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Insights into the Methyl Lactate and C4–C7 Alkanol Interactions from Densities, Viscosities, and CPA Modeling 从密度、粘度和 CPA 建模了解乳酸甲酯和 C4-C7 烷醇的相互作用
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-05-23 DOI: 10.1007/s10953-024-01389-1
Mohammad Almasi

The investigation carried out in this study focused on exploring the hydrogen bonding structure of liquid solutions of methyl lactate and 1-alkanols include 1-butanol, 1-pentanol, 1-hexanol, and 1-heptanol. To analyze the interactions between the molecules, the researcher utilized the cubic-plus-association (CPA) model, which takes into account both the physical and association interactions. The maximum deviation observed in the density of the liquid solutions of methyl lactate with 1-heptanol was 0.28%, indicating the effectiveness of the CPA model in accurately modeling the density. Additionally, the researchers calculated the excess molar volumes and deviation in viscosity for the studied liquid mixtures. The analysis of these measurements revealed that the solutions of methyl lactate with 1-alkanols exhibited positive excess molar volumes across the entire concentration range. On the other hand, negative viscosity deviations were observed for the mentioned alkanols. These findings suggest that there are weak intermolecular associations within the liquid solutions, with weaker bond strength observed in higher alkanols.

本研究的重点是探索乳酸甲酯和 1-烷醇(包括 1-丁醇、1-戊醇、1-己醇和 1-庚醇)液态溶液的氢键结构。为了分析分子间的相互作用,研究人员使用了立方加联结(CPA)模型,该模型同时考虑了物理和联结相互作用。在乳酸甲酯与 1-庚醇的液体溶液中观察到的密度最大偏差为 0.28%,这表明 CPA 模型在准确模拟密度方面非常有效。此外,研究人员还计算了所研究液体混合物的过量摩尔体积和粘度偏差。对这些测量结果的分析表明,乳酸甲酯与 1-烷醇的溶液在整个浓度范围内都表现出正的过剩摩尔体积。另一方面,上述烷醇的粘度偏差为负值。这些发现表明,在液体溶液中存在微弱的分子间联系,在较高的烷醇中观察到较弱的键强度。
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引用次数: 0
Special Issue on ICSC 37 国际公务员制度委员会第 37 期特刊
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-05-20 DOI: 10.1007/s10953-024-01396-2
Edgar F. Vargas
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引用次数: 0
Special Issue on IUPAC 38th Edition of the International Conference on Solution Chemistry 第 38 届国际理论化学和应用化学联合会(IUPAC)溶液化学会议特刊
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-05-14 DOI: 10.1007/s10953-024-01393-5
Marija Bešter-Rogač, Slobodan Gadžurić
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引用次数: 0
Effect of Salt Mixtures on Aqueous Two-Phase System Composed of PEG 35000: Experiment and Correlation 盐混合物对 PEG 35000 组成的水性两相体系的影响:实验与相关性
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-05-07 DOI: 10.1007/s10953-024-01381-9
Hossein Dashti Khavidaki, Zahra Asadi, Alireza Salabat

An aqueous two-phase system (ATPS) composed of PEG35000, Na2CO3, K2CO3, and their mixtures at 298 K was studied. The liquid–liquid equilibrium (LLE) of these systems, including binodal curves, tie-lines, tie-line length, and slope of the tie-line, were obtained. Additionally, for the first time, salt mixtures with different initial mass ratios of 1:3, 1:1, and 3:1 were used to prepare the aqueous two-phase systems. The effect of electrolyte and salting-out power for these systems was examined and compared. Consistent with the literature, it was found that the salting-out power of Na+ is higher than that of the K+ cation. Furthermore, in Na2CO3 and K2CO3 mixtures, increasing the amount of sodium ions resulted in stronger salting-out power. The LLE data was correlated with the Othmer-Tobias, Bancroft, and Setschenow models, and good agreement was found with all three models.

研究了在 298 K 下由 PEG35000、Na2CO3、K2CO3 及其混合物组成的水性两相体系(ATPS)。研究获得了这些体系的液液平衡(LLE),包括双曲线、平衡线、平衡线长度和平衡线斜率。此外,还首次使用了初始质量比为 1:3、1:1 和 3:1 的不同盐混合物来制备水性两相体系。研究并比较了电解质和出盐量对这些体系的影响。研究发现,Na+ 的脱盐能力高于 K+阳离子,这与文献报道一致。此外,在 Na2CO3 和 K2CO3 混合物中,增加钠离子的数量会导致更强的脱盐能力。将 LLE 数据与 Othmer-Tobias、Bancroft 和 Setschenow 模型进行了关联,结果发现这三种模型的一致性都很好。
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引用次数: 0
A Review of Background and Application of ATPSs in Protein and Enzyme Extraction ATPS 在蛋白质和酶提取中的背景和应用综述
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-05-06 DOI: 10.1007/s10953-024-01380-w
Erfan Nouri, Gholam Khayati

This review article provides an overview of the fundamental background and application of aqueous two-phase systems (ATPSs) in protein and enzyme extraction. The types of ATPSs, including polymer/salt, polymer/polymer, alcohol/salt, surfactant-based, and ionic liquid-based ATPSs, are discussed, along with the unconventional ATPSs. Factors affecting partitioning in ATPSs, such as molecular weight and polymer concentration, pH, temperature, hydrophobicity, and affinity, are also examined. The article then focuses on the application of ATPSs in protein and enzyme extraction, including continuous processing and scaling-up. The future prospects, challenges, and limitations of ATPSs in this field are discussed, along with the challenges associated with their use in industry. The results section highlights the potential of citrate green salts as an alternative to sulfate and phosphate salts in salt-based ATPSs and the need for more research on using ionic liquids as an additive in ATPS types for protein and enzyme extraction. Overall, this review suggests combining cheap and environmentally friendly materials in ATPSs can be a practical solution for using ATPSs in the industry.

这篇综述文章概述了水相两相体系(ATPS)的基本背景以及在蛋白质和酶萃取中的应用。文章讨论了 ATPS 的类型,包括聚合物/盐、聚合物/聚合物、醇/盐、表面活性剂和离子液体型 ATPS,以及非常规 ATPS。文章还探讨了影响 ATPS 中分配的因素,如分子量和聚合物浓度、pH 值、温度、疏水性和亲和性。然后,文章重点介绍了 ATPS 在蛋白质和酶提取中的应用,包括连续加工和放大。文章讨论了 ATPS 在这一领域的未来前景、挑战和局限性,以及在工业中使用 ATPS 所面临的挑战。结果部分强调了柠檬酸绿盐在盐基 ATPS 中替代硫酸盐和磷酸盐的潜力,以及将离子液体作为添加剂用于蛋白质和酶提取 ATPS 类型的更多研究需求。总之,本综述表明,在 ATPS 中结合廉价且环保的材料是在工业中使用 ATPS 的切实可行的解决方案。
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引用次数: 0
Ciprofloxacin Metal Complexes–Silica Nanoparticles: Characterization, Spectroscopic Study, DNA Interaction and Biological Activity 环丙沙星金属络合物-二氧化硅纳米颗粒:表征、光谱研究、DNA 相互作用和生物活性
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-05-02 DOI: 10.1007/s10953-024-01375-7
Mustafa S. Abd El-Zahir, Sayed M. Saleh, Hamdy A. ElKady, Adel S. Orabi

Ciprofloxacin (CIPH) was classified as one of the most effective quinolone antibiotics, which is commonly used to cure a wide range of infections resulting from Gram-negative and Gram-positive microorganisms. The complexes which formed due to the interaction of Ni(II), Zn(II), Cu(II), Gd(III) and Sm(III) with ciprofloxacin were characterized by CHN% analysis, conductivity, FTIR, electronic spectra, fluorescence measurements, and magnetic susceptibility, besides studying the complex–DNA interaction. Meanwhile, the molar conductance values (0.001 mol·L−1 in DMSO) revealed the electrolytic behavior of the complexes and could be designated with the AB+ formula. In addition, the geometry of the compounds was confirmed from the electronic transitions as well as the μeff values as octahedral for all complexes. The postulated formula could be generally assigned as [M(CIP)a(CIPH)b(H2O)c](NO3)(H2O)n(C2H5OH)m. Moreover, the interaction between metal complexes and DNA revealed that the Cu complex had the highest binding constant. Nanotechnology was applied to synthesized compounds using silica nanoparticles (SiNPs), which were prepared using a sol–gel process. The silica nanoparticles were chemically functionalized for binding the ligand and its metal complexes; this enables the as-prepared compounds to enhance their features as a drug delivery platform. Meanwhile, the antimicrobial activity was tested for the free complexes and SiNPs composites. Collectively, Sm complex gave the largest zone of inhibition, while the Cu(II)–SiNPs composite showed the strongest potential to reduce the bacterial activity. Furthermore, the fluorescence data of CIPH, ligand–metal mixture and the effect of silica nanoparticles on them were studied.

环丙沙星(CIPH)被列为最有效的喹诺酮类抗生素之一,常用于治疗革兰氏阴性和革兰氏阳性微生物引起的各种感染。除了研究复合物与 DNA 的相互作用外,还通过 CHN% 分析、电导率、傅立叶变换红外光谱、电子能谱、荧光测量和磁感应强度对 Ni(II)、Zn(II)、Cu(II)、Gd(III) 和 Sm(III) 与环丙沙星相互作用形成的复合物进行了表征。同时,摩尔电导值(0.001 mol-L-1 in DMSO)显示了配合物的电解行为,并可指定为 A-B+ 式。此外,所有配合物的电子跃迁和 μeff 值都证实了其几何形状为八面体。推测的化学式一般可归纳为[M(CIP)a(CIPH)b(H2O)c](NO3)(H2O)n(C2H5OH)m。此外,金属配合物与 DNA 的相互作用表明,铜配合物的结合常数最高。利用溶胶-凝胶工艺制备的二氧化硅纳米颗粒(SiNPs)被应用于合成化合物的纳米技术。对二氧化硅纳米粒子进行了化学功能化处理,以结合配体及其金属复合物;这使得制备的化合物能够增强其作为给药平台的功能。同时,还测试了游离配合物和 SiNPs 复合材料的抗菌活性。总的来说,Sm 复合物的抑菌面积最大,而 Cu(II)-SiNPs 复合物则具有最强的降低细菌活性的潜力。此外,还研究了 CIPH、配体-金属混合物的荧光数据以及二氧化硅纳米粒子对它们的影响。
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引用次数: 0
Solvent Acidity and Basicity Scales: Analysis of Catalan’s SB and SA Scales and Gutmann’s Acceptor Number and Comparison with Kamlet and Taft’s β and α Solvent Scales, Gutmann’s Donor Number and Abraham’s B and A Solute Scales 溶剂酸度和碱度标度:分析卡塔兰的 SB 和 SA 标度以及古特曼的受体数,并与 Kamlet 和 Taft 的 β 和 α 溶剂标度、古特曼的供体数以及亚伯拉罕的 B 和 A 溶质标度进行比较
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-30 DOI: 10.1007/s10953-024-01382-8
W. Earle Waghorne

The use of experimental parameters to quantify solvent properties, for example in linear free energy relationships, is well established and several scales of solvent acidity, basicity and polarity/polarizability have been developed. The success of this approach raises questions of which molecular properties contribute to particular solvent parameters and whether these contributions are found in all parameters representing a particular solvent property. In the present study, Catalan’s hydrogen bond basicity and acidity parameters, SB and SA, and Gutmann’s acceptor number, AN, a measure of a solvent’s Lewis acidity, are correlated with molecular properties derived from computational chemistry. The results are compared with the results of similar correlations with Kamlet and Taft’s β and α Solvent Scales, Gutmann’s donor number DN) and Abraham’s B and A solute scales. The results show that measures of solvent basicity, SB, β and DN all correlate strongly with the partial charge on the most negative atom in the solvent molecule and the energy of the donor orbital and, in all cases, the parameter values for hydrogen-bonded solvents are anomalous. Abraham’s B, a measure of solute hydrogen basicity, depends only on the partial charge on the most negative atom and there is no anomaly in the values for solutes that, in the pure state, form hydrogen-bonded liquids. Similarly, all measures of solvent acidity, SA, α and AN, and Abraham’s A, a measure of solute hydrogen bond acidity, depend on the partial charge on the most positive hydrogen on the molecule.

利用实验参数量化溶剂特性(例如线性自由能关系)的方法已经得到广泛应用,并已开发出多种溶剂酸度、碱度和极性/极化性标度。这种方法的成功提出了以下问题:哪些分子特性会对特定的溶剂参数产生影响,以及这些影响是否存在于代表特定溶剂特性的所有参数中。在本研究中,卡塔兰的氢键碱性和酸性参数 SB 和 SA,以及衡量溶剂路易斯酸度的古特曼受体数 AN,都与计算化学得出的分子性质相关联。结果与卡姆莱特和塔夫脱的 β 和 α 溶剂标度、古特曼的供体数 DN)以及亚伯拉罕的 B 和 A 溶质标度的类似相关结果进行了比较。结果表明,溶剂碱性、SB、β 和 DN 都与溶剂分子中最负原子上的部分电荷和供体轨道的能量密切相关,而且在所有情况下,氢键溶剂的参数值都是反常的。亚伯拉罕 B 是衡量溶质氢碱性的指标,它只取决于最负原子上的部分电荷,对于在纯净状态下形成氢键液体的溶质,其数值没有异常。同样,所有衡量溶剂酸度的指标 SA、α 和 AN 以及衡量溶质氢键酸度的亚伯拉罕 A 都取决于分子中最正的氢上的偏电荷。
{"title":"Solvent Acidity and Basicity Scales: Analysis of Catalan’s SB and SA Scales and Gutmann’s Acceptor Number and Comparison with Kamlet and Taft’s β and α Solvent Scales, Gutmann’s Donor Number and Abraham’s B and A Solute Scales","authors":"W. Earle Waghorne","doi":"10.1007/s10953-024-01382-8","DOIUrl":"10.1007/s10953-024-01382-8","url":null,"abstract":"<div><p>The use of experimental parameters to quantify solvent properties, for example in linear free energy relationships, is well established and several scales of solvent acidity, basicity and polarity/polarizability have been developed. The success of this approach raises questions of which molecular properties contribute to particular solvent parameters and whether these contributions are found in all parameters representing a particular solvent property. In the present study, Catalan’s hydrogen bond basicity and acidity parameters, <i>SB</i> and <i>SA</i>, and Gutmann’s acceptor number, <i>AN</i>, a measure of a solvent’s Lewis acidity, are correlated with molecular properties derived from computational chemistry. The results are compared with the results of similar correlations with Kamlet and Taft’s <i>β</i> and <i>α</i> Solvent Scales, Gutmann’s donor number <i>DN</i>) and Abraham’s <i>B</i> and <i>A</i> solute scales. The results show that measures of solvent basicity, <i>SB</i>, <i>β</i> and <i>DN</i> all correlate strongly with the partial charge on the most negative atom in the solvent molecule and the energy of the donor orbital and, in all cases, the parameter values for hydrogen-bonded solvents are anomalous. Abraham’s <i>B</i>, a measure of solute hydrogen basicity, depends only on the partial charge on the most negative atom and there is no anomaly in the values for solutes that, in the pure state, form hydrogen-bonded liquids. Similarly, all measures of solvent acidity, <i>SA</i>, <i>α</i> and <i>AN</i>, and Abraham’s <i>A</i>, a measure of solute hydrogen bond acidity, depend on the partial charge on the most positive hydrogen on the molecule.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 5","pages":"747 - 760"},"PeriodicalIF":1.4,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10953-024-01382-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140839354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Extraction of Metal Ions Using Novel Deep Eutectic Solvents with Chelating Amine 利用新型深共晶溶剂和螯合胺萃取金属离子
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-25 DOI: 10.1007/s10953-024-01378-4
Chi Wang, Er Hua

Two novel hydrophobic deep eutectic solvents (HDESs), composed of alkyl (=Hexyl, Nonan) ethylenediaminium and menthol (Men), namely Hexen/Men and Nonen/Men, were synthesized. Hexen and Nonen primarily act as hydrogen bond acceptors, with Men serving as the principal hydrogen bond donor. After the formation of HDES, the IR absorption peaks of Hexen, Nonen's–NH2, and Men–OH fused into a wider peak, the 1H-NMR spectra of Men–OH, shifted to a lower field. Furthermore, a significant redshift approximately 300 cm−1 was detected in the vibrational frequency of the Men–OH functional group when performing density functional theory (DFT) calculations for the HDESs. These results support the development of stronger O–H···N bonds between Hexen/Nonen–NH2 and Men–OH, and the calculated sum of hydrogen bonding energy was approximately 56 mol·kg–1, categorizing it as an intermediate-strength hydrogen bond. Both HDESs have ethylenediamine polar heads in their hydrogen bond acceptors, which have chelating characteristics that help them coordinate with transition metal ions. Metal ions such as Cu(II), Co(II), and Ni(II) were successfully extracted from aqueous solutions at a concentration of 10 mmol·L–1using HDESs. The Cu(II) and Ni(II) extraction efficiencies exceeded 90%, indicating their effectiveness. Notably, even at higher metal ion concentrations (100 mmol·L–1), the extraction efficiencies of all three metal ions remained consistently below 80%. This indicates that the HDESs can suitably collect trace metal ions.

我们合成了由烷基(=己基、壬基)乙二胺和薄荷脑(Men)组成的两种新型疏水性深共晶溶剂(HDES),即己烯/薄荷脑和壬烯/薄荷脑。己烯和壬烯主要作为氢键受体,而薄荷醇则是主要的氢键供体。形成 HDES 后,Hexen、Nonen's-NH2 和 Men-OH 的红外吸收峰融合成一个更宽的峰,Men-OH 的 1H-NMR 光谱转移到更低的场。此外,在对 HDES 进行密度泛函理论(DFT)计算时,发现门-OH 官能团的振动频率发生了约 300 cm-1 的明显重移。这些结果表明,Hexen/Nonen-NH2 和 Men-OH 之间形成了较强的 O-H-N 键,计算得出的氢键能量总和约为 56 mol-kg-1,属于中等强度氢键。这两种 HDES 的氢键受体都有乙二胺极性头,具有螯合特性,有助于它们与过渡金属离子配位。利用 HDES 成功地从浓度为 10 mmol-L-1 的水溶液中萃取了铜(II)、钴(II)和镍(II)等金属离子。Cu(II)和Ni(II)的萃取效率超过了90%,表明了它们的有效性。值得注意的是,即使在更高的金属离子浓度(100 mmol-L-1)下,所有三种金属离子的萃取效率仍始终低于 80%。这表明 HDES 可以适当地收集痕量金属离子。
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引用次数: 0
Thermodynamic Investigation of Sodium Nitrate in N,N-dimethylformamide Aqueous Mixtures Based on Potentiometric Measurements at T = (298.2, 303.2, and 308.2) K 基于 T = (298.2、303.2 和 308.2) K 时电位测量的 N,N-二甲基甲酰胺水混合物中硝酸钠的热力学研究
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-24 DOI: 10.1007/s10953-024-01376-6
Elham Hadizadeh-Ghaziani, Bahram Ghalami-Choobar, Parya Mossayyebzadeh-Shalkoohi

In this work, thermodynamic properties of ternary (NaNO3 + DMF + water) system were reported using the potentiometric method. The electromotive force measurements were performed on the galvanic cell of the type: ({text{NO}}_{{3}} {text{ - ISE}}left| {{text{NaNO}}_{{3}} left( m right),{text{DMF}}left( {w% } right),{text{H}}_{{2}} {text{O }}({1} - w)% } right|{text{Na - ISE}}), in various mixed solvent systems containing 0, 5, 10, 15 and 20% mass fractions of DMF over total ionic strengths from 0.0100 to 2.500 mol·kg−1 at T =  (298.2, 303.2 and 308.2) K and P = 0.1 MPa. The experimental activity coefficients of NaNO3 were analysed using extended Debye–Hückel equation, Pitzer ion interaction model and Scatchard equation. The Pitzer adjustable parameters were used to calculate (gamma_{ pm } ,varphi , , {{G^{{text{E}}} } mathord{left/ {vphantom {{G^{{text{E}}} } {n{text{R}}T}}} right. kern-0pt} {n{{R}}T}}, , {{H^{{text{E}}} } mathord{left/ {vphantom {{H^{{text{E}}} } {n{{R}}T}}} right. kern-0pt} {n{{R}}T}},{text{and}},{{S^{{text{E}}} } mathord{left/ {vphantom {{S^{{text{E}}} } {n{text{R}}}}} right. kern-0pt} {n{{R}}}}). Also, Scatchard parameters were used to calculate ({{{gamma_{N}^{{left( {2} right)}} } mathord{left/ {vphantom {{gamma_{N}^{{left( {2} right)}} } {gamma_{N}^{{left( {1} right)}} }}} right. kern-0pt} {gamma_{N}^{{left( {1} right)}} }}}) for the whole series of under investigation system.

本研究采用电位法报告了三元(NaNO3 + DMF + 水)体系的热力学性质。电动势测量是在电位池上进行的:({text{NO}}_{{3}}{text{ - ISE}}}left| {{text{NaNO}}_{{3}}left( m right),{text{DMF}}left( {w% } right),{text{H}}_{{2}}{text{O }}({1} - w)}% }right|{text{Na-ISE}}),在含有 0、5、10、15 和 20% 质量分数的 DMF 的各种混合溶剂体系中,在 T = (298.2, 303.2 和 308.2) K 和 P = 0.1 MPa 条件下,总离子强度为 0.0100 至 2.500 mol-kg-1。使用扩展的 Debye-Hückel 方程、Pitzer 离子相互作用模型和 Scatchard 方程分析了 NaNO3 的实验活性系数。Pitzer 可调参数用于计算, varphi , , {{G^{text{E}}}}mathord{left/ {vphantom {{G^{text{E}} }}{n{text{R}}T}}}right.kern-0pt} {n{{R}}T}}, , {{H^{{text{E}}}}mathord{left/ {vphantom {{H^{{text{E}}}}{n{R}}T}}}right.kern-0pt} {n{{R}}T}},{text{and}},{{S^{{text{E}}}}mathord{left/ {vphantom {{S^{{text{E}}} }}{n{text{R}}}}}right.kern-0pt} {n{R}}}})。另外,斯卡查德参数被用来计算 ({{{gamma_{N}^{{left( {2} right)}}}.}mathord{left/ {vphantom {{gamma_{N}^{{left( {2} right)}}}}{{gamma_{N}^{ {left( {1} right)}} }}}}right.kern-0pt} {gamma_{N}^{left( {1} right)}} }}right.}}}) for the whole series of under investigation system.
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引用次数: 0
Special Issue on 20th Edition of the International Symposium on Solubility Phenomena and Related Equilibrium Processes 第 20 届溶解现象及相关平衡过程国际研讨会特刊
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-04-24 DOI: 10.1007/s10953-024-01383-7
Olga Ferreira, Simão P. Pinho
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引用次数: 0
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Journal of Solution Chemistry
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