Chemical Thermodynamics and Thermal Analysis最新文献_第7页

Thermodynamic investigations on monomer and micellar interactions of promethazine/ondansetron with CTAB in aqueous solutions 异丙嗪/昂丹司琼与CTAB在水溶液中的单体和胶束相互作用热力学研究

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-08-08 DOI: 10.1016/j.ctta.2025.100210

S.D. Deosarkar , R.T. Sawale , H.N. Pawar , Vijaykumar S. More

This study investigated the volumetric and acoustic behavior of two antiemetic drugs, promethazine (PRH) and ondansetron hydrochloride (OSHD), in aqueous cetyltrimethylammonium bromide (CTAB) solutions. Apparent and partial molar volumes and compressibilities were calculated from experimental density and speed of sound data at 303.15 K and 0.101 MPa. Additionally, acoustic properties (isentropic compressibility, specific acoustic impedance, and relative association) and optical properties (refractive indices) were computed for these systems in both pre-micellar and post-micellar regions. Our findings indicate that the cationic surfactant CTAB significantly influences the drugs' hydration behavior via drug-surfactant interactions. Standard transfer volumes and compressibility results suggest that hydrophobic-hydrophobic interactions primarily dominate over ion-ion/ion-hydrophilic interactions between the drug and surfactant. The observation of the smallest partial molar volume and compressibility values, alongside large negative standard transfer properties for both drugs in the CMC region (0.0010 mol·kg⁻¹ CTAB), is indicative of binding interactions and the inclusion of PRH/OSHD drugs within the surfactant micelle. Furthermore, PRH demonstrates monomer-monomer, monomer-micellar, and mixed micellar interactions, whereas OSHD exhibits only monomer-monomer and monomer-micellar interactions with CTAB. Overall, the partial molar and standard transfer property data reveal that OSHD interacts more strongly with CTAB than PRH in aqueous solutions.

本研究研究了异丙嗪（PRH）和盐酸昂丹司琼（OSHD）两种止吐药在十六烷基三甲基溴化铵（CTAB）水溶液中的体积和声学行为。在303.15 K和0.101 MPa下，根据实验密度和声速数据计算表观摩尔体积和偏摩尔体积和可压缩性。此外，声学特性（等熵压缩性、比声阻抗和相对关联）和光学特性（折射率）也被计算在胶束前和胶束后区域。结果表明，阳离子表面活性剂CTAB通过药物与表面活性剂的相互作用显著影响药物的水化行为。标准转移体积和可压缩性结果表明，药物与表面活性剂之间的疏水-疏水相互作用主要占主导地位，而不是离子-离子/离子-亲水性相互作用。观察到两种药物在CMC区域（0.0010 mol·kg - CTAB）的最小偏摩尔体积和可压缩性值，以及大的负标准转移性质，表明表面活性剂胶束内存在结合相互作用和PRH/OSHD药物的包膜。此外，PRH表现出单体-单体、单体-胶束和混合胶束相互作用，而OSHD只表现出与CTAB的单体-单体和单体-胶束相互作用。总的来说，偏摩尔和标准转移性质数据表明，在水溶液中，OSHD与CTAB的相互作用比PRH更强。

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引用次数: 0

Thermodynamic behavior of pyrimidine derivatives on multilayer Fe crystal structure: Molecular dynamics and surface layer interaction 多层铁晶体结构上嘧啶衍生物的热力学行为：分子动力学和表面层相互作用

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-08-04 DOI: 10.1016/j.ctta.2025.100209

Ghadah H. Alwan , Maysaa A. Mohammed , Muntadher H. Al-Ameri , Amira A. Abduljaleel , Safa H. Mohammed , Hasan R. Obayes , Doaa S. El Sayed , Ali Abdullah Issa

This study aimed to evaluate the structural, electronic, and adsorption behavior of a series of O- and S-pyrimidine derivatives, substituted with NO₂, Cl, Br, and OH groups, as potential inhibitors on a designed multilayered Fe surface. A comprehensive computational approach was employed, including geometry optimization, frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses, thermodynamic calculations, molecular dynamics simulations, and Monte Carlo-based adsorption modeling. Structural optimization and packing morphology analysis were performed for Pyr 1 and Pyr 2 to assess how substituent variations influence polymorph formation and surface packing behavior on the Fe lattice. FMO and MEP results identified key active sites and indicated good system stability, particularly for Pyr 3 and Pyr 7. Thermodynamic data showed minor stability variations based on substituent type, while molecular dynamics simulations highlighted strong surface interactions for Pyr 1, Pyr 3, Pyr 5, and Pyr 7. The adsorption locator study confirmed effective adsorption and conformational adaptability of the inhibitors on the Fe surface, influenced by the nature of the substituent groups. These findings provide a theoretical foundation for the design of pyrimidine-based inhibitors targeting metal surfaces.

本研究旨在评估一系列O-和s -嘧啶衍生物的结构、电子和吸附行为，这些衍生物被NO₂、Cl、Br和OH取代，作为设计的多层铁表面上的潜在抑制剂。采用几何优化、前沿分子轨道（FMO）和分子静电势（MEP）分析、热力学计算、分子动力学模拟和基于蒙特卡罗的吸附模型等综合计算方法。对Pyr 1和Pyr 2进行了结构优化和堆积形态分析，以评估取代基变化如何影响铁晶格上的多晶形成和表面堆积行为。FMO和MEP结果确定了关键的活性位点，并表明了良好的体系稳定性，特别是Pyr 3和Pyr 7。热力学数据显示基于取代基类型的稳定性变化较小，而分子动力学模拟显示Pyr 1， Pyr 3， Pyr 5和Pyr 7具有强的表面相互作用。吸附定位研究证实了抑制剂在Fe表面的有效吸附和构象适应性，受取代基性质的影响。这些发现为设计基于嘧啶的金属表面抑制剂提供了理论基础。

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引用次数: 0

Additive single atom values for thermodynamics V: Lattice energies for ionic solids 热力学的加性单原子值V：离子固体的晶格能

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-07-31 DOI: 10.1016/j.ctta.2025.100208

Leslie Glasser

Additive single Atom Sums provide a simple zero order predictive method for the values of standard thermodynamic quantities such as formula unit volumes, entropies, enthalpies, and so forth, relying on linear correlations between the predictions and their referenced values. However, no wide-ranging linear lattice energy correlation can be established for the general class of anhydrous inorganic solids. This situation arises partly from the fact that reference lattice energies, generally determined as the closing entry in Born-Haber-Fajans (BHF) thermochemical cycles, depend on the assumption of “constrained dissociation” which takes no account of covalencies and transitions to valence states during dissociation.

Linear correlations for selected groups, such as alkali halides and minerals, are established.

Lattice energies of hydrates of the referenced inorganic solids may be determined by the addition to the lattice energy of the parent ionic solid of 54.3 kJ mol^-1 per water molecule in the hydrated solid.

The Atom Sum lattice energies are compared with theoretical values for the coinage and alkali metal halides from both the VSAM method of von Szentpaly, and the Fukui method of Kaya, et al.

可加性单原子和为标准热力学量（如公式单位体积、熵、焓等）的值提供了一种简单的零阶预测方法，依赖于预测值与其参考值之间的线性相关性。然而，对于一般类别的无水无机固体，不能建立广泛的线性晶格能量关联。出现这种情况的部分原因是，参考晶格能通常被确定为Born-Haber-Fajans （BHF）热化学循环的结束入口，它依赖于“约束离解”的假设，而这种假设不考虑在离解过程中共价和向价态的转变。对选定的类群，如碱卤化物和矿物，建立了线性相关性。参考无机固体水合物的晶格能可以通过在水合固体中每个水分子的母体离子固体的晶格能（54.3 kJ mol-1）的加法来确定。利用von Szentpaly的VSAM方法和Kaya等人的Fukui方法，将原子和晶格能与铸币卤化物和碱金属卤化物的理论值进行了比较。

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引用次数: 0

Solid-phase relations in the FeSe-Ga2Se3-Se system and thermodynamic investigation of the FeGa2Se4 compound and (FeSe)1-х(Ga2Se3)х solid solutions FeSe-Ga2Se3- se体系固相关系及FeGa2Se4化合物与（FeSe）1- - (Ga2Se3) - -固溶体的热力学研究

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-07-27 DOI: 10.1016/j.ctta.2025.100207

Faik M. Mammadov , Dunya M. Babanly , Samira Z. Imamaliyeva , Ilaha F. Huseynova , Mykola V. Moroz , Vusala A. Abbasova , Ikhtiyar B. Bakhtiyarly , Mahammad B. Babanly

The iron-gallium chalcogenides are promising materials for application in sustainable energy. This work aimed to investigate the solid-phase relations in the Fe-Ga-Se system in the FeSe-Ga₂Se₃-Se compositions area and the thermodynamic properties of ternary phases. Based on the experimental results and using literature data on boundary systems, the diagram of solid-phase equilibria of the above pointed composition range at room temperature was constructed. It was obtained that the solid solutions based on Ga₂Se₃ and FeGa₂Se₄ are in stable tie-lines with elemental selenium.

For the thermodynamic study, the following reversible concentration cells (-) Fe(s.) | glycerol + KCl+FeCl₂ | (Fe in alloy) (+) were assembled and their electromotive forces (EMF) were measured between 300–450 K temperature interval.

The relative partial molar Gibbs energy, enthalpy, and entropy of iron in the alloys were calculated using the linear equations of the temperature dependences of the EMF in the various phase areas of the FeSe-Ga₂Se₃-Se system that were obtained from these EMF observations. The standard thermodynamic functions of formation and standard entropies of the FeGa₂Se₄ compound and (FeSe)_1-х(Ga₂Se₃)_х (

\bar{x}

= 0,55; 0,8; 0,9) solid solutions were computed from the given partial molar quantities using thermodynamic data for Ga₂Se₃ and the solid-phase equilibria diagram.

铁镓硫属化合物是一种很有前景的可持续能源材料。本工作旨在研究Fe-Ga-Se体系中FeSe-Ga2Se3-Se组成区域的固相关系以及三元相的热力学性质。在实验结果的基础上，利用边界系统的文献数据，构建了上述特定组成范围的室温固相平衡图。结果表明，Ga2Se3和FeGa2Se4固溶体与元素硒呈稳定的系结关系。为了进行热力学研究，组装了以下可逆浓度池（-）Fe(s.) |甘油+ KCl+FeCl2 |（合金中的Fe）（+），并在300-450 K温度区间测量了它们的电动势（EMF）。利用电动势在FeSe-Ga2Se3-Se体系各相区的温度依赖性线性方程，计算了合金中铁的相对偏摩尔吉布斯能、焓和熵。FeGa2Se4化合物和（FeSe）的标准生成热力学函数和标准熵1- _ (Ga2Se3) _ (x¯= 0,55；0, 8;根据Ga2Se3的热力学数据和固相平衡图，从给定的偏摩尔量计算出了Ga2Se3的固溶体。

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引用次数: 0

Simple Correlations for Heat Capacity and Thermal Conductivity of Undefined Petroleum Liquid Fractions 未定义石油液体馏分的热容和导热系数的简单关系式

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-07-26 DOI: 10.1016/j.ctta.2025.100205

Carl-Martin Carstensen

The black oil equation of state has for the last century been integral for modelling fluid behaviour in the petroleum industry. Despite the rise of compositional approaches, the black oil equation of state remains widely used in reservoir and process simulations. Traditionally, black oil modelling focuses on the volumetric behaviour of fluids, but it also requires thermophysical properties like heat capacity and thermal conductivity. This study introduces novel empirical correlations for pressure and temperature dependent isobaric specific heat capacity and thermal conductivity of undefined petroleum liquid fractions. Although pressure has a minimal impact on heat capacity, it significantly affects thermal conductivity, making it an essential parameter to include. Four correlations were developed: two for each property, with one set based on in situ density and the other on specific gravity. Statistical analysis reveals that the correlations using in situ density offer higher accuracy. These new correlations outperform existing models, providing a reliable calculation method in early project phases and screening tasks within chemical and process engineering.

在过去的一个世纪里，黑油状态方程一直是石油工业中模拟流体行为的不可或缺的工具。尽管组分方法的兴起，黑油状态方程仍然广泛应用于油藏和过程模拟。传统上，黑油建模侧重于流体的体积行为，但它也需要热物理性质，如热容量和导热系数。本研究引入了压力和温度相关的等压比热容和导热系数的新经验关联。虽然压力对热容的影响很小，但它对热导率的影响很大，使其成为一个必要的参数。开发了四个相关性：每个属性两个，其中一组基于原位密度，另一组基于比重。统计分析表明，利用原位密度进行相关分析具有较高的准确性。这些新的相关性优于现有的模型，为早期项目阶段和化学和工艺工程中的筛选任务提供了可靠的计算方法。

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引用次数: 0

The role of lighter oil components on CO2-induced swelling and pressure decay dynamics under reservoir conditions 在储层条件下，轻质油组分对co2诱导膨胀和压力衰减动力学的影响

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-07-08 DOI: 10.1016/j.ctta.2025.100204

Bilal Zulfiqar , Moh’d Amro , Helmut Geistlinger

CO₂ injection into geological formations is considered as technologically advanced and economically feasible approach that combines both enhanced oil recovery (EOR) and CO₂ sequestration. The composition of crude oil, in particular the distinction between its lighter and heavier components, plays an important role in controlling the essential physico-chemical properties such as volume increase, miscibility, solubility, density change, diffusion, interfacial tension, and their complex interrelationship. To the best of our knowledge, this is the first systematic study conducted to investigate the impact of lighter crude oil components on oil swelling phenomena and pressure decay dynamics in a CO₂-crude oil system at elevated pressures and temperatures encountered in reservoirs, using combined micro-CT-, pressure-decay experiments and modeling.

We proposed a conceptual model which assumes that the phenomena of CO₂-induced oil volume increase is controlled by the proportion of lighter components (C₁-C₁₀) in crude oil, and consistently explains the time dependence of the oil volume increase. Our micro-CT experimental results verify this model and demonstrate that the oil volume increases with an increase in the lighter components in crude oil. The thickness of the oil layer (volumetric increase) increased significantly from 1.8 mm to 10.2 mm by varying the lighter components in the oil from 20 wt % to 100 wt %. An ordered short-chain alkane-CO₂-alkane structure forms at the CO₂-crude oil interface through CO₂ binding bridges and increases the oil volume until the CO₂-crude oil system reaches partitioning equilibrium.

Concurrently, we conducted independent pressure decay analysis and evaluated key kinetic parameters for varying compositions of crude oil. With an increasing proportion of lighter components in the crude oil, we observed a significant increase in the concentration profile of dissolved CO₂ within the crude oil phase, and the partition equilibrium shifted toward higher dissolved CO₂ concentrations. The Henry constant markedly decreased from 11.3 to 2.4 as the percentage of lighter components in the crude oil increased from 20 wt % to 100 wt %. The diffusion coefficient remained nearly constant, i.e., insensitive to variations in the lighter crude oil components. From a broader perspective, our comprehensive study of crude oil swelling due to CO₂ injection has profound relevance in optimizing CO₂-EOR strategies and enhancing CO₂ sequestration efficiency.

向地层中注入二氧化碳被认为是一种技术先进、经济可行的方法，它结合了提高石油采收率（EOR）和二氧化碳封存。原油的组成，特别是其轻质组分和重质组分之间的区别，在控制基本的物理化学性质（如体积增加、混相性、溶解度、密度变化、扩散、界面张力及其复杂的相互关系）方面起着重要作用。据我们所知，这是首次采用微型ct、压力衰减实验和建模相结合的方法，系统地研究了在油藏中遇到的高温高压下，轻质原油组分对co2 -原油系统中油膨胀现象和压力衰减动力学的影响。我们提出了一个概念模型，该模型假设co2引起的油体积增加现象受原油中较轻组分（C1-C10）的比例控制，并一致地解释了油体积增加的时间依赖性。我们的微型ct实验结果验证了这一模型，并表明原油中较轻组分的增加会增加原油体积。通过将油中较轻的成分从20% wt %增加到100% wt %，油层的厚度（体积增加）从1.8 mm显著增加到10.2 mm。通过CO2结合桥，在CO2-原油界面形成有序的短链烷烃-CO2-烷烃结构，使原油体积增大，直至CO2-原油体系达到分配平衡。同时，我们进行了独立的压力衰减分析，并评估了不同成分原油的关键动力学参数。随着轻质组分在原油中所占比例的增加，原油相中溶解CO2的浓度分布显著增加，分配平衡向高溶解CO2浓度方向转移。随着原油中轻质组分的比例从20% wt %增加到100% wt %，亨利常数从11.3下降到2.4。扩散系数几乎保持不变，即对轻质原油组分的变化不敏感。从更广泛的角度来看，我们对原油因CO2注入而膨胀的综合研究对于优化CO2- eor策略和提高CO2固存效率具有深远的意义。

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引用次数: 0

Physicochemical investigation of N-ethyl-2-pyrrolidone with ethanolamine and diethanolamine systems at different temperatures 不同温度下n -乙基-2-吡咯烷酮与乙醇胺和二乙醇胺体系的理化研究

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-06-30 DOI: 10.1016/j.ctta.2025.100203

Anjali Awasthi

The physicochemical properties such as intermolecular free length

(L_{f})

, Debye temperature

(θ_{D})

, pseudo-Gruneisen parameter (

Γ)

, isobaric thermal expansivity

(α)

and internal pressure

(P_{i n})

were estimated for binary mixtures of N-ethyl-2-pyrrolidone with ethanolamine and diethanolamine, over the entire composition range and at temperatures 293.15, 303.15, 313.15 and 323.15 K. The deviation in ultrasonic speed

(Δ u)

, excess intermolecular free length

(L_{f}^{E})

, excess acoustic impedance

(Z^{E})

, excess Debye temperature

(θ_{D}^{E})

, excess pseudo-Gruneisen parameter

(Γ^{E})

and excess isobaric thermal expansivity

(α^{E}

) were also calculated. The variations of these parameters with concentration and temperature were discussed to elucidate molecular interactions due to physical, chemical and structural effects between the unlike molecules of the binary system. Several theoretical models viz. Van Dael’s ideal mixing relation, Nomoto’s relation, Schaaffs’ Collision Factor Theory, Impedance relation and Junjie’s method were also used to estimate ultrasonic speeds of the binary mixtures.

在293.15、303.15、313.15和323.15 K的温度下，计算了n -乙基-2-吡咯烷酮与乙醇胺和二乙醇胺二元混合物在整个组成范围内的物理化学性质，如分子间自由长度（Lf）、Debye温度（θD）、伪gruneisen参数（Γ）、等压热膨胀系数（α）和内压（Pin）。计算了超声速度（Δu）、过量分子间自由长度（LfE）、过量声阻抗（ZE）、过量德拜温度（θDE）、过量伪gruneisen参数（ΓE）和过量等压热膨胀系数（αE）的偏差。讨论了这些参数随浓度和温度的变化，以阐明二元体系中不同分子之间由于物理、化学和结构效应而产生的分子相互作用。利用Van Dael的理想混合关系、Nomoto关系、Schaaffs碰撞因子理论、阻抗关系和Junjie方法等理论模型对二元混合物的超声速度进行了估计。

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引用次数: 0

Thermodynamic behavior and related phase transitions in SeTeSn and SeTeSnM (M = Ge, In, Pb, and Sb) chalcogenide glass ceramics SeTeSn和SeTeSnM （M = Ge, in, Pb, Sb）硫系玻璃陶瓷的热力学行为及相关相变

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-06-29 DOI: 10.1016/j.ctta.2025.100202

Kaushal Kumar Sarswat , Ishu Sharma , Neeraj Mehta

This study addresses the critical need for a deeper thermodynamic understanding of chalcogenide glass–ceramic systems by investigating Se₇₆Te₂₀Sn₂ and Se₇₈Te₂₀Sn₂M₂ (M = Ge, In, Pb, Sb) alloys. Although previous research has focused on thermal stability and crystallization behavior, limited attention has been given to the systematic analysis of specific heat behavior and its kinetic correlations near the glass transition temperature (T_g). While prior studies have emphasized thermal stability and crystallization, this work focuses on the composition-dependent evolution of specific heat (C_p) across the glass transition temperature (T_g). Differential scanning calorimetry (DSC) was employed under non-isothermal conditions to evaluate the specific heat (C_p) and derive associated thermodynamic parameters: enthalpy (H), entropy (S), and Gibbs free energy (G).

Two novel kinetic–thermodynamic correlations were identified: (i) a linear relationship between the rate of conversion change Δ(dα/dT) and logβ, and (ii) a direct correlation between the specific heat jump (ΔC_p) and logβ. These results offer new insights into how heating rate influences thermal transitions. The thermodynamic profiles of C_p, H, S, and G exhibit continuous transition characteristics, indicating that T_g functions as a dynamic threshold rather than a sharp boundary. This work contributes to a deeper understanding of glass transition phenomena and provides a framework for tailoring phase-change behavior in functional chalcogenide materials.

本研究通过研究Se76Te20Sn2和Se78Te20Sn2M2 （M = Ge, In, Pb, Sb）合金，解决了对硫系玻璃陶瓷体系更深入的热力学理解的关键需求。虽然以往的研究主要集中在热稳定性和结晶行为上，但对玻璃化转变温度（Tg）附近比热行为及其动力学相关性的系统分析关注有限。虽然先前的研究强调热稳定性和结晶性，但本研究的重点是在玻璃化转变温度（Tg）上比热（Cp）的成分依赖演化。采用差示扫描量热法（DSC）在非等温条件下计算比热（Cp），并得出相关的热力学参数：焓(H)、熵(S)和吉布斯自由能(G)。发现了两个新的动力学-热力学相关性：(i)转换变化率Δ（dα/dT）与logβ之间的线性关系，以及（ii）比热跳（ΔCp）与logβ之间的直接关系。这些结果为加热速率如何影响热转变提供了新的见解。Cp、H、S和G的热力学分布呈现连续转变特征，表明Tg是一个动态阈值，而不是一个尖锐的边界。这项工作有助于更深入地了解玻璃化转变现象，并为定制功能硫系材料的相变行为提供了一个框架。

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引用次数: 0

CO2 solubility in MEA and AMP aqueous solutions: Experimental liquid compositions and modeling of the liquid and the vapor phase using the CPA equation of state and the modified Kent-Eisenberg model CO2在MEA和AMP水溶液中的溶解度：实验液体组成和使用CPA状态方程和改进的Kent-Eisenberg模型的液气相建模

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-06-28 DOI: 10.1016/j.ctta.2025.100201

Niki Gerasimou, Ioannis Tsivintzelis

The solubility of CO₂ in 30 % wt. aqueous ethanolamine (MEA) and 2-amino-2-methyl-1-propanol (AMP) solutions was experimentally investigated. The experimental data are in satisfactory agreement with literature data for MEA at 313 and 333 K and for AMP at 313, 323 and 333 K. The investigated CO₂-amine-water systems were modeled using the modified Kent-Eisenberg (KE) model and the Cubic plus Association (CPA) equation of state coupled with the pseudochemical reaction approach. Initially, the models’ calculations were evaluated against the experimental data of this study. It was shown that both models result in satisfactory correlations of the CO₂ solubility in the liquid solvent. Subsequently, their prediction ability was evaluated against the limited literature data for the vapor phase compositions. It was shown that both models predict a low amine mole fraction in the vapor phase (10^–2 - 10^–4) in accordance with the experimental data. However, the performance of the modified KE model, although based on several simplifications, is in most cases better than the performance of CPA, revealing that the pseudochemical reaction approach is a severe simplification that has an important effect on the prediction ability of the model. Such models’ comparison also reveals that the chemical equilibrium outweighs any contribution of physical interactions affecting the phase equilibrium.

研究了CO2在30% wt水溶液乙醇胺（MEA）和2-氨基-2-甲基-1-丙醇（AMP）溶液中的溶解度。313和333 K的MEA和313、323和333 K的AMP的实验数据与文献数据吻合较好。采用改进的Kent-Eisenberg （KE）模型和Cubic + Association （CPA）状态方程结合假化学反应方法对co2 -胺-水体系进行了建模。首先，根据本研究的实验数据对模型的计算结果进行了评估。结果表明，两种模型对CO2在液态溶剂中的溶解度均有满意的相关性。随后，根据有限的气相组成文献数据对其预测能力进行了评价。结果表明，两种模型均预测气相（10-2 - 10-4）中胺的摩尔分数较低。然而，修正后的KE模型的性能虽然基于多次简化，但在大多数情况下优于CPA的性能，这表明假化学反应方法是一种严重的简化，对模型的预测能力有重要影响。这些模型的比较也揭示了化学平衡超过了影响相平衡的物理相互作用的任何贡献。

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引用次数: 0

New model of brine viscosity in multicomponent systems, in the temperature range of 298.15 to 313.15 K 在298.15 ~ 313.15 K温度范围内，建立了多组分体系中卤水粘度的新模型

Chemical Thermodynamics and Thermal Analysis

Pub Date : 2025-06-09 DOI: 10.1016/j.ctta.2025.100199

Andrés Soto-Bubert , Laura Spinelli , Claudio Suarez , Satheeshkumar Rajendran , Roberto Acevedo

The present study proposes models to establish the viscosity of binary, ternary and higher order brines, using mathematical adjustments inspired by extended model of Jones-Dole, where the viscosity is dependent on the temperature and molality of the dissolved solute at atmospheric pressure. The binary systems in aqueous solutions under study are Potassium Fluoride (KF-H₂O), Potassium Chloride (KCl-H₂O)_, Sodium Chloride (

N a C l - H_{2} O

), Magnesium Sulphate (MgSO₄H₂O), Calcium Chloride (CaCl2-H2O), Magnesium Chloride

(

M g C l_{2} - H_{2} O

) and Sodium Sulphate

(N a_{2} S O_{4} - H_{2} O)

. In the ternary case, the models studied are

K C l - N a C l - H_{2} O

and

M g S O_{4} - N a C l - H_{2} O

in the temperature range

298.15 - 313.15 K

. Viscosity models are made for binary systems, which allow the generation of ternary and higher order models incorporating couplings. A five-component model_,

(K C l - M g S O_{4} - N a_{2} S O_{4} - N a C l - H_{2} O)

is constructed showing reasonable fit with experimental data available for ideal cases (low concentrations). A general model for "n" components is proposed. It is possible to check the effectiveness and accuracy of these models, estimating their error expressed as %AAD and comparing their results with mathematical models reported in the literature such as those of Hazim Qiblawey (Jones Dole extended) and Laliberté used for such solutions. The proposed model can be extended to more than three components in continuous variable of composition and temperature, using experimental data reported in the literature. The proposed models allow to model the viscosities of the brines under study with a maximum error expressed as %AAD (average absolute deviation) of 2 % in all cases studied. In the ternary c

本研究提出了建立二元、三元和高阶盐水粘度的模型，利用Jones-Dole扩展模型的数学调整，其中粘度依赖于大气压下溶解溶质的温度和质量摩尔浓度。研究水溶液中的二元体系为氟化钾（KF-H2O）、氯化钾（KCl-H2O）、氯化钠（NaCl -H2O）、硫酸镁（MgSO4H2O）、氯化钙（CaCl2-H2O）、氯化镁（MgCl2 -H2O）和硫酸钠（Na2SO4 -H2O）。在298.15 ~ 313.15K的温度范围内，研究了KCl−NaCl−H2O和MgSO4−NaCl−H2O模型。粘度模型是二元系统，它允许生成三元和高阶模型结合耦合。建立了一个五组分模型（KCl−MgSO4−Na2SO4−NaCl−H2O），该模型与理想情况（低浓度）下的实验数据吻合较好。提出了“n”个分量的一般模型。可以检查这些模型的有效性和准确性，估计其误差表示为%AAD，并将其结果与文献中报道的数学模型进行比较，例如Hazim qiblawy （Jones Dole扩展）和lalibert用于此类解决方案的数学模型。利用文献报道的实验数据，该模型可以扩展到组成和温度连续变量中的三个以上组分。所提出的模型允许模拟所研究的盐水的粘度，在所有研究的情况下，最大误差表示为%AAD（平均绝对偏差）为2%。在三元情况下，使用耦合函数时的误差为<； 2% AAD。

{"title":"New model of brine viscosity in multicomponent systems, in the temperature range of 298.15 to 313.15 K","authors":"Andrés Soto-Bubert , Laura Spinelli , Claudio Suarez , Satheeshkumar Rajendran , Roberto Acevedo","doi":"10.1016/j.ctta.2025.100199","DOIUrl":"10.1016/j.ctta.2025.100199","url":null,"abstract":"<div><div>The present study proposes models to establish the viscosity of binary, ternary and higher order brines, using mathematical adjustments inspired by extended model of Jones-Dole, where the viscosity is dependent on the temperature and molality of the dissolved solute at atmospheric pressure. The binary systems in aqueous solutions under study are Potassium Fluoride (KF-H<sub>2</sub>O), Potassium Chloride (KCl-H<sub>2</sub>O)<sub>,</sub> Sodium Chloride (<span><math><mrow><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span>), Magnesium Sulphate (MgSO<sub>4<img></sub>H<sub>2</sub>O), Calcium Chloride (CaCl2-H2O), Magnesium Chloride</div><div>(<span><math><mrow><mi>M</mi><mi>g</mi><mi>C</mi><msub><mi>l</mi><mn>2</mn></msub><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span>) and Sodium Sulphate <span><math><mrow><mo>(</mo><mrow><mi>N</mi><msub><mi>a</mi><mn>2</mn></msub><mi>S</mi><msub><mi>O</mi><mn>4</mn></msub><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow><mo>)</mo></mrow></math></span>. In the ternary case, the models studied are <span><math><mrow><mi>K</mi><mi>C</mi><mi>l</mi><mo>−</mo><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span> and <span><math><mrow><mi>M</mi><mi>g</mi><mi>S</mi><msub><mi>O</mi><mn>4</mn></msub><mo>−</mo><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span> in the temperature range <span><math><mrow><mn>298.15</mn><mo>−</mo><mn>313.15</mn><mi>K</mi></mrow></math></span>. Viscosity models are made for binary systems, which allow the generation of ternary and higher order models incorporating couplings. A five-component model<sub>,</sub> <span><math><mrow><mo>(</mo><mrow><mi>K</mi><mi>C</mi><mi>l</mi><mo>−</mo><mi>M</mi><mi>g</mi><mi>S</mi><msub><mi>O</mi><mn>4</mn></msub><mo>−</mo><mi>N</mi><msub><mi>a</mi><mn>2</mn></msub><mi>S</mi><msub><mi>O</mi><mn>4</mn></msub><mo>−</mo><mi>N</mi><mi>a</mi><mi>C</mi><mi>l</mi><mo>−</mo><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow><mo>)</mo></mrow></math></span>is constructed showing reasonable fit with experimental data available for ideal cases (low concentrations). A general model for \"n\" components is proposed. It is possible to check the effectiveness and accuracy of these models, estimating their error expressed as %AAD and comparing their results with mathematical models reported in the literature such as those of Hazim Qiblawey (Jones Dole extended) and Laliberté used for such solutions. The proposed model can be extended to more than three components in continuous variable of composition and temperature, using experimental data reported in the literature. The proposed models allow to model the viscosities of the brines under study with a maximum error expressed as %AAD (average absolute deviation) of 2 % in all cases studied. In the ternary c","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"19 ","pages":"Article 100199"},"PeriodicalIF":0.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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