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Liquid–Liquid Equilibria Data and Thermodynamic Modeling of {Mesityl Oxide + Diethoxymethane + Water} Ternary System at 303.15, 313.15, 323.15 K Under 101.325 kPa 在 303.15、313.15、323.15 K 和 101.325 kPa 下{氧化甲酯 + 二乙氧基甲烷 + 水}三元体系的液液平衡数据和热力学模型
IF 1.2 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-19 DOI: 10.1007/s10953-024-01398-0
Hongyue Guo, Tao Li, Qingsong Li, Zhongtao Li

The liquid–liquid equilibrium (LLE) of the mesityl oxide + diethoxymethane + water was determined at 303.15, 313.15 and 323.15 K under 101.325 kPa, which was consistent with the Treybal’s type II ternary phase behavior. The distribution coefficients (D) and selectivity coefficients (S) were used to evaluate the extraction ability of mesityl oxide to extract diethoxymethane from water. The experimental data were correlated with the NRTL and UNIQUAC thermodynamic models, and the RMSD values are both less than 0.47%, indicating that the two models can well correlate the experimental data.

在 303.15、313.15 和 323.15 K(101.325 kPa)条件下测定了氧化甲硅烷+二乙氧基甲烷+水的液液平衡(LLE),结果与 Treybal 的 II 型三元相行为一致。分配系数(D)和选择性系数(S)用于评估氧化甲硅烷从水中萃取二乙氧基甲烷的能力。实验数据与 NRTL 和 UNIQUAC 热力学模型进行了相关性分析,其 RMSD 值均小于 0.47%,表明这两个模型能够很好地对实验数据进行相关性分析。
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引用次数: 0
Thermophysical Properties for Binary Mixtures of Cumene and Linear/Cyclic Ketones, at Several Temperatures and Atmospheric Pressure 若干温度和大气压力下的茚和线性/环状酮二元混合物的热物理性质
IF 1.2 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-17 DOI: 10.1007/s10953-024-01403-6
Dana Drăgoescu, Alexander Shchamialiou

The thermophysical properties, as densities, speeds of sound, and refractive indices, for pure compounds: iso-propylbenzene (cumene), cyclopentanone, and diethylketone (3-pentanone), as well as for their two selected binary mixtures, have been measured over the entire range of composition, at few temperatures between (298.15 and 318.15) K and atmospheric pressure p = 0.1 MPa. From the experimental results, the thermodynamic properties, namely: the excess molar volumes, the partial or apparent molar volumes, the isentropic compressibilities, the excess isentropic compressibilities and the excess molar isentropic compressions, have been calculated. The values of experimental excess molar volumes have been used to test the applicability of the Prigogine–Flory–Patterson (PFP) theory and the results were analyzed in terms of molecular interactions and structural effects, occurred between the components of the mixtures. Moreover, from the measured densities data, the surface tensions and the surface tension deviations, for both mixtures have been predicted. Also, using the experimental density and speed of sound data, the acoustic impedance values were estimated. From the experimental refractive index data, the deviations in refractive indices, the molar refractions and the excess molar refractions, have been calculated. Furthermore, the refractive indices values have been used for the prediction of the space-filling factor and the specific refraction. All the excess thermodynamic properties calculated for both mixtures, have been correlated with composition by the Redlich–Kister polinomial equation. The values of the excess properties have been represented graphically. The parameters of correlation were estimated and their values have been reported at working temperatures.

在开氏 298.15 至 318.15 之间的几个温度和大气压力 p = 0.1 兆帕的条件下,测量了异丙苯(积烯)、环戊酮和二乙基酮(3-戊酮)这三种纯化合物以及它们的两种选定二元混合物在整个成分范围内的热物理性质,如密度、声速和折射率。根据实验结果计算出了热力学性质,即:过量摩尔体积、部分摩尔体积或表观摩尔体积、等熵压缩率、过量等熵压缩率和过量摩尔等熵压缩率。过量摩尔体积的实验值被用来测试普里戈金-弗洛里-帕特森(PFP)理论的适用性,并从混合物各组分之间发生的分子相互作用和结构效应的角度对结果进行了分析。此外,还根据测得的密度数据,预测了两种混合物的表面张力和表面张力偏差。此外,还利用实验密度和声速数据估算了声阻抗值。根据折射率实验数据,计算了折射率偏差、摩尔折射率和过量摩尔折射率。此外,折射率值还用于预测空间填充因子和比折射率。通过 Redlich-Kister 多项式方程,计算出了两种混合物的所有过剩热力学性质与成分的相关性。过剩特性值以图形表示。对相关参数进行了估算,并报告了它们在工作温度下的值。
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引用次数: 0
Thermophysical and Excess Properties of Binary Mixtures of Dibutyl Ether and Components of Biodiesel 二丁基醚和生物柴油成分二元混合物的热物理性质和过量特性
IF 1.2 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-15 DOI: 10.1007/s10953-024-01419-y
Dan Li, Xuena Zhang, Chunling Xin, Meifang Liu

Densities, dynamic viscosities, and refractive indices for four binary mixtures formed by dibutyl ether with ethyl caprylate, ethyl caprate, ethyl laurate or ethyl myristate over the whole composition range were measured at T=(293.15–323.15 K) and atmospheric pressure. The excess molar volume (VmE), viscosity deviation (Δη), and refractive index deviation (ΔnD) for the four systems are calculated and then correlated to the Redlich–Kister polynomial. The VmE and Δη values are all negative over the entire range of mole fractions. The absolute values of VmE for the mixtures increase with increasing temperature and the absolute values of Δη decrease with increasing temperature. The ΔnD values with the volume fraction for the four binary systems are all positive over the entire composition range. The experimental results can provide reliable data for the compatibility of biodiesels and their blended fuels.

在 T=(293.15-323.15 K) 和大气压力下,测量了二丁醚与辛酸乙酯、癸酸乙酯、月桂酸乙酯或肉豆蔻酸乙酯形成的四种二元混合物在整个组成范围内的密度、动态粘度和折射率。计算了四种体系的过量摩尔体积(VmE)、粘度偏差(Δη)和折射率偏差(ΔnD),然后将其与 Redlich-Kister 多项式相关联。在整个摩尔分数范围内,VmE 和 Δη 值均为负值。混合物的 VmE 绝对值随温度升高而增大,Δη 的绝对值随温度升高而减小。在整个成分范围内,四种二元体系随体积分数变化的 ΔnD 值均为正值。实验结果可为生物柴油及其混合燃料的兼容性提供可靠数据。
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引用次数: 0
Modeling and Experimental Measurement of NaCl and KCl Solubility: A Laser Monitoring-Based Method NaCl 和 KCl 溶解度的建模与实验测量:基于激光监测的方法
IF 1.2 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-04 DOI: 10.1007/s10953-024-01415-2
Vahid Jouyban-Gharamaleki, Elaheh Rahimpour, Abolghasem Jouyban

This study presented the experimental data for NaCl and KCl solubility in the 1-propanol, 2-propanol, 1-butanol, acetonitrile, and propylene glycol. The solubility values were measured by a laser-based technique at 293.15–313.15 K and the generate data were correlated to some mathematical models and their accuracy was studied by the mean relative deviations for the back-calculated data. Furthermore, the apparent thermodynamic parameters of NaCl and KCl dissolution were also studied according to the van’t Hoff and Gibbs equations.

本研究给出了 NaCl 和 KCl 在 1-丙醇、2-丙醇、1-丁醇、乙腈和丙二醇中溶解度的实验数据。溶解度值是在 293.15-313.15 K 温度下通过激光技术测量的,生成的数据与一些数学模型相关联,并通过反向计算数据的平均相对偏差来研究其准确性。此外,还根据范特霍夫方程和吉布斯方程研究了氯化钠和氯化钾溶解的表观热力学参数。
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引用次数: 0
Solubility and Thermodynamics of Ivermectin in Aqueous Mixtures of 1-Propanol/2-Propanol 伊维菌素在 1-丙醇/2-丙醇水性混合物中的溶解度和热力学特性
IF 1.2 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-02 DOI: 10.1007/s10953-024-01416-1
Soma Khezri, Reza Ghotaslou, Kader Poturcu, Jafar Soleymani, Elaheh Rahimpour, Abolghasem Jouyban

The study aimed to investigate the solubility and thermodynamic properties of ivermectin in two binary solvent mixtures including (1-propanol + water) and (2-propanol + water). The study was conducted over a temperature range of 293.2–313.2 K. Ivermectin solubility was found to increase with temperature in both solvent systems, with higher solubility values observed at elevated temperatures and in mixtures containing 0.8 mass fraction of 1-propanol and 2-propanol. Furthermore, comparative analysis revealed that the solubility of ivermectin was significantly higher in mixtures composed of 1-propanol and water compared to those comprising 2-propanol and water. In order to analyze the experimental solubility data, a variety of linear and nonlinear models was utilized and subsequently their mean relative deviations (MRD%) to the experimental values was compared to assess their effectiveness. Computed MRD% lower than 27% demonstrated promising results in predicting and describing ivermectin solubility in binary mixtures. Additionally, the study calculated apparent thermodynamic parameters, including Gibbs energy, enthalpy, and entropy, using the van’t Hoff and Gibbs equations. Thermodynamic analysis indicates that ivermectin dissolves readily in both mixtures due to a decreased Gibbs free energy, increased entropy, and heat absorption during dissolution.

该研究旨在调查伊维菌素在两种二元溶剂混合物(1-丙醇+水)和(2-丙醇+水)中的溶解度和热力学性质。研究发现,伊维菌素在这两种溶剂体系中的溶解度随温度升高而增加,在温度升高时以及在含有 0.8 质量分数的 1-丙醇和 2-丙醇的混合物中观察到更高的溶解度值。此外,比较分析表明,在由 1-丙醇和水组成的混合物中,伊维菌素的溶解度明显高于由 2-丙醇和水组成的混合物。为了分析实验溶解度数据,我们使用了多种线性和非线性模型,随后比较了这些模型与实验值的平均相对偏差(MRD%),以评估其有效性。计算得出的 MRD% 低于 27%,表明在预测和描述二元混合物中伊维菌素的溶解度方面取得了良好的结果。此外,研究还利用范特霍夫方程和吉布斯方程计算了表观热力学参数,包括吉布斯能、焓和熵。热力学分析表明,由于吉布斯自由能降低、熵增加以及溶解过程中的吸热,伊维菌素在两种混合物中都很容易溶解。
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引用次数: 0
Activity Coefficients of the System {yNaCl + (1 − y)NaH2PO4}(aq) AT T = 298.15 K Determined by Electromotive Force Measurements 通过电动势测量确定的 {yNaCl + (1 - y)NaH2PO4}(aq) AT T = 298.15 K 系统的活性系数
IF 1.2 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-08-30 DOI: 10.1007/s10953-024-01409-0
Daniela Ž. Popović, Tijana G. Ivanović, Jelena Miladinović, Zoran P. Miladinović, Ferenc T. Pastor, Mouad Arrad, Tijana Tomović

The mean ionic activity coefficients of NaCl in the system {yNaCl + (1 − y) NaH2PO4}(aq) were determined by electromotive force measurements (EMF) in two series in which the NaCl ionic strength fraction was as follows: I series, y = (0.2368; 0.3101; 0.4101; 0.5051; 0.6090; 0.7775; 0.9039) and II series, y = (0.1998; 0.4005; 0.5993; 0.8105) in the range of total ionic strength of the solution Im = (0.0887–1.0081) mol·kg−1 at a temperature T = 298.15 K. A cell of the Na–ISE∣({text{NaCl}(m}_{text{NaCl}})), ({text{Na}}{text{H}_{2}text{PO}}_{4}{(m}_{{text{Na}}{text{H}_{2}text{PO}}_{4}}))∣Ag∣AgCl type was utilized for the EMF measurements. The standard electrode potential of the electrode pair was estimated as E0 = 23.2288 mV. The values of the mean ionic activity coefficient of NaCl in the mixed electrolyte solution, ({gamma }_{pm text{NaCl}}), were determined using the Nerst equation. The experimental results from this study were treated with the models proposed by Pitzer, Clegg and Scatchard to estimate the mixture parameters. A high degree of agreement was found between the experimental and calculated values of the mean ionic activity coefficients of NaCl with an average standard deviation of fit being (text{s}.text{d}.left({gamma }_{pm }right)sim) 2.5·10–3 for each of the three models. The values of the osmotic coefficients of the system {yNaCl + (1 − y)NaH2PO4}(aq) were estimated based on the determined model parameters and compared with literature data. Negligible differences were found between the estimated and experimental values of the osmotic coefficients.

通过电动力测量法(EMF)测定了 NaCl 离子强度分数如下的两个系列中 {yNaCl + (1 - y) NaH2PO4}(aq)体系中 NaCl 的平均离子活度系数:I 系列,y = (0.2368; 0.3101; 0.4101; 0.5051; 0.6090; 0.7775; 0.9039) 和 II 系列,y = (0.1998; 0.4005; 0.5993; 0.8105) 在温度 T = 298.15 K.电磁场测量使用了 Na-ISE∣({text{NaCl}(m}_{text{NaCl}})({text{Na}}{text{H}_{2}}text{PO}}_{4}}{(m}_{text{Na}}{text{H}_{2}}text{PO}}_{4}})∣Ag∣AgCl 型电池。电极对的标准电极电位估计为 E0 = 23.2288 mV。混合电解质溶液中 NaCl 的平均离子活度系数({gamma }_{pm text{NaCl}} )的值是用 Nerst 方程确定的。用 Pitzer、Clegg 和 Scatchard 提出的模型来处理这项研究的实验结果,以估算混合参数。发现 NaCl 的平均离子活度系数的实验值和计算值之间具有高度的一致性,三个模型的平均拟合标准偏差均为(text{s}.text{d}.left({gamma }_{pm }right)sim) 2.5-10-3。根据确定的模型参数估算了{yNaCl + (1 - y)NaH2PO4}(aq) 系统的渗透系数值,并与文献数据进行了比较。结果发现,渗透系数的估计值与实验值之间的差异微乎其微。
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引用次数: 0
Protic Ionic Liquids with Chelating Amine 含螯合胺的质离子液体
IF 1.2 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-08-28 DOI: 10.1007/s10953-024-01408-1
Chi Wang, Jing-jing Zhu, Yue Qiu, Hui Wang, Yu Xu, Hossein Haghani, Hua Er

In this review, we aim to present the unique physicochemical properties of protic ionic liquids (PILs) composed of alkyl (= hexyl, octyl, and 2-ethylhexyl) ethylenediaminium cations paired with trifluoroacetate (= TFA), trifluoromethanesulfonate (= TFS), bis(trifluoromethylsulfonyl)imide (= TFSA) anions, and acyl (= butanoyl, hexanoyl, octanoyl, decanoyl, and dodecanoyl) alaninate anions. Our primary objective is to evaluate the performance of these PILs, particularly those with hexyl- or 2-ethylhexylethylenediaminium cations, which demonstrate the potential for forming room-temperature PILs with lower viscosity and higher electroconductivity. Furthermore, we investigate the thermal degradation temperatures, revealing that PILs with TFSA anions possess the highest thermal stability, followed by TFS, acylalaninate, and TFA anions. The distinctive chelating ethylenediamine moiety in the cationic unit of these PILs, especially in AA-PILs with acylalaninate anions, enhances their ability to encapsulate transition metal ions, making them highly effective for metal ion coordination, with a preference order of Cu2+ > Co2+ > Ni2+. This study underscores the potential of these PILs for applications in metal-containing wastewater treatment and the synthesis of metal nanomaterials, highlighting their versatility and importance in these fields.

在本综述中,我们旨在介绍由烷基(=己基、辛基和 2-乙基己基)乙二胺阳离子与三氟乙酸(=TFA)配对组成的原生离子液体(PILs)的独特物理化学特性、三氟甲磺酸(= TFS)、双(三氟甲基磺酰基)亚胺(= TFSA)阴离子和酰基(= 丁酰基、己酰基、辛酰基、癸酰基和十二酰基)丙氨酸阴离子配对而成。我们的主要目的是评估这些 PIL 的性能,尤其是那些含有己基或 2- 乙基己基乙二胺阳离子的 PIL,这些阳离子证明了形成具有较低粘度和较高电导率的室温 PIL 的潜力。此外,我们还对热降解温度进行了研究,结果表明带有 TFSA 阴离子的 PIL 具有最高的热稳定性,其次是 TFS、酰丙氨酸盐和 TFA 阴离子。这些 PIL(尤其是带有酰丙氨酸阴离子的 AA-PIL)阳离子单元中独特的螯合乙二胺分子增强了它们封装过渡金属离子的能力,使其成为金属离子配位的高效材料,优先配位顺序为 Cu2+ > Co2+ > Ni2+。这项研究强调了这些 PILs 在含金属废水处理和金属纳米材料合成方面的应用潜力,突出了它们在这些领域的多功能性和重要性。
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引用次数: 0
Equilibria Data for the CO2 + Ethanol + Ketoprofen Systems – Experimental and Modeling 二氧化碳+乙醇+酮洛芬体系的平衡数据--实验和建模
IF 1.2 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-08-24 DOI: 10.1007/s10953-024-01405-4
José Vinicius Mattos, Matías José Molina, Sabrina Belén Rodriguez-Reartes, Leandro Ferreira-Pinto, Marcelo Santiago Zabaloy, Lúcio Cardozo-Filho

This study investigated the solid–fluid and vapor–liquid equilibrium of varying the molar fraction of ketoprofen in binary system (CO2 + ketoprofen), 3.14 × 10–5, 4.70 × 10–5 and 8.11 × 10–5, and the concentration of ketoprofen in ternary system (CO2 + ethanol + ketoprofen), 0.05073 and 0.10277 molKetoprofen·kgethanol−1, on a CO2-free basis for both systems. The aim was to study the solubility of ketoprofen at different molar fractions and predict its behavior over a wide range of temperatures and pressures by means of thermodynamic modeling. Experiments were conducted as a function of temperature from 313 to 333 K and pressure up to 14 MPa, using a visual synthetic static method with a variable volume cell. The collected data highlight an increase of the ketoprofen solubility with the temperature, while a ketoprofen content has a low impact on the bubble point pressure of the tested ternary system. Data were then correlated by using the thermodynamic modeling employed the Redlich–Kwong–Peng–Robinson equation of state (RK–PR EoS) with quadratic mixing rules for fluid phases and a pure solid model for ketoprofen. Then, a number of complete isopleths at set global composition were computed for the CO2 + ketoprofen binary system being indicated solid–fluid, solid–fluid–fluid, and fluid–fluid regions. The obtained results suggest that the thermodynamic models used in this work were able to describe the experimentally observed phase behavior.

Graphical Abstract

本研究以无二氧化碳为基础,研究了改变二元体系(二氧化碳+酮洛芬)中酮洛芬的摩尔分数(3.14 × 10-5、4.70 × 10-5和8.11 × 10-5)和三元体系(二氧化碳+乙醇+酮洛芬)中酮洛芬的浓度(0.05073和0.10277 molKetoprofen-kethanol-1)时的固液平衡和汽液平衡。目的是研究酮洛芬在不同摩尔分数下的溶解度,并通过热力学模型预测其在各种温度和压力下的行为。实验采用可视化合成静态法,使用可变容积池,温度范围为 313 至 333 K,压力范围为 14 MPa。收集到的数据表明,酮洛芬的溶解度随温度升高而增加,而酮洛芬含量对测试三元体系的气泡点压力影响较小。然后,利用热力学模型对数据进行了关联,该模型采用了 Redlich-Kwong-Peng-Robinson 状态方程(RK-PR EoS),其中流体相采用二次混合规则,酮洛芬采用纯固体模型。然后,计算了二氧化碳+酮洛芬二元体系在设定全局成分下的若干完整等值线,分别表示固-流体、固-流体-流体和流-流体区域。结果表明,这项工作中使用的热力学模型能够描述实验观察到的相行为。
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引用次数: 0
Heat of Dilution and Racemization of Chiral Amino Acid Solutions 手性氨基酸溶液的稀释热与消旋化
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-08-21 DOI: 10.1007/s10953-024-01401-8
Matan Oliel, Yitzhak Mastai

Chiral interactions play a crucial role in both chemistry and biology. Understanding the behavior of chiral molecules and their interactions with other molecules is essential, and chiral interactions in solutions are particularly important for studying chiral compounds. Chirality influences the physical and chemical properties of molecules, including solubility, reactivity, and biological activity. In this work, we used isothermal titration calorimetry (ITC), a powerful technique for studying molecular interactions, including chiral interactions in solutions. We conducted a series of ITC measurements to investigate the heat of dilution and the heat of racemization of several amino acids (Asparagine, Histidine, Serine, Alanine, Methionine, and Phenylalanine). We also performed ITC measurements under different solute concentrations and temperatures to examine the effects of these parameters on chiral interactions, as well as the heat of dilution and racemization. The results of our measurements indicated that the heat of dilution, specifically the interactions between the solvent (water) and solute (chiral molecules), had a significant impact compared to the chiral interactions in the solution, which were found to be negligible. This suggests that the interactions between chiral molecules and the solvent play a more dominant role in determining the overall behavior and properties of the system. By studying chiral interactions in solutions, we can gain valuable insights into the behavior of chiral compounds, which can have implications in various fields, including drug design, chemical synthesis, and biological processes.

手性相互作用在化学和生物学中都起着至关重要的作用。了解手性分子的行为及其与其他分子的相互作用至关重要,而溶液中的手性相互作用对于研究手性化合物尤为重要。手性会影响分子的物理和化学特性,包括溶解性、反应性和生物活性。在这项研究中,我们使用了等温滴定量热法(ITC),这是一种研究分子相互作用(包括溶液中的手性相互作用)的强大技术。我们进行了一系列 ITC 测量,以研究几种氨基酸(天冬酰胺、组氨酸、丝氨酸、丙氨酸、蛋氨酸和苯丙氨酸)的稀释热和消旋化热。我们还在不同溶质浓度和温度下进行了 ITC 测量,以研究这些参数对手性相互作用以及稀释热和消旋化热的影响。测量结果表明,稀释热,特别是溶剂(水)和溶质(手性分子)之间的相互作用,与溶液中的手性相互作用相比具有显著影响,后者可以忽略不计。这表明,手性分子与溶剂之间的相互作用在决定系统的整体行为和特性方面发挥着更主要的作用。通过研究溶液中的手性相互作用,我们可以获得有关手性化合物行为的宝贵见解,这对药物设计、化学合成和生物过程等多个领域都有影响。
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引用次数: 0
Exploring Bioinspired Designed DES for Their Acetylene Sensing Capabilities via DFT Calculations and Molecular Dynamics Simulations 通过 DFT 计算和分子动力学模拟探索生物启发设计的 DES 的乙炔传感能力
IF 1.4 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-08-20 DOI: 10.1007/s10953-024-01407-2
Anirudh Pratap Singh Raman, Madhur Babu Singh, Vijay K. Vishvakarma, Kamlesh Kumari, Pallavi Jain, Prashant Singh

Acetylene (C2H2) is a colourless and odourless gas, making leak detection challenging. It can react with certain metals, such as copper and silver, to form highly sensitive and explosive compounds. Therefore, designing a highly efficient C2H2 sensor is of paramount importance for environmental and safety reasons. Utilizing deep eutectic solvents (DESs) offers a cost-effective and efficient method for sensing and removing C2H2. Theoretical exploration of a DES composed of choline chloride and amino acid was conducted using density functional theory (DFT) calculations to assess its efficacy in adsorbing C2H2. The DESs were optimized, and calculations were executed using Gaussian 16 software with the 6-311G* (d,p) basis set and the B3LYP method. The DES exhibited anticorrosive and antioxidant properties, which could enhance the stability and longevity of the sensor, especially in harsh environments. Among the DES systems studied, the system labelled 17A exhibited the most negative Gibbs free energy as determined by the DFT calculations. The change in optimization energy for the 10AAc system in the gaseous state was found to be − 0.3054 kJ·mol–1. Additionally, Molecular Dynamics (MD) simulations were performed to analyse the interactions of the DES-C2H2 complex with the lowest optimization energy (10AAc) using Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) trajectories.

Graphical Abstract

乙炔(C2H2)是一种无色无味的气体,因此泄漏检测非常困难。它能与某些金属(如铜和银)发生反应,形成高度敏感的爆炸性化合物。因此,出于环保和安全考虑,设计一种高效的 C2H2 传感器至关重要。利用深共晶溶剂(DES)提供了一种具有成本效益的高效方法来感应和去除 C2H2。利用密度泛函理论(DFT)计算对氯化胆碱和氨基酸组成的 DES 进行了理论探索,以评估其吸附 C2H2 的功效。采用高斯 16 软件、6-311G* (d,p) 基集和 B3LYP 方法对 DES 进行了优化和计算。DES 具有防腐和抗氧化特性,可提高传感器的稳定性和使用寿命,尤其是在恶劣环境中。在所研究的 DES 系统中,根据 DFT 计算确定,标记为 17A 的系统表现出最大的负吉布斯自由能。研究发现,10AAc 系统在气态时的优化能变化为 - 0.3054 kJ-mol-1。此外,还进行了分子动力学(MD)模拟,利用均方根偏差(RMSD)和均方根波动(RMSF)轨迹分析了优化能最低的 DES-C2H2 复合物(10AAc)的相互作用。
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Journal of Solution Chemistry
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