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
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
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
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
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
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 aim of this work was to develop, optimize and characterize a silymarin-laden polyvinylpyrrolidone(PVP)-polyethylene glycol(PEG) polymeric composite to resolve low aqueous solubility and dissolution rate problem of...The aim of this work was to develop, optimize and characterize a silymarin-laden polyvinylpyrrolidone(PVP)-polyethylene glycol(PEG) polymeric composite to resolve low aqueous solubility and dissolution rate problem of the drug. A number of silymarin-laden polymeric formulations were fabricated with different quantities of PVP K-30 and PEG 6000 by the solvent-evaporation method. The effect of PVP K-30 and PEG 6000 on the aqueous solubility and dissolution rate was investigated. The optimized formulation and its constituents were characterized using powder X-ray diffraction(PXRD), differential scanning calorimetry(DSC), scanning electron microscopy(SEM) and Fourier transform infrared spectroscopy(FTIR) techniques. Both the PEG 6000 and PVP K-30 positively affected the aqueous solubility and dissolution rate of the drug. In particular, a formulation consisting of silymarin, PVP K-30 and PEG 6000(0.25/1.5/1.5, w/w/w) furnished the highest solubility(24.3972.95 mg/mL) and an excellent dissolution profile( $100% in 40 min). The solubility enhancement with this formulation was $ 1150-fold as compared to plain silymarin powder. Moreover, all the constituents existed in the amorphous state in this silymarin-laden PVP-PEG polymeric composite. Accordingly, this formulation might be a promising tool to administer silymarin with an enhanced effect via the oral route.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
Elementary osmotic pump(EOP)is a unique extended release(ER)drug delivery system based on the principle of osmosis.It has the ability to minimize the amount of the drug,accumulation and fluctuation in drug level durin...Elementary osmotic pump(EOP)is a unique extended release(ER)drug delivery system based on the principle of osmosis.It has the ability to minimize the amount of the drug,accumulation and fluctuation in drug level during chronic uses.Carbamazepine(CBZ),a poorly water-soluble antiepileptic drug,has serious side effects on overdoses and chronic uses.The aim of the present study was to design a new EOP tablet of CBZ containing a solubility enhancers and swellable polymer to reduce its side effects and enhance the patient compliance.Firstly,a combination of solubilizing carriers was selected to improve the dissolution of the slightly soluble drug.Then,designing the new EOP tablet and investigating the effect of different variables of core and coat formulations on drug release behavior by single parameter optimization and by Taguchi orthogonal design with analysis of variance(ANOVA),respectively.The results showed that CBZ solubility was successfully enhanced by a minimum amount of combined polyvinyl pyrrolidone(PVP K30)and sodium lauryl sulfate(SLS).The plasticizer amount and molecular weight(MW)together with the osmotic agent amount directly affect the release rate whereas the swellable polymer amount and viscosity together with the semi-permeable membrane(SPM)thickness inversely influence the release rate.In addition,the tendency of following zero order kinetics was mainly affected by the coat components rather than those of the core.Further,orifice size does not have any significant effect on the release behavior within the range of 0.1 mm to 0.8 mm.In this study we report the successful formulation of CBZ-EOP tablets,which were similar to the marketed product Tegretol CR 200 and able to satisfy the USP criterion limits and to deliver about 80%of CBZ at a rate of approximately zero order for up to 12 h.展开更多
The solubilities of fluorene in Exxsol D30, Exxsol D40, and crude dimethyl ethylbenzene(DME) from 299.25 to 356.85 K were investigated using the gas chromatography(GC) observation technique. Solubility curves were obt...The solubilities of fluorene in Exxsol D30, Exxsol D40, and crude dimethyl ethylbenzene(DME) from 299.25 to 356.85 K were investigated using the gas chromatography(GC) observation technique. Solubility curves were obtained based on the results and correlated with the modified Apelblat and λh equations to provide a valid model to predict the dissolution thermodynamic properties of fluorene at different temperatures, which is important in separating fluorene by crystallization.展开更多
A series of coesite,coexisting with or without a liquid phase,was synthesized in the nominal system SiO2-H2O at800-1450℃and 5 GPa.Micro-Raman spectroscopy was used to identity the crystalline phase,electron microprob...A series of coesite,coexisting with or without a liquid phase,was synthesized in the nominal system SiO2-H2O at800-1450℃and 5 GPa.Micro-Raman spectroscopy was used to identity the crystalline phase,electron microprobe and LA-ICP-MS were employed to quantity some major and trace elements,and unpolarized FTIR spectroscopy was applied to probe the different types of hydrogen defects,explore water-incorporation mechanisms and quantify water contents.Trace amounts of A1 and B were detected in the coesite.Combining our results with the results in the literatures,we have found no positive correlation between the Al contents and the"Al"-based hydrogen concentrations,suggesting that previously proposed hydrogen-incorporation mechanism H^++Al^3+■Si^4+does not function in coesite.In contrast,we have confirmed the positive correlation between the B contents and the B-based hydrogen concentrations.The hydrogen-incorporation mechanism H^++B3^+■Si^4+readily takes place in coesite at different P-T conditions,and significantly increases the water content at both liquid-saturated and liquid-undersaturated conditions.For the SiO2-H2O system,we have found that type-Ⅰhydrogarnet substitution plays a dictating role in incorporating water into coesite at liquid-saturated condition,type-II hydrogarnet substitution contributes significantly at nearly dry condition,and both operate at conditions in between.The water solubility of coesite,as dictated by the type-Ⅰhydrogarnet substitution,positively correlates with both P and T,cH2O=-105(30)+5.2(32)×P+0.112(26)×T,with cH2O in wt ppm,P in GPa and T in℃.Due to its low water solubility and small fraction in subducted slabs,coesite may contribute insignificantly to the vertical water transport in subduction zones.Furthermore,the water solubility of any coesite in exhuming ultra-high pressure metamorphic rocks should be virtually zero as coesite becomes metastable.With an adequately fast waterdiffusion rate,this metastable coesite should be completely dry,which may have been the key factor to the partial preservation of most natural Coe.As a byproduct,a new IR experimental protocol for accurate water determination in optically anisotropic nominally anhydrous minerals has been found.Aided with the empirical method of Paterson(1982)it employs multiple unpolarized IR spectra,collected from randomly-orientated mineral grains,to approximate both total integrated absorbance and total integrated molar absorption coefficient.Its success relies on a high-level orientation randomness in the IR analyses.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.
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 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 aim of this work was to develop, optimize and characterize a silymarin-laden polyvinylpyrrolidone(PVP)-polyethylene glycol(PEG) polymeric composite to resolve low aqueous solubility and dissolution rate problem of the drug. A number of silymarin-laden polymeric formulations were fabricated with different quantities of PVP K-30 and PEG 6000 by the solvent-evaporation method. The effect of PVP K-30 and PEG 6000 on the aqueous solubility and dissolution rate was investigated. The optimized formulation and its constituents were characterized using powder X-ray diffraction(PXRD), differential scanning calorimetry(DSC), scanning electron microscopy(SEM) and Fourier transform infrared spectroscopy(FTIR) techniques. Both the PEG 6000 and PVP K-30 positively affected the aqueous solubility and dissolution rate of the drug. In particular, a formulation consisting of silymarin, PVP K-30 and PEG 6000(0.25/1.5/1.5, w/w/w) furnished the highest solubility(24.3972.95 mg/mL) and an excellent dissolution profile( $100% in 40 min). The solubility enhancement with this formulation was $ 1150-fold as compared to plain silymarin powder. Moreover, all the constituents existed in the amorphous state in this silymarin-laden PVP-PEG polymeric composite. Accordingly, this formulation might be a promising tool to administer silymarin with an enhanced effect via the oral route.
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.
基金This work was financially supported by the major project of the National Science and Technology of China for new drugs development(2009ZX09310-004).
文摘Elementary osmotic pump(EOP)is a unique extended release(ER)drug delivery system based on the principle of osmosis.It has the ability to minimize the amount of the drug,accumulation and fluctuation in drug level during chronic uses.Carbamazepine(CBZ),a poorly water-soluble antiepileptic drug,has serious side effects on overdoses and chronic uses.The aim of the present study was to design a new EOP tablet of CBZ containing a solubility enhancers and swellable polymer to reduce its side effects and enhance the patient compliance.Firstly,a combination of solubilizing carriers was selected to improve the dissolution of the slightly soluble drug.Then,designing the new EOP tablet and investigating the effect of different variables of core and coat formulations on drug release behavior by single parameter optimization and by Taguchi orthogonal design with analysis of variance(ANOVA),respectively.The results showed that CBZ solubility was successfully enhanced by a minimum amount of combined polyvinyl pyrrolidone(PVP K30)and sodium lauryl sulfate(SLS).The plasticizer amount and molecular weight(MW)together with the osmotic agent amount directly affect the release rate whereas the swellable polymer amount and viscosity together with the semi-permeable membrane(SPM)thickness inversely influence the release rate.In addition,the tendency of following zero order kinetics was mainly affected by the coat components rather than those of the core.Further,orifice size does not have any significant effect on the release behavior within the range of 0.1 mm to 0.8 mm.In this study we report the successful formulation of CBZ-EOP tablets,which were similar to the marketed product Tegretol CR 200 and able to satisfy the USP criterion limits and to deliver about 80%of CBZ at a rate of approximately zero order for up to 12 h.
文摘The solubilities of fluorene in Exxsol D30, Exxsol D40, and crude dimethyl ethylbenzene(DME) from 299.25 to 356.85 K were investigated using the gas chromatography(GC) observation technique. Solubility curves were obtained based on the results and correlated with the modified Apelblat and λh equations to provide a valid model to predict the dissolution thermodynamic properties of fluorene at different temperatures, which is important in separating fluorene by crystallization.
基金financially supported by the DREAM project of MOST,China(Grant No.2016YFC0600408)the Strategic Priority Research Program(B)of Chinese Academy of Sciences(Grant No.XDB18000000)the Program of the National Mineral Rock and Fossil Specimens Resource Center from MOST,China。
文摘A series of coesite,coexisting with or without a liquid phase,was synthesized in the nominal system SiO2-H2O at800-1450℃and 5 GPa.Micro-Raman spectroscopy was used to identity the crystalline phase,electron microprobe and LA-ICP-MS were employed to quantity some major and trace elements,and unpolarized FTIR spectroscopy was applied to probe the different types of hydrogen defects,explore water-incorporation mechanisms and quantify water contents.Trace amounts of A1 and B were detected in the coesite.Combining our results with the results in the literatures,we have found no positive correlation between the Al contents and the"Al"-based hydrogen concentrations,suggesting that previously proposed hydrogen-incorporation mechanism H^++Al^3+■Si^4+does not function in coesite.In contrast,we have confirmed the positive correlation between the B contents and the B-based hydrogen concentrations.The hydrogen-incorporation mechanism H^++B3^+■Si^4+readily takes place in coesite at different P-T conditions,and significantly increases the water content at both liquid-saturated and liquid-undersaturated conditions.For the SiO2-H2O system,we have found that type-Ⅰhydrogarnet substitution plays a dictating role in incorporating water into coesite at liquid-saturated condition,type-II hydrogarnet substitution contributes significantly at nearly dry condition,and both operate at conditions in between.The water solubility of coesite,as dictated by the type-Ⅰhydrogarnet substitution,positively correlates with both P and T,cH2O=-105(30)+5.2(32)×P+0.112(26)×T,with cH2O in wt ppm,P in GPa and T in℃.Due to its low water solubility and small fraction in subducted slabs,coesite may contribute insignificantly to the vertical water transport in subduction zones.Furthermore,the water solubility of any coesite in exhuming ultra-high pressure metamorphic rocks should be virtually zero as coesite becomes metastable.With an adequately fast waterdiffusion rate,this metastable coesite should be completely dry,which may have been the key factor to the partial preservation of most natural Coe.As a byproduct,a new IR experimental protocol for accurate water determination in optically anisotropic nominally anhydrous minerals has been found.Aided with the empirical method of Paterson(1982)it employs multiple unpolarized IR spectra,collected from randomly-orientated mineral grains,to approximate both total integrated absorbance and total integrated molar absorption coefficient.Its success relies on a high-level orientation randomness in the IR analyses.
