Chemical Configuration Research Articles

Wide Range Near-Zero Thermal Quenching of Orange-Yellow Phosphor via Impeding Self-Oxidation of Eu2+ for Versatile Optoelectronic Applications.

Li2SrSiO4:Eu2+ is a promising substitute for traditional Y3Al5O12:Ce3+ (YAG:Ce3+) owing to its strong orange-yellow emission of 4f-5d transition originating from Eu2+ dopant, covering the more red-light region. However, its inevitable luminescence thermal quenching at high temperatures and the self-oxidation of Eu2+ strongly impede their applications. Their remediation remains highly challenging. Herein, an anti-self-oxidation(ASO) concept of Eu2+ in Li2SrSiO4 substrate by adding trivalent rare-earth ions (A3+: A = La, Gd, Y, Lu) for highly efficient and stable orange-yellow light emission have been proposed. A significantly increased orange-yellow emission (202% improvement) from Li2Sr0.95A0.05SiO4:Eu2+ with a wide range near-zero thermal quenching is obtained, superior to other Eu2+ activated phosphors. The presence of A3+ ions with various radii modifies the ASO degree of Eu2+ ions, achieving the tunable chemical state, composition, electronic configuration, crystal-field strength, and luminescent characteristics of the developed phosphors. For the proof of the concept, a W-LED device and a PDMS (Polydimethylsiloxane) luminescent film are fabricated, endowing excellent luminescence performance and thermal stability and the huge application prospects of Li2SrSiO4:Eu2+ in lighting and display fields.

Synergistic effect in ZIF-67/MoS2 entrenched MWCNT photo (electro) catalyst for degradation of tetracycline and alternative to Pt counter electrode in dye-sensitized solar cells

Photocatalytic water purification is an effective environmental protection approach for removing hazardous chemicals in water, besides solar energy conversion is a trustworthy and sustainable choice for the future due to rising energy demands. The present research focus is on synthesis of Metal-Organic Framework (MOF) based composite, Zeolitic Imidazolate Framework-67/Molybdenum Disulfide (ZIF-67/MoS2) entrenched Multi-Walled Carbon Nanotubes (MWCNT) as a catalyst for photodegradation of tetracycline (TC), as well as substitute for Pt counter electrode in Dye-Sensitized Solar Cell (DSSC). The crystalline structure, optical response, shape, porosity, quantum states, and chemical configuration were determined using X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Ultraviolet-Visible Diffuse Reflectance Spectroscopy (UV-DRS), Photoluminescence spectroscopy (PL), Transmission Electron Microscopy (TEM), Brunauer-Emmett-Teller (BET), and X-ray Photoelectron Spectroscopy (XPS), respectively. The degradation efficiency of ZIF-67/MoS2/MWCNT catalyst under effect of operational parameters namely, photocatalyst dosage, solution pH, coexisting ions, TC concentrations and irradiation time were studied consecutively. ZIF-67/MoS2/MWCNT composite achieved 96.1 % degradation efficiency of TC under white light irradiation. Interestingly, when utilized as a counter electrode in DSSCs, this composite-based electrode delivered the highest Power Conversion Efficiency (PCE) of 3.86 % with a short-circuit current density (JSC) of 7.54 mA cm−2 and open-circuit voltage (VOC) of 0.79 V. The observed enhancement is attributed to lesser peak-to-peak separation (EPP), lower electron lifetime, lower charge transfer resistance (RCT) and higher exchange current density (J0). Based on these findings, ZIF-67 inclusion in MoS2/MWCNT composite is not only an effective catalyst for water treatment but also a good catalyst for I3− reduction in DSSCs.

Structure-activity relationship of pharmacophores and toxicophores: the need for clinical strategy.

Sometimes clinical efficacy and potential risk of therapeutic and toxic agents are difficult to predict over a long period of time. Hence there is need for literature search with a view to assessing cause of toxicity and less efficacy of drugs used in clinical practice. Hence literatures were searched for physicochemical properties, chemical formulas, molecular masses, pH values, ionization, receptor type, agonist and antagonist, therapeutic, toxic and structure-activity relationship of chemical compounds with pharmacophore and toxicophore, with a view to identifying high efficacious and relative low toxic agents. Inclusion criteria were manuscripts published on PubMed, Scopus, Web of Science, PubMed Central, Google Scholar among others, between 1960 and 2023. Keywords such as pharmacophore, toxicophore, structure-activity-relationship and disease where also searched. The exclusion criteria were the chemicals that lack pharmacophore, toxicophore and manuscripts published before 1960. Findings have shown that pharmacophore and toxicophore functional groups determine clinical efficacy and safety of therapeutics, but if they overlap therapeutic and toxicity effects go concurrently. Hence the functional groups, dose, co-administration and concentration of drugs at receptor, drug-receptor binding and duration of receptor binding are the determining factors of pharmacophore and toxicophore activity. Molecular mass, chemical configuration, pH value, receptor affinity and binding capacity, multiple pharmacophores, hydrophilic/lipophilic nature of the chemical contribute greatly to functionality of pharmacophore and toxicophore. Daily single therapy, avoidance of reversible pharmacology, drugs with covalent adduct, maintenance of therapeutic dose, and the use of multiple pharmacophores for terminal diseases will minimize toxicity and improve efficacy.

Water Confinement in Nitrogen‐Rich Nanoporous Carbon Materials Revealed by In Situ Scanning Transmission X‐Ray Microscopy

AbstractThe interaction between water molecules and surfaces in porous carbon‐based materials plays a significant role in various fields including but not limited to catalysis, gas sorption, or electrochemical energy storage and conversion. The incorporation of nitrogen enhances the hydrophilicity of typically rather nonpolar carbon‐based materials but the molecular understanding of water chemical configuration in such porous materials remains incomplete. Water adsorption on nitrogen‐containing nanoporous carbon surfaces is governed by a subtle balance between water–water and water–surface hydrogen bonding interactions, which together determine the water structures formed and their stability. In this work, in situ Scanning Transmission X‐ray microscopy performed on individual nanoporous carbon particles under a humid atmosphere is used to elucidate the interactions between nitrogen‐containing carbon surfaces and water molecules. The hydrogen bonding of water is found to be nonuniform within the particles and to depend on the nanopore size and the chemical bonding of nitrogen atoms. The nature of the nitrogen sites interacting with water is further characterized by resonance inelastic X‐ray Scattering and near ambient pressure X‐ray Photoelectron Spectroscopy. This study provides new perspectives on water interaction when confined in nanoporous nitrogen‐rich carbons.

Surface Enhancement of Titanium-Based Coatings on Commercial Hard Steel Cutting Tools

This study investigates the mechanical properties, surface integrity, and chemical configuration of PVD-coated high-speed steel (HSS) cutting tools, with a particular focus on titanium nitride (TiN) and titanium aluminium nitride (TiAlN) coatings. A range of characterisation methodologies were employed to examine the impact of pre-coating surface conditions on the resulting coatings. This impact includes the effects of gas bubble production and unequal distribution of elements, which are two unwanted occurrences. Notwithstanding these difficulties, coatings applied on surfaces that were highly polished exhibited more consistency in their mechanical and elemental characteristics, with a thickness ranging from 2 to 4 µm. The study of mechanical characteristics confirms a significant increase in hardness, from an initial value of roughly 1000 HV0.5 for untreated tools to 1300 HV0.5 for tools with physical vapour deposition (PVD) coatings. Although PVD coatings produced on an industrial scale might not exceed the quality of coatings manufactured in a laboratory, they do offer substantial enhancements in terms of hardness. This study highlights the significant importance of thorough surface preparation in achieving enhanced coating performance, hence contributing to the efforts to prolong the lifespan of tools and enhance their performance even under demanding operational circumstances.

Structural, optical and theoretical studies of 2,4-dichlorobenzoic acid benzamide in nonlinear optical applications using Z-scan technique

New organic 2,4-dichlorobenzoic acid benzamide co-crystal (DCBB) was successfully grown using slow evaporation solution growth technique. The formation of new DCBBco-crystals was taken and their structure and crystallinity were analyzed by single crystal and powder X-ray diffraction analyses. It shows that DCBB material in monoclinic structure with centrosymmetric space group of P21/c. The different vibrations, chemical bonding and chemical configuration of the co-crystal was studied through FTIR, Raman and 1H NMR spectroscopy. Optical transmittance is the basic requirement for the nonlinear optical application with a lower cutoff wavelength of about 320 nm as well as optical band gap value Eg is 3.84 eV. Photoluminescence spectrum showing two emission peaks of 403 and 550 nm by means of an excitation wavelength of 290 nm. The compound's thermal stability was up to 125 °C was analyzed by the thermal analysis. Vickers's micro hardness test was used for evaluating mechanical properties of DCBB, and the results showed that the material was classified as soft category (n = 2.54). Nonlinear optical characteristics of the sample under pulsed laser stimulation by Q-switched Nd:YAG laser with 532 nm wavelength. The presence of reverse saturable absorption peak exhibits 2-photon absorption process was confirmed by varying its intensity shows saturation intensity IS), nonlinear absorption coefficient (β) under pulse laser excitation. The optical limiting threshold determined by three different intensities were found to be 3.02×1012 (W/m2), 2.85×1012 (W/m2) and 1.44×1012 (W/m2) respectively. Theoretical investigations like density functional theory using B3LYP to calculate as well as determining non-linear optical characteristics of the DCBB complex.

Development of Fe/HNT and Fe/HNT-Al2O3 composite catalysts and application in successive treatment processes for pharmaceutical industry wastewater

The pharmaceutical industry wastewater (PIW) was treated by successive use of electro Fenton (EF) and photocatalytic oxidation (PcO) processes. Nano-particular powdered Fe/HNT (Iron/Halloysite nanotube) heterogeneous semiconductor catalyst was initially produced with Fe(OH)3 sludge modification precipitated after EF process. Thus, photocatalyst material was produced from the waste sludge and used in the PcO process. Photocatalyst Fe/HNT powder was immobilized on a three-dimensional (3D) reticulated Al2O3 ceramic support to enable rapid recovery of the catalyst from the PcO reactor system. Particle morphology and chemical configuration of the heterogeneous catalysts were analyzed with SEM (Scanning Electron Microscopy)-EDS (Energy-Dispersive X-ray spectrometry), UV-DRS (Ultraviolet Diffuse Reflectance Spectra) and XRD (X-ray diffraction). The Fe/HNT layer was calcined at three different temperatures (350, 450 and 600 °C). The optimum temperature was determined as 350 °C for better photocatalytic performance and practical reasons such as energy consumption. The successive use of EF + PcO processes for degradation of three different PIW samples was investigated by using two catalyst forms (nanoparticle and reticulated) and light sources (visible and sun light). The max TOC removal efficiency by EF + sun light-PcO (with Fe/HNT) successive treatment process was obtained as 78.4 %. Besides, the energy consumption value was calculated for optimum process state and calculated as 48.8 kWh/kg TOC at the EF + sun light-PcO (with Fe/HNT) successive treatment process.

Preliminary Phytochemical Investigation, GC-MS Characterization, In-vitro Antioxidant Potential of Ethanolic Leaf Extract of Melastomataceae Species Memecylon malabaricum (C.B. Clarke) Cogn.

The leaf extracts of Memecylon malabaricum were subjected to a detailed phytochemical investigation as part of this study. Based on the findings of this investigation, it was discovered that the leaf extracts included a wide range of bioactive components. These components included carbohydrates, glycosides, flavonoids, tannins, terpenes, phenols, and saponins. Throughout the whole of the experiment, the only extract that displayed phytosterols was the ethanolic extract. The findings of the DPPH, ABTS, total antioxidant assay-FRAP, superoxide anion radical scavenging assay, and total antioxidant assay-CUPAC assays demonstrated that all of the samples, but sample A in particular, had antioxidant qualities that were encouraging. This was the conclusion that was reached. A GC-MS analysis was used to thoroughly examine the chemical configuration of the leaves of M. malabaricum. According to the findings of this inquiry, 60 distinct components were examined. The legitimacy of the therapeutic potential of M. malabaricum is gained as a result of these results, which also pave the way for more study into the plant’s possible applications in the fields of pharmacology and medicine.

ANALYTICAL STUDY OF MRIGANKARASA

Rasasastrais a branch that deals with the medicinal properties of minerals and metals. According to the different processes involved and shapes of the product, Acharyas have classified Rasaushadhis as Khalveeya rasa, Parpati, Pottaliand Kupipakwa rasa. By preparing the Rasaushadhis mentioned above, Acharyas mainly aimed to reduce the toxicity and the dosage. To judge the quality of the product purchased from the market and to meet the new thrust of curiosity, we need some standard for each product, and for these standards, we reckon on analytical study. With an analytical study, the research of a drug is complete. The analytical study aims to know the particular chemical configuration and the Physicochemical changes that occurred after the entire process. In this study, a Kupipakvarasa preparation named Mrigankarasa was subjected to Analytical research to bring out all the analytical parameters that can prove the quality of this medicine. Mrigankarasa (1) is a Kupipakvarasa preparation containing Navasara (Ammonium Chloride)(2), Saindhava (Rock salt)(3), Gandhaka (Sulphur)(4) and Vanga (Tin)(5) and has a wide range of indications from Prameha to Dhatukshaya. This study not only gives the standards of the product but indirectly gives suggestions for further advancement if required. The drugs were analysed with the help of different analytical methods like organoleptic tests and chemical and instrumental methods like XRD, SEM and EDAX, and the result obtained was that Mrigankarasa is a compound with particle size in nanometre having tin and sulphur as the significant elements with carbon, chloride, calcium and potassium as minor elements.

Optical Properties of AgAu Alloy Clusters: Effect of Chemical Configuration along a Rearrangement Pathway

Gold and silver are, for all their chemical similarities, optically very different. Small Ag clusters show a localized surface-plasmon resonance (LSPR), whereas in Au clusters smaller than about 300 atoms, the resonance is absent due to the coupling with the interband transitions from the d electrons. This opens the possibility of tuning the cluster properties depending on their composition and chemical configuration. Earlier work on AgAu alloy clusters has shown that the outermost shell of atoms is crucial to their overall optical properties. In the present contribution, we consider the optical spectroscopic properties associated with the structural rearrangement in 55-atom AgAu alloy clusters in which the core transforms from pure silver to pure gold. Calculations using time-dependent density-functional theory are complemented by an in-depth study of the subtle effects that the chemical configuration has on the details of the materials’ d bands. Although the cluster surface remains alloyed, the geometrical changes translate into strong variations in the optical properties.

Molecular Junctions for Terahertz Switches and Detectors.

Molecular electronics targets tiny devices exploiting the electronic properties of the molecular orbitals, which can be tailored and controlled by the chemical structure and configuration of the molecules. Many functional devices have been experimentally demonstrated; however, these devices were operated in the low-frequency domain (mainly dc to MHz). This represents a serious limitation for electronic applications, although molecular devices working in the THz regime have been theoretically predicted. Here, we experimentally demonstrate molecular THz switches at room temperature. The devices consist of self-assembled monolayers of molecules bearing two conjugated moieties coupled through a nonconjugated linker. These devices exhibit clear negative differential conductance behaviors (peaks in the current-voltage curves), as confirmed by ab initio simulations, which were reversibly suppressed under illumination with a 30 THz wave. We analyze how the THz switching behavior depends on the THz wave properties (power and frequency), and we benchmark that these molecular devices would outperform actual THz detectors.

Enzymatic hydrolysis lignin and kraft lignin from birch wood: a source of functional bio-based materials

In the pursuit of sustainable biomass utilization, this study investigates the hydrothermal treatment of birchwood and its subsequent impact on enzymatic hydrolysis lignin (EHL). Additionally, birchwood undergoes processing with NaOH (4% w/w) within a Parr reactor to precipitate lignin from the black liquor, resulting in lignin-rich substrates (LRSs) which are then subject to thorough characterization. Notably, EHL produced after hydrothermal pretreatment at 190 °C exhibits the highest lignin content at 67%, while kraft lignin (KL) obtained at 140 °C (pH 1.5) produces 65% lignin content. Among these LRSs, the KL sample produced at 190 °C (pH 4) stands out, displaying a robust aromatic skeletal structure and an abundance of methoxyl groups, primarily owing to its high purity. Furthermore, for these LRSs' it is shown that chemical configuration influences their thermal behaviour, allowing the lignin to be tailored for diverse applications, from low melting point materials to carbonaceous materials capable of withstanding temperatures exceeding 700 °C. This comprehensive understanding of the chemical, thermal, and physical attributes of LRSs not only enriches our knowledge of lignin-rich substrates but also paves the way for the development of sustainable bio-based materials, marking a step towards sustainable materials development.

Routes to high-performance layered oxide cathodes for sodium-ion batteries.

Sodium-ion batteries (SIBs) are experiencing a large-scale renaissance to supplement or replace expensive lithium-ion batteries (LIBs) and low energy density lead-acid batteries in electrical energy storage systems and other applications. In this case, layered oxide materials have become one of the most popular cathode candidates for SIBs because of their low cost and comparatively facile synthesis method. However, the intrinsic shortcomings of layered oxide cathodes, which severely limit their commercialization process, urgently need to be addressed. In this review, inherent challenges associated with layered oxide cathodes for SIBs, such as their irreversible multiphase transition, poor air stability, and low energy density, are systematically summarized and discussed, together with strategies to overcome these dilemmas through bulk phase modulation, surface/interface modification, functional structure manipulation, and cationic and anionic redox optimization. Emphasis is placed on investigating variations in the chemical composition and structural configuration of layered oxide cathodes and how they affect the electrochemical behavior of the cathodes to illustrate how these issues can be addressed. The summary of failure mechanisms and corresponding modification strategies of layered oxide cathodes presented herein provides a valuable reference for scientific and practical issues related to the development of SIBs.

Matching experimental chemical composition configuration and theoretical model in Nd2Fe14B/α-Fe nanocomposites to improve coercivity

Matching the experimental chemical composition configuration and theoretical model in Nd2Fe14B/α-Fe nanocomposites to improve coercivity provides reliable guidance for the improvement of the magnetic properties of nanocomposite permanent magnets.

Fluidized bed chemical looping for CO2 capture and catalytic methanation using dual function materials

CO2 capture from combustion flue gas combined to its catalytic hydrogenation to synthetic methane is considered as a promising technology in the field of Carbon Capture and Utilization (CCU). In this work, the integrated CO2 capture and methanation process was investigated in an innovative chemical looping configuration using dual function materials (DFMs) recirculated alternately between two interconnected bubbling fluidized bed reactors. By physically separating the CO2 capture step and the catalytic hydrogenation reaction in two coupled fluidized bed reactors it is possible to effectively control and independently optimize the operating temperature of each half cycle while running the process continuously. A high-performing Lithium-Ruthenium/Al2O3 was selected to investigate the effect of the specific temperature level for the CO2 capture and the methanation phases in the range 200 - 400 °C, checking the stability and repeatability of the CO2 sorption and catalytic performance over 5 repeated cycles for each operating condition. Subsequently, under the best conditions in terms of methanation performance, a similar Na-promoted dual function material was also tested. The DFMs performance appeared to be quite reproducible over the cycles, but it was subject to kinetic limitations, especially in the case of Na-Ru/Al2O3. Interestingly, the methane yield approached 100 % under the highest tested temperatures for the Li-based DFM. Despite some limitations due to the experimental purge phases of the lab-scale system, the study provides the proof-of-concept of the process which enables the possibility of decoupling the two steps with the aim of a large potential intensification.

Sulfonate-Containing Polyelectrolytes for Perovskite Modification: Chemical Configuration, Property, and Performance.

Three sulfonate-containing polyelectrolytes are elaborately designed and used to passivate perovskite film with the anti-solvent method. Under the influence of the secondary monomer, three copolymers present various chemical configurations and deliver different modification effects. Fluorene-thiophene copolymer STF has linear and highly-conjugated chain. STF-perovskite film presents large crystal grains. Fluorene-carbazole copolymer SCF has flexible chain and easily enters into grain boundary areas. SCF-perovskite film is homogenous and continuous. Fluorene-fluorene copolymer SPF agglomerates on the surface and is not applicable to the anti-solvent method. The full investigation demonstrates that STF and SCF not only conduct surface defect passivation, but also improve the film quality by being involved in the perovskite's crystallization process. Compared with the control device, the devices with STF and SCF deliver high efficiency and excellent stability. The unencapsulated devices with STF and SCT maintain ≈80% of the initial power conversion efficiency (PCE) after 40 days of storage under 30-40% relative humidity. SCF performs better and the device maintains 60% of the initial PCE after 20 days of storage under 60-80% relative humidity.

A Simplified Chemical Reactor Network Approach for Aeroengine Combustion Chamber Modeling and Preliminary Design

In a time when low emission solutions and technologies are of utmost importance regarding the sustainability of the aviation sector, this publication introduces a reduced-order physics-based model for combustion chambers of aeroengines, which is capable of reliably producing accurate pollutant emission and combustion efficiency estimations. The burner is subdivided into three volumes, with each represented by a single perfectly stirred reactor, thereby resulting in a simplified three-element serial chemical reactor network configuration, reducing complexity, and promoting the generality and ease of use of the model, without requiring the proprietary engine information needed by other such models. A tuning method is proposed to circumvent the limitations of its simplified configuration and the lack of detailed geometric data for combustors in literature. In contrast to most similar frameworks, this also provides the model with the ability to simultaneously predict the combustion efficiency and all pollutant emissions of interest (NOx, CO and unburnt hydrocarbons) more effectively by means of implementing a detailed chemical kinetics model. Validation against three correlation methods and actual aeroengine configurations demonstrates accurate performance and emission trend predictions. Integrated within two distinct combustion chamber low-emission preliminary design processes, the proposed model evaluates each new design, thereby displaying the ability to be employed in terms of optimizing a combustor’s overall performance given its sensitivity to geometric changes. Overall, the proposed model proves its worth as a reliable and valuable tool for use towards a greener future in aviation.

N-CQDs modified BiOBr with different nitrogen configurations synthesized from different precursors for efficient photocatalytic degradation of carbamazepine

In the realm of persistent pharmaceutical contaminants photodegradation, N-doped carbon quantum dots (N-CQDs) modified bismuth-based photocatalysts have recently received a lot of interest. However, an in-depth understanding of the effect of both N chemical state and N chemical configuration on the photocatalytic activity was still lacking. Herein, three graphite/pyrrole N-doped CQDs with different contents were prepared by hydrothermal method to modify BiOBr (BNCs), respectively. The degradation kinetics of carbamazepine (CBZ) by BNC-eda (doped with 100 % pyrrole N, k = 0.363 min−1) was higher than that of BNC-trp (doped with 62 % pyrrole N and 38 % graphitic N, k = 0.099 min−1) and BNC-ur (doped with 58 % pyrrole N and 42 % graphitic N, k = 0.072 min−1) under visible-light irradiation. More importantly, the k of BNCs degrading CBZ showed a linear positive relationship with the percentage content of pyrrole-N in the corresponding N-CQDs with r2 = 0.9999. The characterization results showed that doping with pyrrole N rather than graphite N could be responsible for the increase in visible light absorption, the promotion of electron-hole separation and the generation of more superoxide radicals (•O2–) and singlet oxygen (1O2) in BNCs. Toxicity Estimation Software Tool program showed that the BNC-eda exhibited CBZ toxicity reduction performance. Overall, this study offered a useful method for designing excellent N-CQDs modified Bi-based photocatalysts for the treatment of pharmaceutical wastewater.

New 5-Substituted SN38 Derivatives: A Stability Study and Interaction with Model Nicked DNA by NMR and Molecular Modeling Methods.

The new 5-substituted SN-38 derivatives, 5(R)-(N-pyrrolidinyl)methyl-7-ethyl-10-hydroxycamptothecin (1) and its diastereomer 5(S) (2), were investigated using a combination of nuclear magnetic resonance (NMR) spectroscopy and molecular modeling methods. The chemical stability, configuration stability, and propensity to aggregate as a function of concentration were determined using 1H NMR. The calculated self-association constants (Ka) were found to be 6.4 mM-1 and 2.9 mM-1 for 1 and 2, respectively. The NMR experiments were performed to elucidate the interaction of each diastereomer with a nicked decamer duplex, referred to as 3. The calculated binding constants were determined to be 76 mM-1 and 150 mM-1 for the 1-3 and 2-3 complexes, respectively. NMR studies revealed that the interaction between 1 or 2 and the nicked decamer duplex occurred at the site of the DNA strand break. To complement these findings, molecular modeling methods and calculation protocols were employed to establish the interaction mode and binding constants and to generate molecular models of the DNA/ligand complexes.

A Geometric Approach for the Calculation of the Nonrandomness Factor Using Computational Chemistry.

The nonrandomness factor (α) is a parameter related to the polarity (and consequent randomness of spatial orientation) of the molecules and is generally fixed between 0.20 and 0.47 since no technique has been developed so far for its accurate estimation. However, the consideration of a constant nonrandomness factor for mixtures is known to harden azeotrope description and to cause convergence issues in both the Nonrandom Two-Liquid (NRTL) and Universal Quasi-chemical (UNIQUAC) models, which have been widely applied in the correlation of phase equilibria. In this work, a novel geometric methodology, named Porto's approach, was applied in the calculation of the nonrandomness factors for 50 pure components (mainly alkanes, alcohols, and ketones) at 298.15 K and 0.1 MPa. This methodology relied on computational chemistry (Density Functional Theory, DFT) to minimize the energy of molecules in a cavity within a solvent composed of molecules of their own (applying the Polarizable Continuum Model, PCM), and thereafter define the most stable chemical configuration in the pure liquid state. Then, the nonrandomness factor of each component was determined based on its molecular dipole moment, which was calculated after a population analysis of the optimized partial electrical charges with the Natural Bond Orbital (NBO) function. This innovative approach was applied in the correlation of liquid-liquid equilibria (LLE) data for 15 ternary systems comprising only neutral molecules with NRTL and UNIQUAC. The classical methods (α = 0.2 or 0.3 for NRTL and α = 0.2 for UNIQUAC) were compared against the usage of a component-specific nonrandomness factor, and similar standard deviations were obtained. Hence, this work is considered a strong advance in the application of these excess free Gibbs energy models to phase equilibria estimation and opens the door to more accurate thermodynamic modeling of nonideal mixtures (such as the ones containing electrolytes) by providing enhanced physical meaning to the nonrandomness factors.