Spherical Particles Research Articles

The effect of extracellular polymeric substances on MICP solidifying rare earth slags and stabilizing Th and U.

Microbially induced carbonate precipitation (MICP) has been used to cure rare earth slags (RES) containing radionuclides (e.g. Th and U) and heavy metals with favorable results. However, the role of microbial extracellular polymeric substances (EPS) in MICP curing RES remains unclear. In this study, the EPS of Lysinibacillus sphaericus K-1 was extracted for the experiments of adsorption, inducing calcium carbonate (CaCO3) precipitation and curing of RES. The role of EPS in in MICP curing RES and stabilizing radionuclides and heavy metals was analyzed by evaluating the concentration and morphological distribution of radionuclides and heavy metals, and the compressive strength of the cured body. The results indicate that the adsorption efficiencies of EPS for Th (IV), U (VI), Cu2+, Pb2+, Zn2+, and Cd2+ were 44.83%, 45.83%, 53.7%, 61.3%, 42.1%, and 77.85%, respectively. The addition of EPS solution resulted in the formation of nanoscale spherical particles on the microorganism surface, which could act as an accumulating skeleton to facilitate the formation of CaCO3. After adding 20 mL of EPS solution during the curing process (Treat group), the maximum unconfined compressive strength (UCS) of the cured body reached 1.922 MPa, which was 12.13% higher than the CK group. The contents of exchangeable Th (IV) and U (VI) in the cured bodies of the Treat group decreased by 3.35% and 4.93%, respectively, compared with the CK group. Therefore, EPS enhances the effect of MICP curing RES and reduces the potential environmental problems that may be caused by radionuclides and heavy metals during the long-term sequestration of RES.

Diatom Chaetoceros Sp. as an Efficient Biological Antidote in Iron Toxicity: In‐Vitro and In‐Vivo Experiments

AbstractAll living organisms require mineral iron, but excess iron can lead to the production of free radicals and organ damage, such as liver damage in humans. This study investigated the diatom Chaetoceros sp. as an iron adsorbent in iron overload. First, the morphology and chemical composition of the diatom was characterized by spectroscopic and microscopic techniques. It was defined that diatoms have spherical particles with an average size of less than 2.0 μm. The affinity of diatoms for ionic Fe (II) uptake was evaluated. Fe (II) adsorption capacity was determined in vitro in two simulated intestinal and gastric aqueous media with pH values of 7.2 and 1.2. In both media, the diatom acted as a super‐adsorbent of Fe (II), while the highest adsorption occurred in a medium with a pH of 1.2. The correlation of the adsorption isotherm data was well studied with three well‐known equations, Langmuir, Fruindlich, and Redlich‐Peterson. The Langmuir model fitted the adsorption data best. The pseudo‐first‐order reaction model also provided a good fit for the adsorption kinetic data. In the in vivo study, the diatom was administered to iron‐overloaded rats. Biochemical parameters of organ damage and plasma Fe levels were determined at 2 h and 24 h intervals after diatom administration. The results show that diatoms can prevent acute iron poisoning by reducing plasma levels. Diatoms proved to be potent antidote agents in iron overdose conditions.

CuO−La2O3 Nanocomposite as a Recyclable and Eco‐Friendly, Heterogeneous Catalyst for the One‐Pot Synthesis of Pyrano [2, 3‐c] Pyrazoles

AbstractIn this work, the unique performance of binary acid‐base CuO/La2O3 nanocomposite as a highly efficient heterogeneous catalyst was successfully examined for the one‐pot multicomponent synthesis of pyrano [2, 3‐c] pyrazole derivatives. The strong interactions between La and Cu had a profound effect on the catalytic activity of nanocatalysts. In addition, high selectivity, easy recovery, reusability, a very reasonable price, simple preparation and eco‐friendliness are other important advantages of this nanocatalyst. The characterized nanocomposite demonstrated excellent structural and morphological properties, leading to high catalytic efficiency. Characterization using Fourier Transform Infrared Spectroscopy (FT‐IR), X‐ray Powder Diffraction (XRD) confirmed crystallographic structure, and Field Emission Scanning Electron Microscopy (FE‐SEM) showed a spherical particle size of approximately 43 nm. Energy‐Dispersive X‐ray (EDX) analysis confirmed the composition of La, O, and Cu elements in the nanocomposite as 86.4 %, 13.5 %, and 0.2 %, respectively. The optimal condition for the synthesis resulted in a 98 % yield of pyrano [2, 3‐c] pyrazole derivatives under reflux with 0.02 g of CuO/La2O3 catalyst in a 10‐minute reaction time.

Pore-scale simulation of diffusion characteristics inside the bi-dispersed pore structure

The classical diffusion models fail to predict the diffusivity of bi-dispersed porous materials, particularly at low macro-porosity. In this work, a pore-scale simulation is carried out to investigate the diffusion process inside ordered and random bi-dispersed pore structures under different growth phases and shapes. The applicability of existing models is evaluated. The results reveal that Maxwell and Nield models are inadequate to predict the diffusivity of the ordered macropore structure under different growth phase types and shapes. Meanwhile, the ordered distribution of microporous spherical particles is superior to that of macropores. For random pore structure, the macropore-macropore diffusion path contributes to the error of the random pore model, which depends on the ratio of the micropore-macropore diffusivity.

Deterministic drag modelling for spherical particles in Stokes regime using data-driven approaches

In this paper, we develop a deterministic drag model for stationary spherical particles in a Stokes flow using a cascade of data-driven approaches. The model accounts for the variation in drag experienced by each particle within fixed random arrangements. The developed model is a symbolic expression that offers explainability, ease of implementation, and computational efficiency. Firstly, we generate particle-resolved direct numerical simulation data of the flow past periodic random arrangements of stationary spherical particles with volume fractions between 0.05 and 0.4 using the method of regularized Stokeslets. Secondly, we train graph neural networks (GNs) on the generated data to learn the pairwise influence of neighbouring particles on a reference particle. The GNs are converted to symbolic expressions using genetic programming (GP), unveiling repeated subexpressions. Finally, these subexpressions constitute the foundation of the proposed algebraic model, further refined via non-linear regression. The proposed model can qualitatively mimic the pairwise influences as predicted by the GN and can capture the drag variations with accuracy from 74% and up to 84.7% when compared to the particle-resolved simulations. Due to the interpretability of the proposed model, we are able to explore how neighbour positions alter the drag of a particle in an assembly. The proposed model is a promising tool for studying the dynamics of particle assemblies in Stokes flow.

Optimization and surface functionalization of biologically synthesized mesoporous silica nanoparticles to remove ASA drug from water: Sorption and regeneration study

Several studies have reported the rapid development of adsorbents with high efficacy, high stability and ample porosity for environmental remediation, where it still represents the significant challenges due to their expensive and less ecofriendly production. In present study, a newly optimized and functionalized green biosurfactant-mediated silica nanoparticle utilized to improve the surface properties and effectively remove the toxic drug acetylsalicylic acid (ASA) from water. The successful synthesis and physicochemical properties of BMSN (Biologically synthesized mesoporous silica nanoparticles), A-BMSN-NH2 and A-BMSN-CS was carried out through characterization techniques such as FESEM, HRTEM, EDXS, XRD, FTIR, BET, and XPS. However, FESEM and HRTEM analysis reveal the perfectly spherical particles with minimal aggregation (60–82nm). The XRD confirms amorphous characteristics and FTIR indicates the presence of Si-O and –NH groups. Furthermore, BET demonstrates a high surface area of 0.015 (40.1907m2/g), and XPS identifies Si-O-Si linkages with strong binding energy. Furthermore, the study also examined the influence of various experimental parameters during the optimization process of adsorption study, including adsorbent dosage, pH, initial concentration, contact time, and temperature. The adsorption study demonstrated the highest removal efficiency at pH∼6 with effective adsorbent (A-BMSN-CS) dosage of 3.25mg/40mL, and optimum initial concentration 100ppm over 180min at room temperature. Moreover, Freundlich isotherm model (R2=0.88014) exhibited well-fitted with higher adsorption capacity as compared to other isotherm models in case of A-BMSN-CS adsorbent. The adsorption kinetics described well-fitted by Pseudo second order model comprising R2=0.99999. In addition, thermodynamic parameters exhibited that the adsorption of ASA on adsorbents surface is spontaneous and exothermic process due to negative values of ΔH°, ΔS°, and ΔG°. Therefore, the promising formed adsorbents could be highly recommended to use in potential significant applications including use as drug carrier in pharmaceutics, heavy metals removal, energy storage, as biomarkers, etc.

Magnetic coagulant derived from Cassia fistula seed for real textile wastewater treatment: A pilot-scale study

Cassia fistula (C. fistula) seed-derived coagulants have demonstrated substantial potential for treating dye-based wastewater. Such coagulants exhibit notable coagulating-flocculating activity and are environmentally friendly. However, recovering these natural coagulants from aqueous media poses challenges. In this study, we introduce a novel plant-derived magnetic coagulant that is a combination of C. fistula seed gum with magnetic spinel ferrite. This research includes a pilot-scale study to simulate full-scale textile wastewater treatment using this composite. Material characterisations revealed that spherical CoFe2O4 particles could be effectively coated with the active coagulant, C. fistula gum. The saturation magnetisation of the composite, measured at 54.11 emu/g, facilitates its convenient separation from aqueous solutions using an external magnetic field. Bench-scale studies showed that initial pH and coagulant dosage substantially affect the removal efficiency of colour and chemical oxygen demand (COD). In the pilot-scale study, the C. fistula–CoFe2O4 composite demonstrated promising coagulant properties. It achieved a colour removal percentage of 94.0 % with a volume of 30 L and a coagulant dosage of 12.3 g L− 1. Using this coagulation–flocculation process as a primary treatment step, possibly followed by biological or membrane methods, can help meet Vietnamese environmental standards.

Finite-size inertial spherical particles in turbulence

Finite-size inertial spherical particles in turbulence

Increased Antibacterial Activity of Zinc-Silver Doped Hydroxyapatite Synthesized via Ultrasonic in Combination with Sol-Gel Technique using Glutinous Rice as a Template

T his work aims to synthesize Zn-Ag doped hydroxyapatite using glutinous rice (Zn-Ag doped GRHA) as a template through ultrasonic irradiation coupled with sol-gel technique. The prepared materials are referred to as Ca9.0Zn1.0-xAgx(PO4)6(OH)2 which consist of Zn2+ and Ag+ varying molar ratios (x= 0.0, 0.25, 0.50, 0.75 and 1.0). The synthesized samples were characterized by various techniques. XRD results revealed that Zn2+ and Ag+ were incorporated into a hexagonal framework of HA. FT-IR analysis showed that the main functional groups were hydroxyl and phosphate groups. SEM images showed a rough surface morphology, which consists of very small spherical particles. TEM images revealed the homogeneous distribution of Zn2+ and Ag+ in the synthesized samples. Antibacterial activity of the Zn-Ag doped GRHA against five strains of bacteria including S. aureus, B. cereus, B. subtilis, P. aeruginosa and E. coli was investigated. Zn0.75Ag0.25 doped GRHA showed excellent antibacterial activity against all strains except P. aeruginosa.

Convergence and accuracy of FDTD modelling for periodic plasmonic systems

Despite the widespread use of the finite-difference time-domain (FDTD) method for modeling plasmonic systems, there is a lack of detailed convergence and accuracy studies for periodic nanoparticle systems in which both particle radius and interparticle distance are critical parameters. Using an in-house parallelized 3D-FDTD code for which we implemented interface field averaging, convergence and accuracy were evaluated for various spherical particle radii, inter-distances, and radius-to-mesh size ratios. We found that Interface Field Averaging (IFA) FDTD improved accuracy and convergence with respect to per-component (Per-C) meshing. In the worst case of this study, the convergence error decreased from 4.9% to 2.6% only by using IFA. Accuracy was verified by benchmarking our simulation results with COMSOL Multiphysics software. Furthermore, we notice that there exists no general rule for choosing the mesh size. Careful convergence testing should therefore be carried out systematically.

Scattering matrices of particle ensembles analytically decomposed into pure Mueller matrices

Scattering matrices of particle ensembles are analytically decomposed into sums of pure Mueller matrices. The ensembles are assumed to have equal numbers of particles and their mirror particles, both in random orientation. In the general case, there are four pure Mueller matrices in the decomposition. In the present spectral decomposition, of these four matrices, there is a single matrix that qualifies as a scattering matrix, whereas the remaining three matrices represent other classes of pure matrices. For ensembles of spherical particles, there are two pure Mueller matrices in the decomposition. Again, there is a single matrix qualifying as a scattering matrix. The analytical decomposition unveils the explicit dependencies of the pure Mueller matrices on the ensemble-averaged scattering matrix. Applications are identified in scattering by single particles and by random media of particles.

Geochemical implications of uranium-bearing thucholite aggregates in the Upper Permian Kupferschiefer shale, Lubin district, Poland

AbstractNew inorganic and organic geochemical data from thucholite in the Upper Permian (Wuchiapingian) Kupferschiefer (T1) shale collected at the Polkowice-Sieroszowice Cu-Ag mine in Poland are presented. Thucholite, which forms spherical or granular clusters, appears scattered in the T1 dolomitic shale at the oxic-anoxic boundary occurring within the same shale member. The composition of thucholite concretions and the T1 shale differs by a higher content of U- and REE-enriched mineral phases within the thucholite concretions compared to the T1 shale, suggesting a different mineralising history. The differences also comprise higher Ntot, Ctot, Htot, Stot contents and higher C/N, C/S ratios in thucholite than in the T1 shale. The hydrocarbon composition of the thucholite and the surrounding T1 shale also varies. Both are dominated by polycyclic aromatic compounds and their phenyl derivatives. However, higher abundances of unsubstituted polycyclic aromatic hydrocarbons in the thucholite are indicative of its pyrogenic origin. Pyrolytic compounds such as benz[a]anthracene or benzo[a]pyrene are more typical of the thucholite than the T1 shale. Microscopic observations of the thucholite and its molecular composition suggest that it represents well-rounded small charcoal fragments. These charcoals were formed during low-temperature combustion, as confirmed by semifusinite reflectance values, indicating surface fire temperatures of about 400 °C, and the absence of the high-temperature pyrogenic polycyclic aromatic hydrocarbons. Charred detrital particles, likely the main source of insoluble organic matter in the thucholite, migrated to the sedimentary basin in the form of spherical carbonaceous particulates, which adsorbed uranium and REE in particular, which would further explain their different contents and sorption properties in the depositional environment. Finally, the difference in mineral content between thucholite and the T1 shale could also have been caused by microbes, which might have formed biofilms on mineral particles, and caused a change in the original mineral composition.

SYNTHESIS AND CHARACTERIZATION OF ACTIVATED CARBON PREPARED FROM RICE HUSK BY PHYSICS-CHEMICAL ACTIVATION

Activated carbon is an amorphous carbon material predominantly composed of free carbon atoms with high adsorption capacity. The amorphous structure in activated carbon affects its adsorption capacity; the higher the percentage of amorphous carbon, the greater the adsorption capacity of the activated carbon. Activated carbon can be obtained from rice husk waste containing 30-40% C in cellulose, hemicellulose, and lignin. Therefore, this study was conducted to observe activated carbon's phases, morphology, elemental composition, and particle size. Activated carbon was synthesized using a physics-chemical activation method, which began with washing the rice husk samples, followed by air drying, carbonizing into charcoal, and grinding it finely. The rice husk charcoal powder was then physically activated at a temperature of 500℃. The physically activated product was then chemically activated using 6M HCl with a charcoal-to-activator ratio of 1:10 (m/V), stirred at 250 rpm for 1 hour, and then allowed to settle for 24 hours. It was then washed and dried to produce activated carbon powder. XRD test results showed diffraction peaks at 2θ = 22.23° without sharp or pointed peaks, indicating that the activated carbon has an amorphous structure. SEM test results showed the morphology of rice husk-activated carbon with spherical particle shapes and a particle size distribution of 20-70 nm. EDX test results showed that the rice husk activated carbon is predominantly composed of C, O, and Si with respective percentages of 54.31%, 40.04%, and 2.49%.

The Roles of Oil-Water Interfaces in Forming Ultrasmall CaSO4 Nanoparticles.

In natural and engineered environmental systems, calcium sulfate (CaSO4) nucleation commonly occurs at dynamic liquid-liquid interfaces. Although CaSO4 is one of the most common minerals in oil spills and oil-water separation, the mechanisms driving its nucleation at these liquid-liquid interfaces remain poorly understood. In this study, using in situ small-angle X-ray scattering (SAXS), we examined CaSO4 nucleation at oil-water interfaces and found that within 60 minutes of reaction, short rod-shaped nanoparticles (with a radius of gyration (Rg) of 17.2 ± 2.7 nm and a length of 38.2 ± 5.8 nm) had formed preferentially at the interfaces. Wide-angle X-ray scattering (WAXS) analysis identified these nanoparticles as gypsum (CaSO4·2H2O). In addition, spherial nanoparticles measuring 4.1 nm in diameter were observed at oil-water interfaces, where surface-enhanced Raman spectroscopy (SERS) revealed an elevated pH compared to the bulk solution. The negatively charged oil-water interfaces preferentially adsorb calcium ions, collectively promoting CaSO4 formation there. CaSO4 particle formation at the oil-water interface follows a nonclassical nucleation (N-CNT) pathway by forming ultrasmall amorphous spherical particles which then aggregate to form intermediate nanoparticles, subsequently growing into nanorod-shaped gypsum. These findings of this study provide insights into mineral scaling during membrane separation and can inform more efficient oil transport in energy recovery systems.

Promoting Thermal Conductivity of Alumina-Based Composite Materials by Systematically Incorporating Modified Graphene Oxide

Small amounts of thermally conductive graphene oxide (GO) and modified GO are systematically introduced as a second filler to thermal interface materials (TIMs) consisting of alumina (Al2O3) particles and polydimethylsiloxane (PDMS). The surface of GO is covalently linked with an organic moiety, octadecylamine (ODA), to significantly improve the miscibility and dispersity of GO across the TIM matrix. Subsequently, two series of PDMS-Al2O3 composite TIMs are manufactured as a function of GO and ODA-GO content (0.25 wt%–2.5 wt%) to understand the effect of these second additives. The incorporation of GO into the Al2O3-PDMS composite materials generally increases the thermal conductivity (TC), ranging from 18% to 29%. Conversely, the use of ODA-GO further enhances the overall performance of TIMs (22–54%) by facilitating the dispersion degree of GO across the composite matrix. The great improvement in TC is presumably related to the formation of conductive pathways by uniformly integrating 2D-type GO flakes across spherical Al2O3 particle networks. The ability to simply regulate the polarity of the thermally conductive second filler can provide an idea for designing cost-effective and practical TIM-2-type pads that can be commercially applicable in between an integrated heat spreader and a heat sink.

Effects of rock types and crushing mechanism on the 3D morphological parameters of manufactured sands: a combination study of 3D scanning and spherical harmonic analysis

This study aims to investigate the effect of rock types, i.e., granite, conglomerate rock, limestone, and crushing mechanism, i.e., Vertical Shaft Impact (VSI) crusher, Horizontal Shaft Impact (HSI) crusher, on the morphology of manufactured sands. By combining the 3D scanning and spherical harmonic analysis, the morphological parameters of manufactured sands such as elongation ratio (EL), flatness ratio (Fl), aspect ratio (AR), edge angle (EA), sphericity (SH), and fractal dimension were quantified. The results indicate limestone is more readily broken into blade-shaped particles without being able to blunt sharp edges through constant abrasion. The proportion of bladed particles in manufactured sand prepared from limestone is 1.91 times higher than the proportion of bladed particles in conglomerates. Additionally, the HSI crusher has a more significant effect on rocks with smaller strength. For the same parent rock, manufactured sand from a VSI crusher contains 30% more spherical and oblate particles than from an HSI crusher.

Differences and similarities in optical properties of coated fractal soot and its surrogates

Atmospheric soot (or black carbon, BC) affects climate through solar light absorption and scattering, which depend strongly on the particle morphology and composition. Initially, soot particles are fractal aggregates of spherules made of elemental carbon (EC), but condensation of atmospheric trace vapors adds non-EC materials and often results in particle compaction. The optical properties of such processed soot differ from those of fractal soot, and the changes are caused both by particle volume increase from coating addition and by restructuring of the EC backbone. In laboratory studies of soot optics, surrogates such as carbon black (CB) and nigrosin are often used in place of flame-generated soot. Our goal was to investigate if compositional and morphological differences between these surrogates and soot may produce different processing rates and optical responses. In our experiments, we generated fractal soot, compact CB, agglomerated CB (via coagulation of compact CB), and spherical nigrosin aerosol particles, subjected them to supersaturated vapor of dioctyl sebacate (DOS) to form a coating layer, and investigated the morphological response of these four particle types to coating addition and removal. Using coated and coated-denuded aerosol particles with known composition and morphology, we quantified the contributions of volume increase and restructuring to light scattering and absorption enhancements. By comparing experimental measurements against different particle optics models we show that it is crucial to account for larger, multiply charged particles present in the mobility-classified aerosol. Producing a disproportionately high contribution to absolute values of optical cross sections, such larger particles also result in lesser optical enhancements due to slower growth by vapor condensation. Scattering increases for all particle types due to the addition of a coating layer, and also due to restructuring for fractal soot (strongly) and agglomerated CB (weakly). Absorption increases only due to coating addition caused by the coating layer for all particle types. We find that simple optical models, such as Mie, are often sufficient to provide reasonable closure with experimental results for bare and coated aerosols, but only after accounting for the contributions from multiply charged particles, both in terms of their stronger optical cross sections and slower condensational growth. We conclude that CB is an appropriate surrogate for soot in aerosol aging studies where the effects of restructuring do not need to be considered and that nigrosin can be used as a general model for light-absorbing aerosols but is not representative of optical properties of soot.

Development of pH-responsive Eudragit S100-functionalized silk fibroin nanoparticles as a prospective drug delivery system.

Silk fibroin nanoparticles (FNP) have been increasingly investigated in biomedical fields due to their biocompatibility and biodegradability properties. To widen the FNP versatility and applications, and to control the drug release from the FNP, this study developed the Eudragit S100-functionalized FNP (ES100-FNP) as a pH-responsive drug delivery system, by two distinct methods of co-condensation and adsorption, employing the zwitterionic furosemide as a model drug. The particles were characterized by sizes and zeta potentials (DLS method), morphology (electron microscopy), drug entrapment efficiency and release profiles (UV-Vis spectroscopy), and chemical structures (FT-IR, XRD, and DSC). The ES100-FNP possessed nano-sizes of ∼200-350 nm, zeta potentials of ∼ -20 mV, silk-II structures, enhanced thermo-stability, non-cytotoxic to the erythrocytes, and drug entrapment efficiencies of 30%-60%, dependent on the formulation processes. Interestingly, the co-condensation method yielded the smooth spherical particles, whereas the adsorption method resulted in durian-shaped ones due to furosemide re-crystallization. The ES100-FNP adsorbed furosemide via physical adsorption, followed Langmuir model and pseudo-second-order kinetics. In the simulated oral condition, the particles could protect the drug in the stomach (pH 1.2), and gradually released the drug in the intestine (pH 6.8). Remarkably, in different pH conditions of 6.8, 9.5, and 12, the ES100-FNP could control the furosemide release rates depending on the formulation methods. The ES100-FNP made by the co-condensation method was mainly controlled by the swelling and corrosion process of ES100, and followed the Korsmeyer-Peppas non-Fickian transport mechanism. Whereas, the ES100-FNP made by the adsorption method showed constant release rates, followed the zero-order kinetics, due to the gradual furosemide dissolution in the media. Conclusively, the ES100-FNP demonstrated high versatility as a pH-responsive drug delivery system for biomedical applications.

Rapid and sustainable production of nano and micro medicine crystals via freeze-dissolving technology

Modern pharmaceutical manufacturing emphasizes the need for sustainable technologies. Fine particles, including nano and micro-sized crystals, are increasingly important, particularly in the production of inhalation medicines. A novel application of freeze-dissolving technology has been demonstrated in the production of metronidazole, a model drug. This process involves creating frozen spherical particles by introducing a tert-butanol solution containing dissolved metronidazole into liquid nitrogen. Various antisolvents, such as n-hexane, n-heptane, ethanol, n-propanol, n-butanol, or n-pentanol, were employed to dissolve these frozen templates at temperatures ranging from 248.15 to 278.15 K. During this process, pre-formed metronidazole fine particles within the frozen template were released into the antisolvent solution. An alternative method involved placing these frozen particles into a vacuumed freeze dryer to extract the fine particles. The new freeze-dissolving technology can save 99% both energy and time compared to the traditional freeze-drying method, demonstrating a significantly more efficient and sustainable pharmaceutical manufacturing approach.

A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture

ABSTRACT Molecular dynamics simulations were employed to gain insights into the density anomaly and excess thermodynamic properties of a binary mixture composed of a solvent resembling water and a solute resembling alcohol. In our model, both fluids were represented by spherical particles interacting through effective potentials: a two-length scale potential for the solvent–solvent interaction while purely repulsive potentials were used for the solute–solute and solute–solvent interactions. The temperature of maximum density (TMD) present in the pure solvent system is also observed in our mixture. The TMD exhibits a positive deviation in the mixture when compared to the pure solvent fluid under high-pressure conditions, while it shows a negative deviation under low-pressure conditions what is consistent with experiments. The excess volume, enthalpy and isobaric heat capacity show extreme values at x ≈ 0.4 . Using the radial distribution function and the translational order parameter we suggest that this behaviour can be explained in terms of solute particles caged in solvent network.