Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is...Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.展开更多
As a common precursor for supercritical CO_(2)(scCO_(2))deposition techniques,solubility data of organometallic complexes in scCO_(2)is crucial for the preparation of nanocomposites.Recently,metal acetylacetonates hav...As a common precursor for supercritical CO_(2)(scCO_(2))deposition techniques,solubility data of organometallic complexes in scCO_(2)is crucial for the preparation of nanocomposites.Recently,metal acetylacetonates have shown great potential for the preparation of single-atom catalytic materials.In this study,the solubilities of iron(Ⅲ)acetylacetonate(Fe(acac)3)and nickel(Ⅱ)acetylacetonate(Ni(acac)2)were measured at the temperature from 313.15 to 333.15 K and in the pressure range of 9.5–25.2 MPa to accumulate new solubility data.Solubility was measured using a static weight loss method.The semi-empirical models proposed by Chrastil and Sung et al.were used to correlate the solubility data of Fe(acac)3 and Ni(acac)2.The equations obtained can be used to predict the solubility of the same system in the experimental range.展开更多
Kaempferol(KA),as one of the flavonoids,has extensive pharmacological properties.However,the poor solubility of KA severely limits its clinical application.In our study,the kaempferol phospholipid complex(KA-PC)has be...Kaempferol(KA),as one of the flavonoids,has extensive pharmacological properties.However,the poor solubility of KA severely limits its clinical application.In our study,the kaempferol phospholipid complex(KA-PC)has been prepared by solvent evaporation for the enhancement of the bioavailability of KA.KA-PC was verified by scanning electron microscope characterization methods.Drug loading,solubility and long-term stability were measured.The characterization results showed that KA-PC was formed through the intermolecular interaction between KA and phospholipids.The solubility of KA-PC in water was 189 times higher than that of KA,and the solubility in n-octanol was also significantly improved.Besides,pharmacodynamic studies showed that KA-PC can significantly reduce the level of serum uric acid in mice without causing renal injury.This study expanded the clinical application of KA by preparing KA-PC.展开更多
The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropan...The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropanol,n-butanol,toluene,dichloromethane,chloroform,tetrachloromethane,1,2-dichloroethane,acetone,ethyl acetate,acetonitrile,N-methylpyrrolidone(NMP),N,Ndimethylformamide dimethyl sulfoxide(DMF),dimethyl sulfoxide(DMSO).The solubility of TCDNB could be increased with increasing temperature in fifteen mono-solvents.TCDNB solubility is in the following order at 298.15 K:NMP>DMF>DMSO>toluene>acetone>ethyl acetate>dichloromethane>1,2-dich loroethane>chloroform>acetonitrile>tetrachloromethane>methanol>ethanol>n-butanol>isopropanol.The KAT-LSER model was used to investigate the solvent effect,which revealed that the hydrogen bond acidity of solvents has a greater effect on TCDNB solubility.The van't Hoff model,the modified Apelblat model,theλh model,and the non-random two liquid(NRTL)model were used to correlate the solubility of TCDNB.The calculated solubility data agreed well with the experimental data,and the modified Apelblat model fit best.Furthermore,the van't Hoff and Gibbs equations were also used to calculate the dissolution thermodynamic properties of TCDNB in various solvents.TCDNB dissolution could be an enthalpy-driven,non-spontaneous,and endothermic process in fifteen mono-solvents.The determination and fitting solubility of TCDNB,as well as the calculation of its thermodynamic properties,would be critical in the purification and crystallization of its preparation process research.展开更多
In this study, an organic electrolyte solution based on zinc acetate/diethylene glycol(ZA/DEG) is introduced for the selective purification of cyclotetramethylene tetranitramine(HMX) high explosive from its identical ...In this study, an organic electrolyte solution based on zinc acetate/diethylene glycol(ZA/DEG) is introduced for the selective purification of cyclotetramethylene tetranitramine(HMX) high explosive from its identical homologue cyclotrimethylene trinitramine(RDX). The dielectric constant of various organic solutions were investigated through Electrochemical Impedance Spectroscopy(EIS) in the range of 1.0 Hz—30 MHz. and some quantum-chemical descriptors of RDX and HMX dissolutions in the ZA cosolvent were analyzed using Density Functional Theory(DFT). The results show dielectric constant and solubility of RDX is higher than that of HMX, and by increasing of ZA concentration in DEG solvent, the values of dielectric constants were enhanced. Furthermore, the presence of ZA cosolvent on the solubility of two explosives was statistically investigated by Central Composite Design(CCD) of experiment, and some solubility parameters including activity coefficient, dissolving enthalpy, and mixing enthalpies were determined. The experimental results indicate that the weight ratio of RDX to HMX solubility in the proposed organic electrolyte changes up to 30 times, which provides a selective and sequential separation method to separate two materials with similar chemical properties with a separation efficiency>98% and HMX purity> 99.8%. The X-Ray Diffraction(XRD) analysis, High-Performance Liquid Chromatography(HPLC), Laser-Induced Breakdown Spectroscopy(LIBS), and Fourier Transform Infrared Spectroscopy(FT-IR) approves the acceptable quality of the separated materials. The proposed method makes the efficient and safe purification of high-quality HMX for application in oil and gas well perforating gun charges, using a nonvolatile and inflammable organic electrolyte.展开更多
The density and viscosity of ferric chloride/trioctylmethylammonium chloride ionic liquid(rFeCl_(3)/[A336]Cl)with different molar ratios(r=0.1-0.8)of FeCl_(3) to[A336]Cl were measured at temperatures from 313.15 to 35...The density and viscosity of ferric chloride/trioctylmethylammonium chloride ionic liquid(rFeCl_(3)/[A336]Cl)with different molar ratios(r=0.1-0.8)of FeCl_(3) to[A336]Cl were measured at temperatures from 313.15 to 358.15 K and atmospheric pressure.The density and viscosity data were fitted by the relevant temperature variation equations,respectively.The variation of density and viscosity with temperature and r was obtained.The solubility of rFeCl_(3)/[A336]Cl to H_2S was measured at temperatures from 318.15 to 348.15 K and pressures from 0 to 150 kPa.The effects of temperature,pressure,and r on the solubility of H_(2)S were discussed.The reaction equilibrium thermodynamic model(RETM)was used to fit the H_(2)S solubility data,and the average relative error was less than 1.3%,indicating that the model can relate the solubility data well.And Henry's constant and chemical reaction equilibrium constant were obtained by the RETM fitting.The relationships of Henry's constant and chemical reaction equilibrium constant with temperature and r were analyzed.展开更多
Direct coal liquefaction(DCL)is an important and effective method of converting coal into high-valueadded chemicals and fuel oil.In DCL,heating the direct coal liquefaction solvent(DCLS)from low to high temperature an...Direct coal liquefaction(DCL)is an important and effective method of converting coal into high-valueadded chemicals and fuel oil.In DCL,heating the direct coal liquefaction solvent(DCLS)from low to high temperature and pre-hydrogenation of the DCLS are critical steps.Therefore,studying the dissolution of hydrogen in DCLS under liquefaction conditions gains importance.However,it is difficult to precisely determine hydrogen solubility only by experiments,especially under the actual DCL conditions.To address this issue,we developed a prediction model of hydrogen solubility in a single solvent based on the machine-learning quantitative structure–property relationship(ML-QSPR)methods.The results showed that the squared correlation coefficient R^(2)=0.92 and root mean square error RMSE=0.095,indicating the model’s good statistical performance.The external validation of the model also reveals excellent accuracy and predictive ability.Molecular polarization(a)is the main factor affecting the dissolution of hydrogen in DCLS.The hydrogen solubility in acyclic alkanes increases with increasing carbon number.Whereas in polycyclic aromatics,it decreases with increasing ring number,and in hydrogenated aromatics,it increases with hydrogenation degree.This work provides a new reference for the selection and proportioning of DCLS,i.e.,a solvent with higher hydrogen solubility can be added to provide active hydrogen for the reaction and thus reduce the hydrogen pressure.Besides,it brings important insight into the theoretical significance and practical value of the DCL.展开更多
The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(C...The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(CUR) via experiment and theoretical calculation. Choline chloride-based DESs with polyols 1,2-propanediol(1,2-PDO), 1,3-propanediol, ethylene glycol, and glycerol as hydrogen bond donors were prepared and used as co-solvents. The CUR aqueous solubility increased with increasing the DESs content at temperature of 303.15-318.15 K, especially in aqueous ChCl/1,2-PDO(mole ratio 1:4) solutions. The positive apparent molar volume values and reduced density gradient analysis confirmed the existence of strong interactions between CUR and solvent. The van der Waals interactions and hydrogen bonding coexisted in DESs monomer retained the stability of DESs structure after introducing CUR. Moreover,the lower interaction energy of DESs…CUR system than that of the counterpart DESs further proved the strong interaction between CUR and DESs. The lowest interaction energy of ChCl/1,2-PDO…CUR system indicated that this system was the most stable and ChCl/1,2-PDO was promising for CUR dissolution.This work provides efficient solvents for utilizing curcumin, contributing to a deep insight into the interactions between DES and CUR at the molecular level, and the role of DESs on enhancing drugs solubility.展开更多
In this work, the solubility data of 9-fluorenone in 11 pure solvents(methanol, ethanol, n-propanol, isopropanol, n-butanol, iso-butanol, acetonitrile, ethyl formate, ethyl acetate, dimethyl sulfoxide, n-hexane)were m...In this work, the solubility data of 9-fluorenone in 11 pure solvents(methanol, ethanol, n-propanol, isopropanol, n-butanol, iso-butanol, acetonitrile, ethyl formate, ethyl acetate, dimethyl sulfoxide, n-hexane)were measured by the gravimetric method from 278.15 K to 318.15 K under atmospheric pressure. The results showed that the solubility of 9-fluorenone in all tested solvents increased with the raised temperature. The solubility data were correlated by the modified Apelblat equation, λh model and NRTL(nonradom two fluid) model. The average relative deviation(ARD) correlated by three thermodynamic models in different solvents was all below 5%, which indicated that the three thermodynamic models fit the solubility data well. Furthermore, the mixing thermodynamic properties of 9-fluorenone in pure solvent systems were calculated via NRTL model. The results indicated the dissolution process of 9-fluorenone is spontaneous and entropically favorable. The solubility and the mixing thermodynamic properties provided in this paper would play an important role in industrial manufacture and follow-up operation of 9-fluorenone.展开更多
Solubility enhancement has been a priority to overcome poor solubility with optoelectronic molecules for solution-processable devices. This study aims to obtain experimental data on the effect of particle sizes on the...Solubility enhancement has been a priority to overcome poor solubility with optoelectronic molecules for solution-processable devices. This study aims to obtain experimental data on the effect of particle sizes on the solubility properties of several typical optoelectronic molecules in organic solvents, including the solubility results of 1,3-bis(9-carbazolyl)benzene(m CP), 1,3,5-tris(1-phenyl-1H-benzimidazol-2-yl)ben zene(TPBi) and 2-(4-tert-butylphenyl)-5-(4-biphenyl)-1,3,4-oxadiazole(PBD) in ethanol and acetonitrile,respectively. Nanoparticles of m CP, TPBi and PBD with sizes from dozens to several hundred nanometers were prepared by solvent antisolvent precipitation method and their solubility were determined by using isothermal saturation method. The saturation solubility of nanoparticles of three kinds of optoelectronic molecules exhibited increase of 12.9%-25.7% in comparison to the same raw materials in the form of microparticles. The experimental evidence indicates that nanonization technology is a feasible way to make optoelectronic molecules dissolve in liquids with enhanced solubility.展开更多
Water in Earth's mantle plays a critical role in both geodynamic and surficial habitability.Water in the upper mantle and transition zone is widely discussed,but less is known about the water in the lower mantle d...Water in Earth's mantle plays a critical role in both geodynamic and surficial habitability.Water in the upper mantle and transition zone is widely discussed,but less is known about the water in the lower mantle despite it constituting over half of Earth's mass.Understanding the water storage in Earth's lower mantle relies on comprehending the water solubility of bridgmanite,which is the most abundant mineral both in the lower mantle and throughout Earth.Nevertheless,due to limited access to the lower mantle,our understanding of water in bridgmanite mainly comes from laboratory experiments and theoretical calculations,and a huge controversy still exists.In this paper,we provide a review of the commonly employed research methods and current findings concerning the solubility of water in bridgmanite.Potential factors,such as pressure,temperature,compositions,etc.,that influence the water solubility of bridgmanite will be discussed,along with insights into future research directions.展开更多
Pharmaceutical particle technology is employed to improve poor aqueous solubility of drug compounds that limits in vivo bioavailability owing to their low dissolution rate in the gastrointestinal fluids following oral...Pharmaceutical particle technology is employed to improve poor aqueous solubility of drug compounds that limits in vivo bioavailability owing to their low dissolution rate in the gastrointestinal fluids following oral administration.The particle technology involves several approaches from the conventional size reduction processes to the newer,novel particle technologies that modify the solubility properties of the drugs and produce solid,powdered form of the drugs that are readily soluble in water and can be easily formulated into various dosage forms.This review highlights the solid particle technologies available for improving solubility,dissolution and bioavailability of drugs with poor aqueous solubility.展开更多
Study of the thermodynamic behaviour of CaCl2-H2O-CO2 systems is important in different scientific areas in the chemical and petroleum engineering fields. For example, a system including salt- H20-CO2 is a common syst...Study of the thermodynamic behaviour of CaCl2-H2O-CO2 systems is important in different scientific areas in the chemical and petroleum engineering fields. For example, a system including salt- H20-CO2 is a common system in CO2 geological storage. During carbonate matrix acidizing, this mixture also appears as the spent acid. Hence, study of the behaviour of this system and the solubility of CO2 in CaCl2 brine in different thermodynamic conditions is critical. In this study, CO2 solubility in 0, 1.90 and 4.80 mol/L CaCl2 solutions at 328.15 to 375.15 K and 68.9 to 206.8 bar were measured. These values are normal for oil reservoirs. A popular thermodynamic model is available in the literature for estimating the CO2 solubility in pure water and NaC1 solutions. In this paper, the available model was modified by experimental work to be applicable for CaCl2 as well. Based on the measured data, the component interaction parameters in the base model were adjusted for a CaCl2-H2O-CO2 system. The developed model could predict CO2 solubility in different conditions with remarkable accuracy, particularly for high concentration solutions and at high pressures. This improvement is up to 65% better than in the base model. This model can be used in Darcy scale models for predicting wormhole propagation during carbonate matrix acidizing.展开更多
Water solubility enhancements of pyrene by both single-surfactant and mixed-surfactant solutions were compared and evaluated. The solubility of pyrene in water was greatly enhanced by each of Triton X-100 (TX100), Tri...Water solubility enhancements of pyrene by both single-surfactant and mixed-surfactant solutions were compared and evaluated. The solubility of pyrene in water was greatly enhanced by each of Triton X-100 (TX100), Triton X-405 (TX405), Brij 35 and SDS, in which the water solubility enhancements increased with increasing surfactant concentrations. The extent of solubility enhancements at surfactant concentrations below. the CMC is the order of TX100 > Brij 35 > TX405 > SDS; the sequence at surfactant concentrations above the CMC is TX100 > Brij 35 > SDS > TX405. Pyrene was solubilized synergistically by anionic-nonionic mixed surfactant solutions, especially at low surfactant concentrations. The synergistic power of the mixed surfactants is SDS-TX405 > SDS-Brij 35 > SDS-TX100. The synergism as noted is attributed to increasing Kmc and/or decreasing the CMC of the mixed surfactant solution. For SDS-TX405 and SDS-Brij 35 mixed surfactant solutions, an increase in Kmc is coupled with a decrease in the CMC; for SDS-TX100, only a decreased in the CMC value is noted. Mixed-surfactant solutions may improve the performance of the surfactant-enhanced remediation (SER) of soils by increasing the bioavailability and biodegradation of non-aqueous-phase organic pollutants and reducing the level of surfactant pollution and remediation expenses.展开更多
Previous studies have shown that porous hydrated calcium silicate (PS) is very effective in decreasing cadmium (Cd) content in brown rice. However, it is unclear whether the PS influences cadmium transformation in...Previous studies have shown that porous hydrated calcium silicate (PS) is very effective in decreasing cadmium (Cd) content in brown rice. However, it is unclear whether the PS influences cadmium transformation in soil. The present study examined the effect of PS on pH, cadmium transformation and cadmium solubility in Andosol and Alluvial soil, and also compared its effects with CaCO3, acidic porous hydrated calcium silicate (APS) and silica gel. Soil cadmium was operationally fractionationed into exchangeable (Exch), bound to carbonates (Carb), bound to iron and manganese oxides (FeMnOx), bound to organic matters (OM) and residual (Res) fraction. Application of PS and CaCO3 at hig rates enhanced soil pH, while APS and silica gel did not obviously change soil pH. PS and CaCO3 also increased the FeMnOx-Cd in Andosol and Carb-Cd in Alluvial soil, thus reducing the Exch-Cd in the tested soils. However, PS was less effective than CaCO3 at the same application rate. Cadmium fractions in the two soils were not changed by the treatments of APS and silica gel. There were no obvious differences in the solubility of cadmium in soils treated with PS, APS, silica gel and CaCO3 except Andosol treated 2.0% CaCO3 at the same pH of soil-CaC12 suspensions. These findings suggested that the decrease of cadmium availability in soil was mainly attributed to the increase of soil pH caused by PS.展开更多
Milling involves the application of mechanical energy to physically break down coarse particles to finer ones and is regarded as a“topedown”approach in the production of fine particles.Fine drug particulates are esp...Milling involves the application of mechanical energy to physically break down coarse particles to finer ones and is regarded as a“topedown”approach in the production of fine particles.Fine drug particulates are especially desired in formulations designed for parenteral,respiratory and transdermal use.Most drugs after crystallization may have to be comminuted and this physical transformation is required to various extents,often to enhance processability or solubility especially for drugs with limited aqueous solubility.The mechanisms by which milling enhances drug dissolution and solubility include alterations in the size,specific surface area and shape of the drug particles as well as millinginduced amorphization and/or structural disordering of the drug crystal(mechanochemical activation).Technology advancements in milling now enable the production of drug micro-and nano-particles on a commercial scale with relative ease.This review will provide a background on milling followed by the introduction of common milling techniques employed for the micronization and nanonization of drugs.Salient information contained in the cited examples are further extracted and summarized for ease of reference by researchers keen on employing these techniques for drug solubility and bioavailability enhancement.展开更多
Balance solubility products and enthalpy of for- mation for NbC0.75, NbC0.85, NbC0.88, NbC and NbN in oriented silicon steels were calculated and compared quali- tatively. Meanwhile, the mixing enthalpies of these fiv...Balance solubility products and enthalpy of for- mation for NbC0.75, NbC0.85, NbC0.88, NbC and NbN in oriented silicon steels were calculated and compared quali- tatively. Meanwhile, the mixing enthalpies of these five Nb compounds were calculated based on Miedema Model. The results show that the solubility products of Nb compounds in ferrite and austenite meet the following relationship, NbC0.75 〉 NbC0.85 〉 NbC0.88 〉 NbC 〉 NbN and NbN has the minimum enthalpy of formation. It indicates that NbN easily precipitate out, but it is more difficult for NbC0.75.展开更多
The performance of four formulated solvents(labeled as UDS-I, UDS-II, UDS-III, and UDS-IV) for removing methyl mercaptan from liquefied petroleum gas was predicted based on a two-dimensional solubility parameter theor...The performance of four formulated solvents(labeled as UDS-I, UDS-II, UDS-III, and UDS-IV) for removing methyl mercaptan from liquefied petroleum gas was predicted based on a two-dimensional solubility parameter theory. The calculation results show that UDS-IV has the closest solubility parameter to that of methyl mercaptan as compared with other tested solvents, indicating the strongest affinity and the highest solubility for methyl mercaptan. The industrial tests at a plant for desulfurization of LPG produced from the delayed coker have shown that the UDS solvents have the excellent performance for removal of organosulfur compounds(mainly methyl mercaptan). Although the sulfur loading dramatically increases, the total sulfur content of LPG treated with UDS-IV can be reduced by about 50% in comparison with N-methyl diethanolamine. In addition, UDS-IV has superior regeneration performance and selectivity for sulfur compounds over hydrocarbons. The industrial test and the solubility parameter calculation results are in good agreement with each other.展开更多
A cocrystal of diosgenin with piperazine in 2:1 stoichiometry was successfully synthesized.The solid form was prepared by liquid assisted grinding,slurry and crystallization methods.The cocrystal was characterized by ...A cocrystal of diosgenin with piperazine in 2:1 stoichiometry was successfully synthesized.The solid form was prepared by liquid assisted grinding,slurry and crystallization methods.The cocrystal was characterized by powder X-ray diffraction,differential scanning calorimetry,thermogravimetric analysis,Fourier transform infrared spectroscopy,and structure determined by single crystal X-ray diffraction,the hydrogen bonds formed into fish bone structure along the[010]direction and all the molecules packed into 3D layer structure along a axis.After formation of cocrystal,the solubility of diosgenin was improved,and the solubility value in 0.2%SDS solution was approximately 1.5 times as large as that of the parent material.展开更多
The objectives of the study were to investigate the effects of β-cyclodextrin(βCD) and hydroxypropyl-β-cyclodextrin(HPβCD) on the solubility and dissolution rate of norfloxacin prepared using three different metho...The objectives of the study were to investigate the effects of β-cyclodextrin(βCD) and hydroxypropyl-β-cyclodextrin(HPβCD) on the solubility and dissolution rate of norfloxacin prepared using three different methods, at drug to cyclodextrin weight ratios of 1:1, 1:2, 1:4 and 1:8. All the methods increased the solubility and dissolution rate of norfloxacin via inclusion complexation with βCD and HPβCD. Norfloxacin was converted from crystalline to amorphous form through inclusion complexation. Solvent evaporation method was the most effective method in terms of norfloxacin solubilisation, while inclusion complex of HPβCD has higher solubility than βCD complex when prepared using the same procedure.展开更多
基金supported by the National Natural Science Foundation of China(No.21776264).
文摘Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.
基金financial support from the National Key Research and Development Program of China(2020YFA0710202)the National Natural Science Foundation of China(21978043,U1662130)+1 种基金Inner Mongolia University of Technology Scientific Research Initial Funding(DC2300001240)Talent Introduction Support Project of Inner Mongolia(DC2300001426).
文摘As a common precursor for supercritical CO_(2)(scCO_(2))deposition techniques,solubility data of organometallic complexes in scCO_(2)is crucial for the preparation of nanocomposites.Recently,metal acetylacetonates have shown great potential for the preparation of single-atom catalytic materials.In this study,the solubilities of iron(Ⅲ)acetylacetonate(Fe(acac)3)and nickel(Ⅱ)acetylacetonate(Ni(acac)2)were measured at the temperature from 313.15 to 333.15 K and in the pressure range of 9.5–25.2 MPa to accumulate new solubility data.Solubility was measured using a static weight loss method.The semi-empirical models proposed by Chrastil and Sung et al.were used to correlate the solubility data of Fe(acac)3 and Ni(acac)2.The equations obtained can be used to predict the solubility of the same system in the experimental range.
基金funded by Young and Middle Aged Teachers’Career Development Support Project of Shenyang Pharmaceutical University(ZQN2019005).
文摘Kaempferol(KA),as one of the flavonoids,has extensive pharmacological properties.However,the poor solubility of KA severely limits its clinical application.In our study,the kaempferol phospholipid complex(KA-PC)has been prepared by solvent evaporation for the enhancement of the bioavailability of KA.KA-PC was verified by scanning electron microscope characterization methods.Drug loading,solubility and long-term stability were measured.The characterization results showed that KA-PC was formed through the intermolecular interaction between KA and phospholipids.The solubility of KA-PC in water was 189 times higher than that of KA,and the solubility in n-octanol was also significantly improved.Besides,pharmacodynamic studies showed that KA-PC can significantly reduce the level of serum uric acid in mice without causing renal injury.This study expanded the clinical application of KA by preparing KA-PC.
文摘The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropanol,n-butanol,toluene,dichloromethane,chloroform,tetrachloromethane,1,2-dichloroethane,acetone,ethyl acetate,acetonitrile,N-methylpyrrolidone(NMP),N,Ndimethylformamide dimethyl sulfoxide(DMF),dimethyl sulfoxide(DMSO).The solubility of TCDNB could be increased with increasing temperature in fifteen mono-solvents.TCDNB solubility is in the following order at 298.15 K:NMP>DMF>DMSO>toluene>acetone>ethyl acetate>dichloromethane>1,2-dich loroethane>chloroform>acetonitrile>tetrachloromethane>methanol>ethanol>n-butanol>isopropanol.The KAT-LSER model was used to investigate the solvent effect,which revealed that the hydrogen bond acidity of solvents has a greater effect on TCDNB solubility.The van't Hoff model,the modified Apelblat model,theλh model,and the non-random two liquid(NRTL)model were used to correlate the solubility of TCDNB.The calculated solubility data agreed well with the experimental data,and the modified Apelblat model fit best.Furthermore,the van't Hoff and Gibbs equations were also used to calculate the dissolution thermodynamic properties of TCDNB in various solvents.TCDNB dissolution could be an enthalpy-driven,non-spontaneous,and endothermic process in fifteen mono-solvents.The determination and fitting solubility of TCDNB,as well as the calculation of its thermodynamic properties,would be critical in the purification and crystallization of its preparation process research.
基金financial support of this work by Malek-ashtar University of Technology (I.R. Iran)。
文摘In this study, an organic electrolyte solution based on zinc acetate/diethylene glycol(ZA/DEG) is introduced for the selective purification of cyclotetramethylene tetranitramine(HMX) high explosive from its identical homologue cyclotrimethylene trinitramine(RDX). The dielectric constant of various organic solutions were investigated through Electrochemical Impedance Spectroscopy(EIS) in the range of 1.0 Hz—30 MHz. and some quantum-chemical descriptors of RDX and HMX dissolutions in the ZA cosolvent were analyzed using Density Functional Theory(DFT). The results show dielectric constant and solubility of RDX is higher than that of HMX, and by increasing of ZA concentration in DEG solvent, the values of dielectric constants were enhanced. Furthermore, the presence of ZA cosolvent on the solubility of two explosives was statistically investigated by Central Composite Design(CCD) of experiment, and some solubility parameters including activity coefficient, dissolving enthalpy, and mixing enthalpies were determined. The experimental results indicate that the weight ratio of RDX to HMX solubility in the proposed organic electrolyte changes up to 30 times, which provides a selective and sequential separation method to separate two materials with similar chemical properties with a separation efficiency>98% and HMX purity> 99.8%. The X-Ray Diffraction(XRD) analysis, High-Performance Liquid Chromatography(HPLC), Laser-Induced Breakdown Spectroscopy(LIBS), and Fourier Transform Infrared Spectroscopy(FT-IR) approves the acceptable quality of the separated materials. The proposed method makes the efficient and safe purification of high-quality HMX for application in oil and gas well perforating gun charges, using a nonvolatile and inflammable organic electrolyte.
基金Financial support from the National Natural Science Foundation of China(21775081)Shandong Province Natural Science Foundation(ZR2020MB145)。
文摘The density and viscosity of ferric chloride/trioctylmethylammonium chloride ionic liquid(rFeCl_(3)/[A336]Cl)with different molar ratios(r=0.1-0.8)of FeCl_(3) to[A336]Cl were measured at temperatures from 313.15 to 358.15 K and atmospheric pressure.The density and viscosity data were fitted by the relevant temperature variation equations,respectively.The variation of density and viscosity with temperature and r was obtained.The solubility of rFeCl_(3)/[A336]Cl to H_2S was measured at temperatures from 318.15 to 348.15 K and pressures from 0 to 150 kPa.The effects of temperature,pressure,and r on the solubility of H_(2)S were discussed.The reaction equilibrium thermodynamic model(RETM)was used to fit the H_(2)S solubility data,and the average relative error was less than 1.3%,indicating that the model can relate the solubility data well.And Henry's constant and chemical reaction equilibrium constant were obtained by the RETM fitting.The relationships of Henry's constant and chemical reaction equilibrium constant with temperature and r were analyzed.
基金the financial support from the National Key Research and Development Program of China(2022YFB4101302-01)the National Natural Science Foundation of China(22178243)the science and technology innovation project of China Shenhua Coal to Liquid and Chemical Company Limited(MZYHG-22-02).
文摘Direct coal liquefaction(DCL)is an important and effective method of converting coal into high-valueadded chemicals and fuel oil.In DCL,heating the direct coal liquefaction solvent(DCLS)from low to high temperature and pre-hydrogenation of the DCLS are critical steps.Therefore,studying the dissolution of hydrogen in DCLS under liquefaction conditions gains importance.However,it is difficult to precisely determine hydrogen solubility only by experiments,especially under the actual DCL conditions.To address this issue,we developed a prediction model of hydrogen solubility in a single solvent based on the machine-learning quantitative structure–property relationship(ML-QSPR)methods.The results showed that the squared correlation coefficient R^(2)=0.92 and root mean square error RMSE=0.095,indicating the model’s good statistical performance.The external validation of the model also reveals excellent accuracy and predictive ability.Molecular polarization(a)is the main factor affecting the dissolution of hydrogen in DCLS.The hydrogen solubility in acyclic alkanes increases with increasing carbon number.Whereas in polycyclic aromatics,it decreases with increasing ring number,and in hydrogenated aromatics,it increases with hydrogenation degree.This work provides a new reference for the selection and proportioning of DCLS,i.e.,a solvent with higher hydrogen solubility can be added to provide active hydrogen for the reaction and thus reduce the hydrogen pressure.Besides,it brings important insight into the theoretical significance and practical value of the DCL.
基金financially supported by the National Natural Science Foundation of China (21905069, U21A20307, 22208073)the Shenzhen Science and Technology Innovation Committee (ZDSYS20190902093220279, KQTD20170809110344233, GXWD20201230155427003-20200821181245001, GXWD20201230155427003-202008211 81809001, ZX20200151)the Department of Science and Technology of Guangdong Province (2020A1515110879)。
文摘The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(CUR) via experiment and theoretical calculation. Choline chloride-based DESs with polyols 1,2-propanediol(1,2-PDO), 1,3-propanediol, ethylene glycol, and glycerol as hydrogen bond donors were prepared and used as co-solvents. The CUR aqueous solubility increased with increasing the DESs content at temperature of 303.15-318.15 K, especially in aqueous ChCl/1,2-PDO(mole ratio 1:4) solutions. The positive apparent molar volume values and reduced density gradient analysis confirmed the existence of strong interactions between CUR and solvent. The van der Waals interactions and hydrogen bonding coexisted in DESs monomer retained the stability of DESs structure after introducing CUR. Moreover,the lower interaction energy of DESs…CUR system than that of the counterpart DESs further proved the strong interaction between CUR and DESs. The lowest interaction energy of ChCl/1,2-PDO…CUR system indicated that this system was the most stable and ChCl/1,2-PDO was promising for CUR dissolution.This work provides efficient solvents for utilizing curcumin, contributing to a deep insight into the interactions between DES and CUR at the molecular level, and the role of DESs on enhancing drugs solubility.
基金supported by Tianjin Municipal Natural Science Foundation (21JCYBJC00600)。
文摘In this work, the solubility data of 9-fluorenone in 11 pure solvents(methanol, ethanol, n-propanol, isopropanol, n-butanol, iso-butanol, acetonitrile, ethyl formate, ethyl acetate, dimethyl sulfoxide, n-hexane)were measured by the gravimetric method from 278.15 K to 318.15 K under atmospheric pressure. The results showed that the solubility of 9-fluorenone in all tested solvents increased with the raised temperature. The solubility data were correlated by the modified Apelblat equation, λh model and NRTL(nonradom two fluid) model. The average relative deviation(ARD) correlated by three thermodynamic models in different solvents was all below 5%, which indicated that the three thermodynamic models fit the solubility data well. Furthermore, the mixing thermodynamic properties of 9-fluorenone in pure solvent systems were calculated via NRTL model. The results indicated the dissolution process of 9-fluorenone is spontaneous and entropically favorable. The solubility and the mixing thermodynamic properties provided in this paper would play an important role in industrial manufacture and follow-up operation of 9-fluorenone.
基金financial support from National Natural Science Foundation of China (22288102)the Fundamental Research Funds for the Central Universities of China (buctrc202016)。
文摘Solubility enhancement has been a priority to overcome poor solubility with optoelectronic molecules for solution-processable devices. This study aims to obtain experimental data on the effect of particle sizes on the solubility properties of several typical optoelectronic molecules in organic solvents, including the solubility results of 1,3-bis(9-carbazolyl)benzene(m CP), 1,3,5-tris(1-phenyl-1H-benzimidazol-2-yl)ben zene(TPBi) and 2-(4-tert-butylphenyl)-5-(4-biphenyl)-1,3,4-oxadiazole(PBD) in ethanol and acetonitrile,respectively. Nanoparticles of m CP, TPBi and PBD with sizes from dozens to several hundred nanometers were prepared by solvent antisolvent precipitation method and their solubility were determined by using isothermal saturation method. The saturation solubility of nanoparticles of three kinds of optoelectronic molecules exhibited increase of 12.9%-25.7% in comparison to the same raw materials in the form of microparticles. The experimental evidence indicates that nanonization technology is a feasible way to make optoelectronic molecules dissolve in liquids with enhanced solubility.
基金National Science Fund for Distinguished Young Scholars(Grant No.42225302)to Yuan Li。
文摘Water in Earth's mantle plays a critical role in both geodynamic and surficial habitability.Water in the upper mantle and transition zone is widely discussed,but less is known about the water in the lower mantle despite it constituting over half of Earth's mass.Understanding the water storage in Earth's lower mantle relies on comprehending the water solubility of bridgmanite,which is the most abundant mineral both in the lower mantle and throughout Earth.Nevertheless,due to limited access to the lower mantle,our understanding of water in bridgmanite mainly comes from laboratory experiments and theoretical calculations,and a huge controversy still exists.In this paper,we provide a review of the commonly employed research methods and current findings concerning the solubility of water in bridgmanite.Potential factors,such as pressure,temperature,compositions,etc.,that influence the water solubility of bridgmanite will be discussed,along with insights into future research directions.
基金This research was supported by Basic Science Research Program through the National Research Foundation of Korea(NRF)funded by the Ministry of Education,Science and Technology(2012-0001499).
文摘Pharmaceutical particle technology is employed to improve poor aqueous solubility of drug compounds that limits in vivo bioavailability owing to their low dissolution rate in the gastrointestinal fluids following oral administration.The particle technology involves several approaches from the conventional size reduction processes to the newer,novel particle technologies that modify the solubility properties of the drugs and produce solid,powdered form of the drugs that are readily soluble in water and can be easily formulated into various dosage forms.This review highlights the solid particle technologies available for improving solubility,dissolution and bioavailability of drugs with poor aqueous solubility.
文摘Study of the thermodynamic behaviour of CaCl2-H2O-CO2 systems is important in different scientific areas in the chemical and petroleum engineering fields. For example, a system including salt- H20-CO2 is a common system in CO2 geological storage. During carbonate matrix acidizing, this mixture also appears as the spent acid. Hence, study of the behaviour of this system and the solubility of CO2 in CaCl2 brine in different thermodynamic conditions is critical. In this study, CO2 solubility in 0, 1.90 and 4.80 mol/L CaCl2 solutions at 328.15 to 375.15 K and 68.9 to 206.8 bar were measured. These values are normal for oil reservoirs. A popular thermodynamic model is available in the literature for estimating the CO2 solubility in pure water and NaC1 solutions. In this paper, the available model was modified by experimental work to be applicable for CaCl2 as well. Based on the measured data, the component interaction parameters in the base model were adjusted for a CaCl2-H2O-CO2 system. The developed model could predict CO2 solubility in different conditions with remarkable accuracy, particularly for high concentration solutions and at high pressures. This improvement is up to 65% better than in the base model. This model can be used in Darcy scale models for predicting wormhole propagation during carbonate matrix acidizing.
文摘Water solubility enhancements of pyrene by both single-surfactant and mixed-surfactant solutions were compared and evaluated. The solubility of pyrene in water was greatly enhanced by each of Triton X-100 (TX100), Triton X-405 (TX405), Brij 35 and SDS, in which the water solubility enhancements increased with increasing surfactant concentrations. The extent of solubility enhancements at surfactant concentrations below. the CMC is the order of TX100 > Brij 35 > TX405 > SDS; the sequence at surfactant concentrations above the CMC is TX100 > Brij 35 > SDS > TX405. Pyrene was solubilized synergistically by anionic-nonionic mixed surfactant solutions, especially at low surfactant concentrations. The synergistic power of the mixed surfactants is SDS-TX405 > SDS-Brij 35 > SDS-TX100. The synergism as noted is attributed to increasing Kmc and/or decreasing the CMC of the mixed surfactant solution. For SDS-TX405 and SDS-Brij 35 mixed surfactant solutions, an increase in Kmc is coupled with a decrease in the CMC; for SDS-TX100, only a decreased in the CMC value is noted. Mixed-surfactant solutions may improve the performance of the surfactant-enhanced remediation (SER) of soils by increasing the bioavailability and biodegradation of non-aqueous-phase organic pollutants and reducing the level of surfactant pollution and remediation expenses.
基金Project supported by the Grant-in-Aid for Scientific Research from Ministry of Education, Science, Sport, and Technology of Japan (No.13876015).
文摘Previous studies have shown that porous hydrated calcium silicate (PS) is very effective in decreasing cadmium (Cd) content in brown rice. However, it is unclear whether the PS influences cadmium transformation in soil. The present study examined the effect of PS on pH, cadmium transformation and cadmium solubility in Andosol and Alluvial soil, and also compared its effects with CaCO3, acidic porous hydrated calcium silicate (APS) and silica gel. Soil cadmium was operationally fractionationed into exchangeable (Exch), bound to carbonates (Carb), bound to iron and manganese oxides (FeMnOx), bound to organic matters (OM) and residual (Res) fraction. Application of PS and CaCO3 at hig rates enhanced soil pH, while APS and silica gel did not obviously change soil pH. PS and CaCO3 also increased the FeMnOx-Cd in Andosol and Carb-Cd in Alluvial soil, thus reducing the Exch-Cd in the tested soils. However, PS was less effective than CaCO3 at the same application rate. Cadmium fractions in the two soils were not changed by the treatments of APS and silica gel. There were no obvious differences in the solubility of cadmium in soils treated with PS, APS, silica gel and CaCO3 except Andosol treated 2.0% CaCO3 at the same pH of soil-CaC12 suspensions. These findings suggested that the decrease of cadmium availability in soil was mainly attributed to the increase of soil pH caused by PS.
文摘Milling involves the application of mechanical energy to physically break down coarse particles to finer ones and is regarded as a“topedown”approach in the production of fine particles.Fine drug particulates are especially desired in formulations designed for parenteral,respiratory and transdermal use.Most drugs after crystallization may have to be comminuted and this physical transformation is required to various extents,often to enhance processability or solubility especially for drugs with limited aqueous solubility.The mechanisms by which milling enhances drug dissolution and solubility include alterations in the size,specific surface area and shape of the drug particles as well as millinginduced amorphization and/or structural disordering of the drug crystal(mechanochemical activation).Technology advancements in milling now enable the production of drug micro-and nano-particles on a commercial scale with relative ease.This review will provide a background on milling followed by the introduction of common milling techniques employed for the micronization and nanonization of drugs.Salient information contained in the cited examples are further extracted and summarized for ease of reference by researchers keen on employing these techniques for drug solubility and bioavailability enhancement.
基金financially supported by the National Natural Science Foundation of China (Nos. 51274083 and 51074062)
文摘Balance solubility products and enthalpy of for- mation for NbC0.75, NbC0.85, NbC0.88, NbC and NbN in oriented silicon steels were calculated and compared quali- tatively. Meanwhile, the mixing enthalpies of these five Nb compounds were calculated based on Miedema Model. The results show that the solubility products of Nb compounds in ferrite and austenite meet the following relationship, NbC0.75 〉 NbC0.85 〉 NbC0.88 〉 NbC 〉 NbN and NbN has the minimum enthalpy of formation. It indicates that NbN easily precipitate out, but it is more difficult for NbC0.75.
基金the financial support from the National Key Science and Technology Project of China (2011ZX05017-005)
文摘The performance of four formulated solvents(labeled as UDS-I, UDS-II, UDS-III, and UDS-IV) for removing methyl mercaptan from liquefied petroleum gas was predicted based on a two-dimensional solubility parameter theory. The calculation results show that UDS-IV has the closest solubility parameter to that of methyl mercaptan as compared with other tested solvents, indicating the strongest affinity and the highest solubility for methyl mercaptan. The industrial tests at a plant for desulfurization of LPG produced from the delayed coker have shown that the UDS solvents have the excellent performance for removal of organosulfur compounds(mainly methyl mercaptan). Although the sulfur loading dramatically increases, the total sulfur content of LPG treated with UDS-IV can be reduced by about 50% in comparison with N-methyl diethanolamine. In addition, UDS-IV has superior regeneration performance and selectivity for sulfur compounds over hydrocarbons. The industrial test and the solubility parameter calculation results are in good agreement with each other.
基金support by National Key research and development Program of China(Grant No.2016YFC1000900)CAMS Innovation Found for Medical Sciences(Grant No.2017-I2M-1-010)+1 种基金Construction and application of technology integration system for efficient identification of natural/effective active small molecules(Grant No.2018ZX09711001-001)National Science and Technology Major Project of China(Grant No.2018ZX09711001-010).
文摘A cocrystal of diosgenin with piperazine in 2:1 stoichiometry was successfully synthesized.The solid form was prepared by liquid assisted grinding,slurry and crystallization methods.The cocrystal was characterized by powder X-ray diffraction,differential scanning calorimetry,thermogravimetric analysis,Fourier transform infrared spectroscopy,and structure determined by single crystal X-ray diffraction,the hydrogen bonds formed into fish bone structure along the[010]direction and all the molecules packed into 3D layer structure along a axis.After formation of cocrystal,the solubility of diosgenin was improved,and the solubility value in 0.2%SDS solution was approximately 1.5 times as large as that of the parent material.
文摘The objectives of the study were to investigate the effects of β-cyclodextrin(βCD) and hydroxypropyl-β-cyclodextrin(HPβCD) on the solubility and dissolution rate of norfloxacin prepared using three different methods, at drug to cyclodextrin weight ratios of 1:1, 1:2, 1:4 and 1:8. All the methods increased the solubility and dissolution rate of norfloxacin via inclusion complexation with βCD and HPβCD. Norfloxacin was converted from crystalline to amorphous form through inclusion complexation. Solvent evaporation method was the most effective method in terms of norfloxacin solubilisation, while inclusion complex of HPβCD has higher solubility than βCD complex when prepared using the same procedure.