Binary Solutions Research Articles

Evolution of Nanohardness of Binary Titanium-Based Solutions under High-Pressure Torsion

Based on the phenomenological theory in the Landau approximation, a model has been developed to describe experiments on measuring the nanohardness of binary titanium-based solutions under high pressure torsion. Possible mechanisms for the appearance in the experiment of asymmetry of this quantity relative to the middle of the radius of a cylindrical sample are determined. Additionally, the behavior of the radial and angular components of nanohardness in the presence of a point defect in the material under study has been studied.

Enhanced functionalities of isovalently substituted 0.67(Bi1-xLaxFe0.97Ga0.03O3)-0.33(BaTiO3) relaxor piezoceramics synthesized via air quenching

The isovalently substituted lead-free binary solid solution, 0.67(Bi1-xLaxFe0.97Ga0.03O3)-0.33(BaTiO3) (BF-BT) (x ≤ 0.07), has been synthesized by solid state ceramic method via air quenching sintering. FTIR and XRD along with Rietveld structure refinement confirmed a pure perovskite phase with a pseudocubic structure (space group Pm3‾m) for developed compositions. SEM revealed a dense microstructure with fine grain size (<1.5 μm) and minimal porosity. XPS analysis reveals predominantly Bi+3 and Fe+3 states, along with oxygen vacancies (VO··). Ferroelectric studies demonstrated a maximum remanent polarization (Pr) of 12.3 μC/cm2 and coercive field EC of 30.95 kV/cm for La3+ concentration of x = 0.03. Overall decrement in Pr can be attributed to dipolar defect-induced random fields reducing the activation barrier for domain nucleation. Leakage current measurement reveals improved resistivity (∼108 Ω cm) up to an applied field of 30 kV/cm. Dielectric measurements unveiled two frequency-dependent anomalies in temperature dependence above room temperature, indicative of diffuse phase transitions. The Vogel-Fulcher model depicted an increasing freezing temperature (from 465 K for x = 0.01–551 K for x = 0.07) and decreasing activation energy (from ∼0.61 eV to 0.07 eV) with increasing La3+ concentration. The estimated diffuseness parameter around ∼2 suggested relaxor behavior. Doping with La resulted in increased dielectric permittivity at 10 kHz (from 4100 to 24066), showcasing the efficacy of site engineering in augmenting the functional properties of BF-BT for high-temperature dielectric and transducer applications.

Features of isomorphism of post-spinel phases: result of computer simulation of the composition of inclusions in lower mantle diamonds

The mixing properties of solid solutions of post-spinel phases of the composition CaCr2O4–CaAl2O4, CaCr2O4–CaFe2O4, MgCr2O4–MgAl2O4 and MgCr2O4–MgFe2O4 in the temperature range 1873– 2223 K and pressures 18–25 GPa were studied using the method of semi-empirical modeling. With these PT parameters, the energies of formation of impurity defects of trivalent metal ions (aluminum and iron) in isomorphic sites were estimated. It is shown that (1) the studied binary solid solutions are characterized by complete miscibility, (2) the incorporation of the Fe3+ impurity ion into the post-spinel phases of MgCr2O4 and CaCr2O4 is less favorable in terms of energy than the incorporation of Al3+ ions over the entire range of pressures and temperatures under study. The results obtained were used to interpret the composition of post-spinel phases forming inclusions in lower mantle diamonds.

Exact analytical solution of the equations for a quasiequilibrium two-phase domain: permeability and interdendritic spacing

This study is concerned with the theoretical description of a quasi-stationary process of directional crystallization of binary melts and solutions in the presence of a quasi-equilibrium two-phase region. The quasi-equilibrium process is ensured by the fact that the system supercooling is almost completely compensated by heat released during the phase transformation. Quasi-stationarity of the process determining constancy of the crystallization rate is ensured by given temperature gradients in the solid and liquid phases. The system of heat and mass transfer equations and boundary conditions to them under these assumptions is dependent on a single spatial variable in the reference frame moving with the crystallization rate relative to a laboratory coordinate system. Exact analytical solutions to the formulated problem in parametric form are obtained. The parameter of the solution is the solid phase fraction in a two-phase region. The distributions of temperature and impurity concentration in the solid, liquid and two-phase regions of the crystallizing system, the rate of solidification, and the spatial coordinate in the two-phase region depending on the solid phase fraction in it are found. An algebraic equation for the solid phase fraction at the interface between the solid material and the two-phase region is derived. Exact analytical solutions show that the impurity concentration in the two-phase layer increases as the solid phase fraction increases. Moreover, the solid phase fraction at the interface solid phase — two phase region and its thickness increase as the temperature gradient in the solid phase and the solidification rate increase. The developed theory allows us to determine analytically the permeability of the two-phase region and a characteristic interdendritic spacing in it. Analytical solutions show that the relative permeability in the two-phase region increases from a certain value at the interface with the solid phase to unity at the interface with the liquid phase. The selection theory of stable dendritic growth allows us to determine analytically a characteristic interdendritic distance in the two-phase layer that decreases as the temperature gradient in the solid phase increases. An increase of impurity in the molten phase gives a decrease in the interdendritic spacing within a two-phase region.

Excess Thermodynamic Properties and FTIR Studies of Binary Mixtures of Toluene with 2-Propanol or 2-Methyl-1-Propanol

Physical properties of the binary solutions, toluene with 2-propanol and 2-methyl-1-propanol, were measured at T = 293.15, 298.15, 303.15, 308.15, and 313.15 K and P = 100 kPa. The experimental density values were tested with the Emmerling et al. and Gonzalez-Olmos–Iglesias equations. The results indicate that the equation by Emmerling et al. is the best to correlate the density for toluene + 2-methyl-1-propanol system, while for toluene + 2-propanol, both proposed equations are proper to correlate the density with composition and temperature. The viscosity results were verified with different models containing two adjustable parameters. The values of viscosity deviation (∆η), excess molar volume (VE), excess Gibbs energy (ΔG*E), partial molar volumes (V1¯ and V2¯), and apparent molar volume (Vφ,1 and Vφ,2) were calculated. The values of the excess molar volume were positive for both systems, while negative values were obtained for the viscosity deviation and the excess Gibbs energy. The excess properties of the mixtures were adjusted to the Redlich–Kister equation. The values of thermodynamic functions of activation of viscous flow were computed and analyzed. Additionally, the Prigogine–Flory–Patterson (PFP) theory was applied to calculate VE and then compared with experimental values. The values of the percentage absolute average deviation obtained suggest the validity of this theory. The Fourier transform infrared spectroscopy (FTIR) spectra of the binary solutions studied in this work allowed for the understanding of the interactions between the molecules of these systems.

Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses

Fourier Transform Infrared (FTIR) spectra of pure Acetic acid (AcOH), Benzaldehyde (PhCHO) and their binary solutions at various concentration have been recorded. Density functional theory (DFT) calculations using the functional B3LYP/6-311++G (d, p), isosurface, natural bond orbital analysis (NBO) and quantum theory of atoms in molecules (QTAIM) analyses have been performed on dimers of AcOH, PhCHO and their complexes in gas phase. The results of FTIR and DFT calculations have been analysed to identify the dimers present in liquid AcOH/PhCHO and the PhCHO-AcOH complexes present in the binary solutions. The liquid AcOH consists of closed nine dimers with the different interaction schemes. The frequency shift suffered by vibrational bands of AcOH or PhCHO suggest the formation of 1:1 (PhCHO:AcOH) and 1:2 complexes in the binary solutions. The 1:2 complex exist even in 1:3/3:1 binary solution and this indicates that the AcOH dimers remains stable in the diluted solutions.

Ethyl-dimethyl-(ferrocenylmethyl)ammonium-based ionic liquid: Structure, transport, and electrochemical properties of binary solutions in acetonitrile

Ethyl-dimethyl-(ferrocenylmethyl)ammonium-based ionic liquid: Structure, transport, and electrochemical properties of binary solutions in acetonitrile

Effect of concentration of aqueous alcohol solution and layer thickness on free convection due to local heating

This paper investigates the effect of point heating, ethyl alcohol concentration, and layer thickness on the convective behavior of the solution. Laser heating enhances heat and mass transfer at low energy costs. For the first time, the research determines boundaries of the transition to the chaotic behavior of the velocity field at a change in several parameters: the initial alcohol concentration and the initial thickness of the liquid layer. Simple estimated ratios are obtained to determine the critical value of the Bond number in a binary solution. The solution behavior is predominantly influenced by the solute Rayleigh and Marangoni numbers. A small alcohol concentration (about 10%) is shown to have a stabilizing effect on the velocity field. In the course of evolution, several flow patterns change sequentially, which is associated with changes in the gradient of surface tension, solution concentration and layer thickness with evaporation time.

Predictive potentialities of the Quasi-Random Lattice model for electrolyte solutions, discussion and improvement strategies

This article focuses on the predictive potentialities of the Quasi-Random Lattice (QRL) model, developed for describing the activity behaviour of electrolytic solutions, and elaborates strategies for their improvement.First, the study critically discusses the computational-experimental procedure (previously published) for determining the QRL parameterization, whose convergence within few iterations is counterbalanced by known experimental issues concerning, in particular, the mean activity coefficient. An alternative procedure is proposed, that makes use of osmotic data at medium-high concentrations, so as to make QRL more interesting from a practical point of view.Second, the study explores the applicability of the model beyond the concentration ranges earlier considered. To this purpose, the solution density is evaluated in detail. Its thermodynamic relationship with the mean activity coefficient yields a parametric Abel Equation of the Second Kind valid in the medium-high range of concentrations. A further density equation is formulated, useful in the low-medium range, based on a classical power-series combined with appropriate analytical constraints to improve estimation and prediction methods.QRL theory, methods and procedures are applied to binary aqueous solutions at 25°C.

Feasibility of vanadium ion adsorption/desorption using nickel–aluminum complex hydroxides with different molar ratios

Herein, metal complex hydroxides containing nickel (Ni) and aluminum (Al) at different molar ratios (Ni:Al = 1:1 (NA11), 1:2 (NA12), 2:1 (NA21), 3:1 (NA31), and 4:1 (NA41)) were prepared. Scanning electron microscopy images, X-ray diffraction patterns, specific surface area, number of hydroxyl groups, and pHpzc were evaluated. Further, the adsorption capacity of vanadium ions was assessed, with NA21 showing a high potential to adsorb vanadium ions from the aqueous phase (177.5 mg/g). In addition, the effects of various factors, including pH, contact time, initial concentration, and temperature, on the adsorption of vanadium ions were demonstrated in this study using NA21. The optimal pH value for adsorbing vanadium ions was 5.0. Adsorption isotherms and kinetic data were fitted to a pseudo-second-order model (correlation coefficient: 0.958) and a Freundlich model (correlation coefficient: 0.930–0.982), respectively. This study elucidated that a part of the adsorption mechanism of vanadium was related to ion exchange and characteristics of NA21 surface. Moreover, NA21 showed capability to selectively adsorb vanadium ions from binary solution system containing chloride, nitrate, or sulfate ions. Vanadium ions adsorbed onto NA21 were more easily desorbed by a sodium hydroxide solution than a sodium sulfate solution. NA21 demonstrated consistent performance over at least three adsorption and desorption cycles under experimental conditions of this study. These findings provided valuable insights into the recovery of vanadium ions from aqueous media via adsorption/desorption treatment using NA21.

Selective divalent/monovalent ion partitioning in cation exchange membranes

The selective partitioning of divalent and monovalent counterions through cation exchange membranes immersed in 2:1 and 1:1 binary salt solutions remains unclear, especially at the molecular level. We present a theoretical framework that quantifies these membranes’ sorption of divalent and monovalent ions, incorporating condensed and free variants to reconcile deviations from the ideal Donnan picture observed in published experimental data. This framework explores the membranes’ global and local selective ion sorption characteristics by assessing the effects of competitive ion condensations, where these counterions compete to bind to the fixed charge groups. First, we calculate the thermodynamic property—the global partition ratio—of the membranes immersed in these binary salt solutions, quantifying the partitioning between the binary salt solutions and the membranes. Our theoretical results successfully capture the published experimental partitioning data for membranes immersed in equimolar and non-equimolar 2:1 and 1:1 binary salt solutions. Furthermore, the Donnan potential of the membranes reciprocally changes with the total concentration of 2:1 and 1:1 external salt solutions. However, for the non-equimolar systems at a constant low total concentration, varying the binary solution concentration ratio of 2:1 to 1:1 salts maintains a strong electric potential intensity due to high ionic imbalance. Second, we quantify the local partitioning of the sorbed counterions that are condensed on the crosslinked polymeric chains and those that are mobile in the interstitial solution of the membrane, a variable that is difficult to access experimentally. Accordingly, we can fractionate the sorbed ions into condensed and free states, which mutually govern the membrane’s kinetic and thermodynamic (global and local partitioning) properties.

Analyzing multicomponent permeation and coupling effects in pervaporation of Acetone-Butanol-Ethanol solutions using Maxwell-Stefan based modeling

The state-of-the-art research in pervaporation lacks a comprehensive understanding of the selective membrane permeation in real and multicomponent mixtures, a factor critical for its widespread commercial adoption. This work elucidates the contribution of various interaction effects, known as coupling phenomena, on the pervaporation of multicomponent Acetone-Butanol-Ethanol (ABE) solutions through a commercial PDMS membrane. Maxwell-Stefan (MS) diffusion formulations, combined with the UNIQUAC thermodynamic model, mostly restricted in literature to binary solutions permeating through a polymer membrane, are extended to multicomponent feed solutions. The thermodynamic correction factor [Γ] and correlation [B]−1 matrices are analyzed to resolve coupling into its thermodynamic and kinetic (diffusive) constituents.A generalized and explicit analytical derivation for calculation of [Γ] by UNIQUAC model is proposed, allowing estimation for any number of permeants. Subsequently, a significant inhibitory coupling of the component fluxes to the driving forces of its accompanying penetrants is revealed. In addition to the non-ideality arising from diagonal elements Γii, the substantial negative off-diagonal elements Γij in the thermodynamic correction matrices anticipate a decline in effective driving forces, butanol fluxes and permeation selectivity as we transition from binary butanol-water to multicomponent ABE mixtures.Following this, a detailed hit-and-trial based strategy is implemented to evaluate the relevance of membrane plasticization, cluster formation and interspecies frictional interactions towards the MS self and cross diffusivities within the [B]−1 matrix. Existing semi-empirical expressions for self-diffusivities in binary alcohol-water systems incorporating plasticization and clustering constants are reformulated and compared for their ability to accurately describe fluxes in binary and ternary ABE solutions. Furthermore, the optimal model fit was found to be insensitive to variation in MS cross-diffusivities. This suggests that the contribution of correlation effects may be neglected altogether, provided the expressions for self-diffusivities are adequately tailored for membrane plasticization and clustering. Notably, while only butanol clustering suffices for binary mixtures, additional aggregates involving butanol-water, water-water, and butanol-acetone/ethanol are suggested to play a crucial role in steering diffusivities in ternary solutions.Consequently, the proposed models exhibit exceptional agreement with experimental data, achieving R2 values of approximately 0.96, 0.95, and 0.98 for butanol flux in binary butanol-water and ternary solutions containing acetone and ethanol, respectively. Besides providing a more cohesive fit to the overall experimental permeation data, the usefulness of this approach lies in significantly simplifying model computations, thus easing the potential modeling of even more complex mixtures.

Surface Plasmon Resonance Allows to Correlate Molecular Properties With Diffusion Coefficients of Linear Chain Alcohols.

Every biological and physicochemical process occurring in a fluid phase depends on the diffusion coefficient (D) of the species in solution. In the present work, a model to describe and fit the behaviour of as a function of structure and extensive thermodynamics parameters in binary solutions of linear chain organic molecules is developed. Supporting experimental and computational evidences for this model are obtained by measuring for a series of -alcohols through a novel surface plasmon resonance method and molecular dynamics simulations. This allows to propose a kind of combined analysis to explain the dependence of on various thermodynamic and structural parameters. The results suggest that for small linear systems in the range from 0 to 200 g mol-1 and under the assumption that the diffusive activation energy is a linear function of mass, is strictly dependent on the molecular shape and on the relative strength of the solute-solvent intermolecular forces represented by a parameter named R. The newly proposed approach can be utilized to characterize and monitor progressive changes in physicochemical properties for any investigated species upon increasing the dimension of the aggregate/molecule along a certain direction.

Reverse Solute Diffusion Enhances Sludge Dewatering in Dead-End Forward Osmosis.

Wastewater treatment plants produce high quantities of excess sludge. However, traditional sludge dewatering technology has high energy consumption and occupies a large area. Dead-end forward osmosis (DEFO) is an efficient and energy-saving deep dewatering technology for sludge. In this study, the reverse osmosis of salt ions in the draw solution was used to change the sludge cake structure and further reduce its moisture content in cake by releasing the bound water in cell. Three salts, NaCl, KCl, and CaCl2, were added to the excess sludge feed solution to explore the roles of the reverse osmosis of draw solutes in DEFO. When the added quantities of NaCl and CaCl2 were 15 and 10 mM, respectively, the moisture content of the sludge after dewatering decreased from 98.1% to 79.7% and 67.3%, respectively. However, KCl did not improve the sludge dewatering performance because of the "high K and low Na" phenomenon in biological cells. The water flux increased significantly for the binary draw solute involving NaCl and CaCl2 compared to the single draw solute. The extracellular polymer substances in the sludge changed the structure of the filter cake to improve the formation of water channels and decrease osmosis resistance, resulting in an increase in sludge dewatering efficiency. These findings provide support for improving the sludge dewatering performance of DEFO.

Fundamental physicochemical properties, intermolecular interactions and CO2 absorption properties of binary mixed solutions of monoethanolamine + diethylenetriamine

This work presents experimental data on the density (ρ), viscosity (η), and surface tension (γ) of monoethanolamine (MEA), diethylenetriamine (DETA), and their binary mixed solutions across 298.15–318.15 K. Using these physicochemical data, the work also explored properties like excess molar volume (VmE) and viscosity deviation (Δη) of the solutions. The experimental results were modeled using the Jouyban-Acree model, McAllister four-body model, and Redlich-Kister (R-K) equation. The application of these parametric models confirmed strong intermolecular interactions (The length (1.911 Å) and energy (HF value: −2237.54 kJ/mol and Des: −21.61 kJ/mol) of hydrogen bond) within the MEA + DETA binary mixed solutions. Spectroscopic analyses, including Raman and nuclear magnetic resonance hydrogen spectroscopy, revealed the presence of intermolecular hydrogen bonding (OH⋯N(H2)) in the MEA + DETA binary mixed solutions. Lastly, the CO2 absorption capacity of the solutions was experimentally studied, providing a theoretical foundation and reference data for future experiments and process design of CO2 capture.

A microwave sensing system combination of interdigital structure (IDS)-based microstrip line and RF circuits for extracting complex permittivity of liquid samples

In this manuscript, a microwave sensing system for extracting complex permittivity of binary aqueous solutions based on a modified microstrip line with interdigital structure (IDS) etched is proposed. The passive resonance unit and active circuits constitute the microwave sensing system. The passive resonance unit is evolved from conventional microstrip line with the characteristic impedance of 50Ω, then the IDS is etched on the top surface of passive resonance unit to enhance the confinement of electrical field. The modified passive sensor can produce two resonant modes, i.e., odd-mode 1 and odd-mode 2, the electrical fields of these two modes are both concentrating at IDS, and odd-mode 1 with higher density of electrical field is adopted to retrieve complex permittivity of liquid samples. Except for the passive sensor, the sensing system consists of power divider, low noise amplifier (LNA), isolator, orthogonal hybrid coupler, phase shifter, mixer, and low-pass filter (LPF). The proposed microwave sensing system has two output DC voltages, i.e., channel-I and channel-Q. The mathematical relationship between complex permittivity and resonant frequency shift can be transformed into the relation between complex permittivity and two DC voltages by the proposed microwave sensing system, which is beneficial to discard the use of VNA. The two output voltages of microwave sensing system will be changed according to the injections of liquid samples with different complex permittivity, then the mathematical models can be established by summarizing the rule between complex permittivity and DC voltages. Finally, the established mathematical models can be adopted to predict the binary aqueous solutions with unknown complex permittivity. In measurement, the proposed microwave sensing system has the average sensitivities of about 2.478 mV/εr′ and 1.418 mV/εr′ for channel-I and channel-Q, respectively, which are several times higher than other reported ones. Low-cost, high sensitivity, convenient measurement, and easy fabrication are the merits for the proposed sensing system, and it is a good template in the region of detecting liquid samples.

Deciphering the transfer mechanisms for CO2 absorption into binary blended solutions

A thorough understanding of the mechanisms involved in CO2 chemical absorption is crucial for the development of efficient CO2 capture technologies. Due to the insufficient insight into the interaction mechanism of different components in blended solutions, CO2 absorption reactions were often categorized as unidirectional transfer between absorption products. In this study, the CO2 absorption performance of binary blended solutions, including piperazine (PZ)/n-methyldiethanolamine (MDEA), ethanolamine (MEA)/MDEA, ammonia (NH3)/MDEA, PZ/potassium carbonate (K2CO3), and NH3/K2CO3, was investigated using a combination of experimental and computational methods. The CO2 absorption mechanisms of “competitive reaction”, “transfer reaction” and “parallel reaction” in the binary blended solution system were proposed. Kinetic experiments revealed that different blended solutions had varying impacts on the process of CO2 absorption. Among them, PZ/MDEA and MEA/MDEA solutions reduced the absorption rates by an average of 8% and 25%, respectively, compared to PZ or MEA component solutions. NH3/MDEA and PZ/K2CO3 solutions had absorption rates similar to those of single NH3/PZ component solutions. NH3/K2CO3 solutions, on the other hand, exhibited an average increase of 17% in absorption rates compared to NH3 solutions. Quantum mechanical (QM) methods were employed to evaluate of the absorption products and key processes in terms of kinetics and thermodynamics. Quantitative 13C NMR analyses were conducted to further investigate the interactions between components and the pathways of mass transport in blended solutions, which demonstrated proton transfer and CO2/-COO transfer between adsorption products. This study highlights an accurate description of the transfer mechanisms of various blended systems for the enhanced CO2 capture.

Competitive adsorption of gold ion in the presence of Fe(III) species on Mg/Al layered double hydroxides

Abstract In this paper, Mg/Al layered double hydroxide (LDH) was prepared via the co-precipitation method and used as an adsorbent of gold (AuCl4 −) with Fe3+ as the competitor ion in the aqueous solution. We conducted an adsorption test for single (without competitor) and binary (presence competitor) solutions. The adsorbent was characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and Field emission scanning electron microscopy (FE-SEM). The effect of solution acidity indicated that the optimum adsorption of AuCl4 − without competitor was at pH 3. The kinetic study revealed that the adsorbent followed pseudo-second-order with a rate constant (k) of 2.88 x 10−3 and 3.92 x 10−3 g/(mg.min) for the single and binary solutions, respectively. According to the Langmuir isotherm model, the adsorption capacity was 21.74 and 14.29 mg g−1 for single and binary solutions, respectively. The morphological characteristic of the adsorbent showed the layered structure with the hexagonal platelet-type images.

Validation of Gaia DR3 Orbital and Acceleration Solutions with Hierarchical Triples

Using data from Gaia DR3, we construct a sample of 14,791 gravitationally bound wide pairs in which one of the components is an unresolved binary with an astrometric orbital or acceleration solution. These systems are hierarchical triples, with inner binary separations of order 1 au, and outer separations of 100–100,000 au. Leveraging the fact that the inner binary and outer tertiary should have nearly identical parallaxes, we use the sample to calibrate the parallax uncertainties for orbital and acceleration binary solutions. We find that the parallax uncertainties of orbital solutions are typically underestimated by a factor of 1.3 at G > 14, and by a factor of 1.7 at G = 8–14. The true parallax uncertainties are nevertheless a factor of ∼10 smaller than those of the single-star astrometric solutions for the same sources. The parallax uncertainties of acceleration solutions are underestimated by larger factors of 2–3 but still represent a significant improvement compared to the sources’ single-star solutions. We provide tabulated uncertainty inflation factors for astrometric binary solutions and make the catalog of hierarchical triples publicly available.

Exploring the molecular interactions of dorzolamide hydrochloride in aqueous solutions: a comprehensive study using thermophysical techniques and molecular simulations across various temperatures

This research begins with the initial assessment of key physical properties—density ( ρ), speed of sound ( u), and refractive index ( nD ) in binary aqueous solutions of dorzolamide hydrochloride. These properties were measured in solutions with varying molalities, ranging from 0.0 to 0.0276, under standard atmospheric conditions and at temperatures between 300.15 and 320.15 K. From these measurements, we were able to calculate a range of important parameters, including the apparent molar volume ( Vϕ), its limiting values ([Formula: see text]), limiting apparent molar expansivity ([Formula: see text]), Helper’s constant ([Formula: see text]), apparent molar isentropic compression ( κϕ), and its limiting values ([Formula: see text]), specific refraction ( RD), molar refraction ( RM), and hydration number ( nh). These calculated values provided insights into the strong interactions between the solute and solvent in the liquid system. They also shed light on the presence of various molecular interactions, such as inter- and intramolecular hydrogen bonds, dipole–dipole, and dipole-induced-dipole interactions, as well as the ability of the solute to influence the structure of the surrounding water molecules. Additionally, we derived the densities of dorzolamide hydrochloride solutions from molecular dynamics (MD) simulations, which showed a strong correlation with our experimental findings, underscoring the reliability of MD simulations in such studies. In the end, our combined study on dorzolamide hydrochloride in water demonstrates that it shapes structures because it has lower volumetric properties and stronger hydrogen bonds in MD simulations. More alchemical free energy calculations show that there are big changes in solvation energies. This is important for understanding how dorzolamide hydrochloride works in water.