantum yields and the potential errors introduced by the experimental setup. In this study, we investigated the effects of experimental setup on measured quantum yields using four photoreactor systems and up to 11 different light sources. When using a calibrated spectroradiometer to measure incident irradiance on an open solution surface, apparent quantum yields were up to two times higher if light reflection and light screening were not accounted for in the experimental setup. When the experimental setup was optimized to allow for accurate irradiance measurements, quantum yields were reproducible across photoreactors. The optimized experimental setup was then used to determine quantum yields of uridine, atrazine, p-nitroanisole (PNA), sulfamethoxazole, and diclofenac across the UV spectrum. No significant wavelength dependence of quantum yields was observed for sulfamethoxazole and diclofenac, in contrast to wavelength-dependent quantum yields for uridine, atrazine, and PNA. These reference values can be used for determining wavelength-dependent quantum yields of other compounds of interest. Additionally, more accurate results can be obtained when using (1) an actinometer with similar light absorption and photoreactivity compared to that of the target chemical, (2) optically transparent actinometer solutions that can account for light reflection within reaction vessels, and (3) a quantum yield that corresponds to the spectrum of the selected light source.

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods

TurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput calculations combined with TurboRVB [Nakano et al. J. Phys. Chem. 152, 204121 (2020)]. This paper provides an overview of the TurboGenius package and showcases several results obtained in a high-throughput mode. For the purpose of performing high-throughput calculations with TurboGenius, we implemented another open-source Python package, TurboWorkflows, that enables one to construct simple workflows using TurboGenius. We demonstrate its effectiveness by performing (1) validations of density functional theory (DFT) and QMC drivers as implemented in the TurboRVB package and (2) benchmarks of Diffusion Monte Carlo (DMC) calculations for several datasets. For (1), we checked inter-package consistencies between TurboRVB and other established quantum chemistry packages. By doing so, we confirmed that DFT energies obtained by PySCF are consistent with those obtained by TurboRVB within the local density approximation (LDA) and that Hartree–Fock (HF) energies obtained by PySCF and Quantum Package are consistent with variational Monte Carlo energies obtained by TurboRVB with the HF wavefunctions. These validation tests constitute a further reliability check of the TurboRVB package. For (2), we benchmarked the atomization energies of the Gaussian-2 set, the binding energies of the S22, A24, and SCAI sets, and the equilibrium lattice parameters of 12 cubic crystals using DMC calculations. We found that, for all compounds analyzed here, the DMC calculations with the LDA nodal surface give satisfactory results, i.e., consistent either with high-level computational or with experimental reference values.

Attention Mechanism Model Combined with Adversarial Learning for E-commerce User Behavior Classification and Personality Recommendation

In traditional e-commerce websites, consumers’ evaluation of products will affect new customers’ decisions on whether to buy the products. Some fraudulent merchants manipulate consumers’ online comments for their interests, and multitudes of fake comments abuse consumers’ rights and interests and the development of traditional e-commerce. The purpose of the present work is to detect and identify fake comments through user behavior classification. A series of innovative research works are carried out around the user behavior recognition task from four aspects: extraction and description of low-level behavior features, spatial representation of high-level user behavior, design of behavior classification model, and user behavior detection in unsegmented text. A feature extraction model based on the super-complete independent component analysis algorithm and a behavior classification model via attention mechanism are proposed. Moreover, a feature source discriminator is designed, and adversarial learning is used to optimize discriminator loss and generator loss. Finally, an experiment is implemented to test the effects of attentional mechanism and adversarial learning on the text retrieval model and visualize the results. In this experiment, the text retrieval algorithm based on a stacked cross-attention mechanism and adversarial learning retrieves the Microsoft Common Objects in Context (MS-COCO) and Flickr30K data sets on mainstream transmedia. The experimental results demonstrate that the stacked cross-attention mechanism has an excellent matching ability of fine-grained hierarchical features; the average accuracy of the algorithm after improvement increases from 81.23% to 83.11%. Besides, the prediction accuracy coverage is above 95%, which can significantly improve the predicted effect of text characteristics and image features, thus enhancing the accuracy of text retrieval and classification. The research has a certain experimental reference value for the classification and discrimination of business users’ behavior.

Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants.

We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical continuation (AC) of the self-energy, and pair-atomic density fitting (PADF) to switch between AO and auxiliary basis. By calculating the dynamical contribution to the GW self-energy at a quasi-one-component level, our 2C-GW algorithm is only about a factor of 2-3 slower than in the scalar relativistic case. Additionally, we present a 2C implementation of the simplest vertex correction to the self-energy, the statically screened G3W2 correction. Comparison of first ionization potentials (IPs) of a set of 67 molecules with heavy elements (a subset of the SOC81 set) calculated with our implementation against results from the WEST code reveals mean absolute deviations (MAD) of around 70 meV for G0W0@PBE and G0W0@PBE0. We check the accuracy of our AC treatment by comparison to full-frequency GW calculations, which shows that in the absence of multisolution cases, the errors due to AC are only minor. This implies that the main sources of the observed deviations between both implementations are the different single-particle bases and the pseudopotential approximation in the WEST code. Finally, we assess the performance of some (partially self-consistent) variants of the GWA for the calculation of first IPs by comparison to vertical experimental reference values. G0W0@PBE0 (25% exact exchange) and G0W0@BHLYP (50% exact exchange) perform best with mean absolute deviations (MAD) of about 200 meV. Explicit treatment of spin-orbit effects at the 2C level is crucial for systematic agreement with experiment. On the other hand, eigenvalue-only self-consistent GW (evGW) and quasi-particle self-consistent GW (qsGW) significantly overestimate the IPs. Perturbative G3W2 corrections increase the IPs and therefore improve the agreement with experiment in cases where G0W0 alone underestimates the IPs. With a MAD of only 140 meV, 2C-G0W0@PBE0 + G3W2 is in best agreement with the experimental reference values.

Parameterization and validation of a new AMBER force field for an oxovanadium (IV) complex with therapeutic potential implications in Alzheimer's disease

The scarcity of efficient force fields to describe metal complexes may be a problem for new advances in medicinal chemistry. Thus, the development of force fields for these compounds can be valuable for the scientific community, especially when it comes to molecules that show interesting outputs regarding potential treating of diseases. Vanadium complexes, for instance, have shown promising results towards therapeutics of Alzheimer's Disease, most notably the bis(maltolato)oxovanadium (IV). Therefore, the mainly goal of this work is to develop and validate a new set of parameters for this vanadium complex from a minimum energy structure, obtained by DFT calculations, where great results of the new force field are found when confronted with experimental and quantum reference values. Moreover, the new force field showed to be quite effective to describe the molecule of under study whilst GAFF could not describe it effectively. In addition, a case study points out hydrogen bonds in the vanadium complex-PTP1B system.

Experimental evaluation of the variation of human breathing flow parameters for multiple test subjects

The present study addresses the variability of human breathing parameters as extrapolated from a set of experimental measurements of CO2 generation rates from 13 test subjects. Interior air quality studies frequently deal with the exposure of occupants to different environmental pollutants. While experimental measurements are sufficient to quantify the pollutant concentration in the occupant’s vicinity, the actual intake of pollutant is more difficult to assess. Experimental means of evaluating occupant pollutant intake involve breathing thermal manikins situated in areas of interest. The manikins breathe following a breathing function based either on previous experimental measurements or reference values indicated in the literature. However, the breathing parameters of each person vary significantly according to physiological factors. For this reason, using average values, although necessary, may frequently be misleading when establishing room ventilation flow rates for improving air quality. The aim of the current paper is to provide a quantitative assessment of the potential deviation of individual breathing parameters from an average result. The results are used to formulate recommendations for future studies aimed at determining the necessary ventilation rates for occupant protection against a given pollutant.

A numerical study of the effect of building height and shape on amount of wind energy available on the roof

With the aid of renewable energy, carbon footprints can definitely be reduced. Wind energy is such a renewable energy source because it is not depleted when used. Wind energy utilization through a wind turbine and its outstanding conversion efficiency makes any building construction economic. Building height and contour of its roof shape plays an important role in the design of wind turbine placement. In this research, a numerical study was conducted to estimate wind speed, the intensity of turbulence, and wind-specific energy available on the surface of several different shapes and heights of buildings designed using the ANSYS program. The main objective is to choose the appropriate location for installing a wind turbine on the roof of the building to convert wind energy into electrical energy. In order to ensure the objective, numerical modeling of the reference building along with the wind effect on its roof was validated with experimental reference values. ANSYS software was used for numerical modeling of the building with different shapes of the roofs along with different heights respectively and comparing the results of the cases studied on the surface of the building, an optimal design shape was chosen that gives the largest amount of wind that can be harvested, by adopting the value of the highest speed and the intensity of the minimum turbulence as a measure of comparison.

Modeling Nonresonant X-ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters.

Nonresonant X-ray emission (XE) energies and oscillator strengths are obtained using the effective potential of the generalized Kohn-Sham semi-canonical projected random phase approximation (GKS-spRPA) method. XE energies are estimated as a difference between the valence and core ionization eigenvalues, while the oscillator strengths are obtained within a frozen orbital approximation. This straightforward approach provides accurate XE energies without any need for core-hole reference states, empirical shifting parameters, or tuning of density functionals. To account for relativistic corrections to the core orbitals, we have formulated a scalar relativistic (sr) GKS-spRPA approach based on the spin-free X2C one-electron Hamiltonian. The sr-GKS-spRPA method provides highly reliable XE energies using uncontracted basis-sets on atoms where the core-hole is created prior to emission. For the largest basis-sets used in our study, using completely uncontracted polarized core-valence Dunning basis-sets, the mean absolute errors (MAEs) are within 0.7 eV compared to experimental reference values for a test-set consisting of 27 valence-to-core XE energies of molecules with second- and third-period elements. Considering a balance of accuracy and computational effort, we recommend the use of s-uncontracted def2-TZVP for second-period and all-uncontracted def2-TZVP for third-period elements. For this recommended basis-set, the MAE is 0.2 eV. The analytically continued sr-GKS-spRPA approach, with an computational cost, enables efficient computation of XE spectra of molecules such as S8 and C60 with several core-hole states.

In vivo targeting capacities of different nanoparticles to prostate tissues based on a mouse model of chronic bacterial prostatitis.

Chronic bacterial prostatitis usually occurs in men and seriously affects the quality of life of patients. The efficacy of chronic bacterial prostatitis treatment is limited by the difficulty for free drugs (e.g., antibiotics) to penetrate the prostate epithelium and target inflammatory tissues. The advent of nanotechnology offers the possibility to address this issue, such as the development of targeted nanoparticle delivery strategies that may overcome these important limitations. The physicochemical properties of nanoparticles, such as particle size, shape and surface modification ligands, determine their targeting effectiveness. In this study, nanoparticles with different physicochemical properties were prepared to explore and confirm their targeting capacities to inflammatory prostate tissues of chronic bacterial prostatitis, focusing on the effects of size and different modification ligands on the targeting performance. In vivo and ex vivo imaging results verified that folic acid-modified nanoparticles with a particle size of 180–190 nm via tail intravenous injection had the optimal targeting efficiency to prostate tissues. Our results provide an experimental basis and reference value for targeted therapy of prostate-related diseases with nanotechnology in the future.

Photocatalytic hydrogen peroxide production in natural seawater by AgQDs(0D)/Bi2O3(3D) hybrid structure for in-situ bacterial inactivation

Minimizing the concentration of marine microorganisms in ballast water efficiently addressed the potential threat of ecosystem pollution and marine creature invasion. Here we establish a ballast water treatment system without other additional sacrificial agents to in-situ produce H2O2 decomposition further into robust oxygen species •OH for inactivation of marine microorganisms. Typically, the introduction of AgQDs improved the absorbance of visible light and the 7%AgQDs/Bi2O3 catalyst achieved a high photocatalytic sterilization of 87.6 % for bacterial inactivation with a yield of H2O2 that reached 35.62 μM in natural seawater. Besides, the generation of H2O2 is mainly demonstrated via the oxygen reduction reaction pathway, and AgQDs catalyze the generation of •OH from active site occupied an important role rather than H2O2 or •O2–. Meanwhile, we revealed that AgQDs acted as oxygen adsorption centers, activation centers, and photocatalytic reaction centers to facilitate the transportation of charge carriers for enhanced photocatalytic activities, and hot electrons were generated on AgQDs sites with the assistance of visible light illumination to convert molecular oxygen to H2O2 in one step, which offers some experimental reference value for rational treatment of ballast water systems.

The Aero-Engine Component-Level Modelling Research Based on NSDE Hybrid Damping Newton Method

Advanced aero-engine component-level models are characterized by strong nonlinearity and multivariate, and traditional iterative algorithms cannot meet the requirements of convergence, real-time, and accuracy at the same time. To improve the convergence and alleviate the initial value dependence, a hybrid damped Newton algorithm based on the neighborhood based speciation differential evolution (NSDE) is proposed in this paper for solving the aero-engine component-level model. The computational efficiency and convergence of the hybrid damped Newton algorithm and NSDE hybrid damped Newton algorithm under four typical steady-state operating point conditions are analyzed, and then, the accuracy of the model is verified. It is demonstrated that the hybrid damped Newton method has the advantage of low initial value sensitivity and high computational efficiency under large deviation conditions. The hybrid damped Newton method is more efficient than the Broyden algorithm in terms of iterative efficiency, faster than the traditional N-R algorithm in terms of computation speed, and has the highest computational convergence rate under the four typical operating conditions, but it cannot eliminate the initial value dependence. The NSDE hybrid damped Newton method offers high simulation accuracy and greatly increases computational real-time performance under large deviation conditions, and the maximum error between the numerical simulation results and the experimental reference value is 8.1%. This study provides advanced theoretical support for component-level modelling and has certain engineering application value.

High-accuracy Rb2+ interaction potentials based on coupled-cluster calculations

This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on coupled-cluster theory. The approach exploits the findings of our previous work [J. Schnabel, L. Cheng and A. K\"ohn, J. Chem. Phys. 155, 124101 (2021)] to avoid the unphysical repulsive long-range barrier occurring for symmetric molecular ions when perturbative estimates of higher-order cluster operators are employed. Furthermore, care was taken to reproduce the physically correct exchange splitting of the $X {}^2{\Sigma}{_g^+}$ and $(1) {}^2{\Sigma}{_u^+}$ PECs. The accuracy of our computational approach is benchmarked for ionization energies of Rb and for spectroscopic constants as well as vibrational levels of the $a {}^3{\Sigma}{_u^+}$ triplet state of Rb\textsubscript{2}. We study high-level correlation contributions, high-level relativistic effects and inner-shell correlation contributions and find very good agreement with experimental reference values for the atomic ionization potential and the binding energy of Rb$_{2}$ in the $a\,{}^3{\Sigma}{_u^+}$ triplet state. Our final best estimate for the binding energy of the Rb$_{2}^+$ $X {}^2{\Sigma}{_g^+}$ state including zero-point vibrational contributions is $D_0 = 6179\,\mathrm{cm}^{-1}$ with an estimated error bound of $\mathcal{O}(\pm 30\,\mathrm{cm}^{-1})$. This value is smaller than the experimentally inferred lower bond of $D_0\ge 6307.5\,\mathrm{cm}^{-1}$ [Bellos et al., Phys. Rev. A 87, 012508 (2013)] and will require further investigation. For the $(1) {}^2{\Sigma}{_u^+}$ state a shallow potential with $D_0 = 78.4\,\mathrm{cm}^{-1}$ and an error bound of $\pm 9\,\mathrm{cm}^{-1}$ is computed.

РЕФРАКТОМЕТРИЧЕСКИЕ СРЕДСТВА КОНТРОЛЯ ВОДНЫХ РАСТВОРОВ ТЕТРАХЛОРЭТИЛЕНА

The paper a refractometric device (URL-1) for measuring the concentration dependence of the refractive index in aqueous solutions of tetrachloroethylene is considered. The presented study is relevant and promising, since the identification of optical parameters in these media is important for chemical industries. The article the appearance of a laboratory refractometric installation, as well as technical and operational characteristics of refractometers used in measurements are presented. The results of measurements of the concentration dependence of the refractive index of the studied substances were obtained experimentally, which were compared with reference values from the scientific literature. The data of experimental measurements and reference values are compared with the results obtained on the K-Patents OY PR-03-M refractometer. The error of the experiment did not exceed k ≤ 0.4%.

3D modeling of generalized Newtonian fluid flow with data assimilation using the least-squares finite element method

In this contribution we present a least-squares finite element formulation to model steady-state flow of incompressible, non-Newtonian fluids in three dimensions including data assimilation. The approach is based on the incompressible Navier–Stokes equations and the nonlinear viscosity is considered by means of the Carreau–Yasuda viscosity model, which can account for shear-thickening and shear-thinning behavior of generalized Newtonian fluids. We outline the procedure how to integrate given data into the numerical solution of flow problems without additional computational cost using the least-squares FEM. Assimilation of experimental data provides the opportunity to reduce model errors resulting in a solution which more closely approximates reality. Furthermore, the preprocessing of the available data using Kriging interpolation is also described briefly.The presented formulation is first validated by investigating the flow in a cube with an exact solution without data assimilation. Convergence is evaluated based on the error in velocities and pressure compared to the exact solution. Then the effect of data assimilation is shown by modeling blood flow through a carotid bifurcation model and integrating data either along lines or over entire cross-sectional areas. The improvement of the numerical solution by means of data assimilation is revealed by comparing the calculated velocity profiles with experimental and numerical reference values.

Calibration of DEM Parameters to Simulate a Planetary Ball Mill

Planetary ball mill is a powerful tool, which has been used for milling various materials for size reduction. The discrete element method (DEM) was used to simulate the dynamics of particle processes in a planetary ball mill. This work includes the calibration of DEM parameters to simulate a planetary ball mill using EDEM Altair 2021.2 software, which provides both faster workflows and results. The iterative input parameters changed to a close correlation between the simulation and experimental results are attained. The results showed that the standard tests could be used to generate various experimental reference values for the calibration. The numerical modeling results agree with theexperimental, indicating that the calibrated parameters are accurate.

Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents.

Gibbs free energies for Li+ solvation in water, methanol, acetonitrile, DMSO, dimethylacetamide, dimethoxyethane, dimethylformamide, gamma-butyrolactone, pyridine, and sulfolane have been calculated using the cluster-continuum quasichemical theory. With n independent solvent molecules S initial state forming the "monomer" thermodynamic cycle, Li+ solvation free energies are found to be on average 14 kcal mol-1 more positive compared to those from the "cluster" thermodynamic cycle where the initial state is the cluster Sn. We ascribe the inconsistency between the "monomer" and "cluster" cycles mainly to the incorrectly predicted solvation free energies of solvent clusters Sn from the SMD and CPCM continuum solvation models, which is in line with the earlier study of Bryantsev et al., J. Phys. Chem. B, 2008, 112, 9709-9719. When experimental-based solvation free energies of individual solvent molecules and solvent clusters are employed, the "monomer" and "cluster" cycles result in identical numbers. The best overall agreement with experimental-based "bulk" scale lithium cation solvation free energies was obtained for the "monomer" scale, and we recommend this set of values. We expect that further progress in the field is possible if (i) consensus on the accuracy of experimental reference values is achieved; (ii) the most recent continuum solvation models are properly parameterized for all solute-solvent combinations and become widely accessible for testing.

Thermodynamic modeling of gas solubility in aqueous sodium chloride solution

Abstract An electrolyte Equation of State is presented by combining the Cubic Plus Association Equation of State, Mean Spherical Approximation and the Born equation. This new model uses experimental relative static permittivity, intend to predict well the activity coefficients of individual ions (ACI) and liquid densities of aqueous solutions. This new model is applied to model water + NaCl binary system and water + gas + NaCl ternary systems. The cation/anion-water interaction parameters of are obtained by fitting the experimental data of ACI, mean ionic activity coefficients (MIAC) and liquid densities of water + NaCl binary system. The cation/anion-gas interaction parameters are obtained by fitting the experimental data of gas solubilities in aqueous NaCl solutions. The modeling results show that this new model can correlate well with the phase equilibrium and volumetric properties. Without gas, predictions for ACI, MIAC, and liquid densities present relative average deviations of 1.3%, 3.6% and 1.4% compared to experimental reference values. For most gas-containing systems, predictions for gas solubilities present relative average deviations lower than 7.0%. Further, the contributions of ACI, and salting effects of NaCl on gases are analyzed and discussed.