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Density and Viscosity Analysis of 3-Methyl-3-pentanol and C3–C6 1-Alkanols: Employing Free Volume Theory for Viscosity Insights 3-Methyl-3-pentanol 和 C3-C6 1-Alkanols 的密度和粘度分析:运用自由体积理论洞察粘度
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-05-07 DOI: 10.1007/s10765-024-03371-x
Sanaz Gharehzadeh Shirazi

This study conducts an examination of the thermophysical properties of 3-methyl-3-pentanol alongside a series of short-chain alcohols, ranging from C3 to C6 alcohols (1-propanol through 1-hexanol), across a temperature spectrum from 293.15 K to 323.15 K. The focus of this investigation lies on the assessment of excess molar volumes and deviations in viscosity, uncovering a systematic enhancement in negative excess molar volumes as the length of the alkyl chain increases. Concurrently, viscosity analyses indicate deviations from ideality, showcasing a positive trend that diminishes with the extension of the alkyl chain. This suggests significant molecular interactions occurring between 3-methyl-3-pentanol and the examined alcohols. Further, this research incorporates the free volume theory (FVT) to draw correlations between the viscosities of both pure substances and their binary mixtures. Remarkably, the FVT demonstrates a close congruence with the experimental findings, exhibiting a maximum deviation of 2.23 % in the mixture of 3-methyl-3-pentanol and 1-hexanol. Such findings underscore the precision and utility of the FVT in elucidating the thermophysical behaviors of these mixtures, thus advancing our comprehension of their intricate molecular interactions.

本研究对 3-甲基-3-戊醇以及一系列短链醇类(从 C3 到 C6 醇类(1-丙醇到 1-己醇))在 293.15 K 到 323.15 K 的温度范围内的热物理性质进行了研究。本研究的重点在于评估过剩摩尔体积和粘度偏差,发现随着烷基链长度的增加,负过剩摩尔体积系统性地增加。与此同时,粘度分析表明,随着烷基链的延长,粘度偏离理想状态的现象呈减弱趋势。这表明 3-甲基-3-戊醇与所研究的醇类之间存在着重要的分子相互作用。此外,这项研究还结合了自由体积理论(FVT),得出了纯物质及其二元混合物粘度之间的相关性。值得注意的是,自由体积理论与实验结果非常吻合,3-甲基-3-戊醇和 1-己醇混合物的最大偏差为 2.23%。这些发现强调了 FVT 在阐明这些混合物的热物理行为方面的精确性和实用性,从而推动了我们对其错综复杂的分子相互作用的理解。
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引用次数: 0
Crossover Master Model of the Equation-of-State for a Simple Fluid: Critical Universality. 简单流体状态方程的交叉主模型:临界普遍性。
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-05-04 DOI: 10.1007/s10765-024-03359-7
Yves Garrabos, Carole Lecoutre, Samuel Marre, Inseob Hahn

We present a new extended parametric equation-of-state model for thermodynamic properties and the correlation length for a simple fluid near its liquid–gas critical point. The model involves 16 universal parameters to perfectly match 10 leading universal amplitudes of the asymptotic Ising-like limit of the critical-to-classical crossover functions calculated by Garrabos and Bervillier [Phys. Rev. E 74,021113 (2006)] from the massive renormalization scheme. The universal values of 8 Ising-like amplitude combinations are then matched exactly. The closure of the construction of parameters is determined after a careful analysis of the intrinsic limitation of parametric equations to describe the universal features at the first order of the confluent corrections-to-scaling. In the asymptotic mean-field limit, the crossover master model also reproduces the mean-field amplitude combinations except for the susceptibility case. The new model is compared with the crossover parametric model previously developed by Agayan et. al [Phys. Rev. E 64, 02615 (2001)]. The residuals from comparison with the mean crossover functions of Garrabos and Bervillier are reported to define the application range of the crossover master model to any simple fluid for which the generalized critical coordinates of the liquid–gas critical point are known.

我们提出了一种新的扩展参数状态方程模型,用于计算液气临界点附近简单流体的热力学性质和相关长度。该模型涉及 16 个通用参数,以完美匹配 Garrabos 和 Bervillier [Phys. Rev. E 74,021113 (2006)]根据大规模重正化方案计算的临界到经典交叉函数的渐近等效极限的 10 个领先通用振幅。然后,8 个类似伊辛振幅组合的普遍值完全匹配。参数构造的封闭性是在仔细分析了参数方程在描述汇合校正到尺度的一阶的普遍特征的内在限制之后确定的。在渐近平均场极限,交叉主模型也再现了平均场振幅组合,但感性情况除外。新模型与 Agayan 等人先前开发的交叉参数模型[Phys. Rev. E 64, 02615 (2001)]进行了比较。报告了与 Garrabos 和 Bervillier 的平均交叉函数比较的残差,以确定交叉主模型在已知液-气临界点广义临界坐标的任何简单流体中的应用范围。
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引用次数: 0
Characteristic Curves of Polar Fluids: (I) The Two-Center Lennard–Jones Plus Dipole Fluid 极性流体的特性曲线:(I)双中心伦纳德-琼斯加偶极子流体
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-05-04 DOI: 10.1007/s10765-024-03366-8
Hans Renneis, Simon Stephan

Brown’s characteristic curves of polar fluids were studied using molecular simulation and molecular-based equation of state. The focus was on elucidating the influence of dipole interactions and the molecule elongation on the characteristic curves. This was studied using the symmetric two-center Lennard–Jones plus point dipole (2CLJD) model fluid class. This model class has two parameters (using Lennard–Jones reduced units), namely the elongation and the dipole moment. These parameters were varied in the range relevant for real substance models that are based on the 2CLJD model class. In total, 43 model fluids were studied. Interestingly, the elongation is found to have a stronger influence on the characteristic curves compared to the dipole moment. Most importantly, the characteristic curve results for the 2CLJD fluid are fully conform with Brown’s postulates (which were originally derived for simple spherical dispersive fluids). The independent predictions from the computer experiments and the theory are found to be in reasonable agreement. From the molecular simulation results, an empirical correlation for the characteristic curves of the 2CLJD model as a function of the model parameters was developed and also applied for modeling real substances. Additionally, the intersection points of the Charles and Boyle curve with the vapor-liquid equilibrium binodal and spinodal, respectively, were studied.

利用分子模拟和基于分子的状态方程研究了极性流体的布朗特性曲线。重点是阐明偶极相互作用和分子伸长对特征曲线的影响。研究使用了对称双中心伦纳德-琼斯加点偶极子(2CLJD)流体模型类。该模型流体有两个参数(使用伦纳德-琼斯缩小单位),即伸长率和偶极矩。这些参数的变化范围与基于 2CLJD 模型类的真实物质模型相关。总共研究了 43 种模型流体。有趣的是,与偶极矩相比,伸长率对特征曲线的影响更大。最重要的是,2CLJD 流体的特性曲线结果完全符合布朗定理(该定理最初是针对简单球形弥散流体得出的)。计算机实验和理论的独立预测结果被认为是合理一致的。根据分子模拟结果,建立了 2CLJD 模型特征曲线与模型参数函数的经验相关性,并将其应用于实际物质的建模。此外,还研究了查尔斯曲线和波义耳曲线分别与汽液平衡二极值和旋极值的交点。
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引用次数: 0
Experimental Study on the Effect of Different HTF Discharges to Increase Efficiency of a Latent Heat Storage System Using a Spiral Coil Heat Exchanger with Different Fins 使用不同鳍片的螺旋盘管热交换器提高潜热储存系统效率的不同 HTF 放电效应实验研究
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-05-04 DOI: 10.1007/s10765-024-03373-9
M. Syukur L. Syahbana, Yoga Kurniawan, Ismail Ismail

The heat storage system (HHS) still faces the problem of void formation as a result of the supercooling phenomenon caused by the use of paraffin. This study was conducted to analyze the effect of HTF discharge variation in the HHS system on the increase of heat storage efficiency in both the charging and discharging processes. The prototype helical coil heat exchanger is designed, fabricated, and experimentally analyzed on 4 types of helical coils with different models of fin designs: finless helical coil, straight fin, branched fin, and crossed fin. The phase change material (PCM) used is 9 kg of commercial paraffin type. The heat transfer fluid (HTF) is SAE 20W40 oil which is heated to a temperature of 210 °C with the heat source coming from the heating element. The pump is used to circulate the HTF with an output of 10 mL·s−1, 11 mL·s−1, and 12 mL·s−1. The experimental results show that the variation of the HTF flow rate affects the melting temperature, the paraffin freezing temperature, and the power efficiency of the LHS. The highest temperature absorption by paraffin was achieved by the branch fin model at 124 °C with a discharge of 11 mL·s−1, and the highest temperature release in the Branch Fin at 90 °C with a discharge of 12 mL·s−1. The highest effective power achieved by the branched fin model with effective power of 73 % charge and 53 % discharge occurred at a discharge of 12 mL·s−1. Varying the HTF discharge makes a positive contribution to the charge/discharge pattern, so it can be used as a reference for latent heat storage models.

蓄热系统(HHS)仍然面临着因使用石蜡导致过冷现象而形成空洞的问题。本研究旨在分析 HTF 在 HHS 系统中的排量变化对提高充放电过程中的蓄热效率的影响。设计、制造了螺旋盘管热交换器原型,并对 4 种不同翅片设计型号的螺旋盘管进行了实验分析:无翅片螺旋盘管、直翅片、支翅片和交叉翅片。使用的相变材料(PCM)为 9 千克商用石蜡。导热油 (HTF) 是 SAE 20W40 机油,通过加热元件提供的热源将其加热至 210 °C。泵用于循环导热液体,输出量分别为 10 mL-s-1、11 mL-s-1 和 12 mL-s-1。实验结果表明,热固性液体流速的变化会影响熔化温度、石蜡冻结温度和 LHS 的功率效率。石蜡吸收温度最高的是 124 °C、排量为 11 mL-s-1 的分支翅片模型,而温度释放最高的是 90 °C、排量为 12 mL-s-1的分支翅片模型。在 12 mL-s-1 放电条件下,支翅式模型的有效功率最高,充电有效功率为 73%,放电有效功率为 53%。改变 HTF 的放电量对充放电模式有积极作用,因此可作为潜热存储模型的参考。
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引用次数: 0
Experimental Analysis on the Performance of MHTHS with Propylene Glycol and De Ionized Water Based Nanofluids 使用丙二醇和去离子水基纳米流体的 MHTHS 性能实验分析
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-04-30 DOI: 10.1007/s10765-024-03370-y
S. Harikrishnan, G. Sriharan, Hafiz M. Ali, M. M. Noor, G. Kumaresan

The present study aimed to evaluate the heat transfer performance of three different mixtures of propylene glycol and De ionized water-based nanofluids in a mini hexagonal tube heat sink (MHTHS), as well as the influences of particle volume fraction and temperature on the thermo physical properties of nanofluids. The three different nanoparticles such as MgO, ZnO, and Al2O3 were dispersed in a mixture of Propylene Glycol (PG) and De ionized water (DIW) at four different volume fractions of 0.01, 0.02, 0.03, and 0.04 respectively. In colder regions, propylene Glycol was used as a better heat transfer fluid in miniature devices due to its anti-freezing properties. In this study, the experiment was conducted under two conditions First, the flow rate of DIW was maintained at 20L/h and the flow rate of three different nanofluids varied from 20 L/h to 50 L/h. Secondly, mixture proportions of 20%(PG)/80% (DIW) and 40% (PG)/60% (DIW) were taken as base fluids. The measurements of thermal conductivity and viscosity were also investigated. Experiments were performed to determine the heat transfer coefficient, Nusselt number, friction factor, and pressure drop of three different nanofluids flowing in an MHTHS were also investigated. Experimental results indicate that heat transfer coefficients and Nusselt number intensify with an increase in Volume fractions and Reynolds number. Consequently, friction factor and pressure drop were also investigated. The results revealed MgO-PG (20%)/DIW (80%) with 0.04VF results in a 36.6% enhancement in heat transfer rate compared to the base fluid. The Nusselt number for MgO-PG (20%)/DIW (80%) at 0.04VF showed an enhancement of 25.6% compared to the base fluid. ZnO-PG (40%)/DIW (60%) had a higher friction factor and pressure drop than the base fluid. Finally, the Reynolds number of nanofluids for selected velocity and contour escalated with increasing temperature and decreased with higher volume fraction. By optimizing the volume fraction of MgO-PG (20%)/DIW (80%) based nanofluids, the performance and longevity of miniature devices in colder regions can be effectively enhanced by providing an efficient cooling solution.

本研究旨在评估三种不同的丙二醇和去离子水基纳米流体混合物在微型六角管散热器(MHTHS)中的传热性能,以及颗粒体积分数和温度对纳米流体热物理性质的影响。氧化镁、氧化锌和氧化铝等三种不同的纳米粒子分别以 0.01、0.02、0.03 和 0.04 四种不同的体积分数分散在丙二醇(PG)和去离子水(DIW)的混合物中。在寒冷地区,丙二醇因其防冻特性被用作微型设备中更好的导热液体。在这项研究中,实验在两种条件下进行 首先,去离子水的流速保持在 20 升/小时,三种不同纳米流体的流速从 20 升/小时到 50 升/小时不等。其次,以 20%(PG)/80%(去离子水)和 40%(PG)/60%(去离子水)的混合比例作为基液。此外,还对热导率和粘度进行了测量。还通过实验确定了在 MHTHS 中流动的三种不同纳米流体的传热系数、努塞尔特数、摩擦因数和压降。实验结果表明,传热系数和努塞尔特数随着体积分数和雷诺数的增加而增大。因此,还对摩擦因数和压降进行了研究。结果表明,与基础流体相比,MgO-PG(20%)/DIW(80%)与 0.04VF 的热传导率提高了 36.6%。在 0.04VF 条件下,MgO-PG(20%)/DIW(80%)的努塞尔特数比基本流体提高了 25.6%。ZnO-PG (40%)/DIW (60%) 的摩擦因数和压降均高于基本流体。最后,在选定的速度和轮廓下,纳米流体的雷诺数随温度升高而增加,随体积分数升高而降低。通过优化基于 MgO-PG (20%)/DIW (80%) 的纳米流体的体积分数,可提供高效的冷却解决方案,从而有效提高寒冷地区微型设备的性能和寿命。
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引用次数: 0
Investigating the Density and Viscosity of 3-Ethyl-3-Pentanol and Short-Chain 1-Alkanol: A Free Volume Theory Approach 研究 3-乙基-3-戊醇和短链 1-烷醇的密度和粘度:自由体积理论方法
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-04-29 DOI: 10.1007/s10765-024-03369-5
Mohammad Almasi

In this research, we explored the thermophysical characteristics of 3-ethyl-3-pentanol in combination with a selection of short-chain alcohols, specifically from C3 to C6 (1-propanol to 1-hexanol), over a range of temperatures from 293.15 K to 323.15 K. The exploration primarily focuses on examining both the excess molar volumes and viscosity deviations, revealing a consistent increase in negative excess molar volumes with the elongation of the alkyl chain. At the same time, an examination of viscosity presents deviations from expected ideals, displaying a positive pattern that lessens as the alkyl chain lengthens. This points to notable molecular interactions taking place among 3-ethyl-3-pentanol and the alcohols under study. Moreover, the study employed Free Volume Theory (FVT) to establish connections between the viscosities of both the individual substances and their combined mixtures. Notably, FVT closely matches our experimental data, with the largest difference seen being a 1.94% deviation in the mixture of 3-ethyl-3-pentanol and 1-pentanol. These results highlight the accuracy and relevance of FVT in providing insight into the viscosity of these mixtures, thereby deepening our understanding of their complex molecular dynamics.

在这项研究中,我们探索了 3-乙基-3-戊醇在 293.15 K 至 323.15 K 的温度范围内与精选的短链醇类(特别是从 C3 到 C6(1-丙醇到 1-己醇))结合使用时的热物理特性。探索主要集中在检查过剩摩尔体积和粘度偏差上,结果表明随着烷基链的延长,负过剩摩尔体积持续增加。与此同时,对粘度的研究也发现了与预期理想值的偏差,显示出一种随着烷基链的延长而减小的正模式。这表明 3-乙基-3-戊醇和所研究的醇类之间发生了显著的分子相互作用。此外,研究还采用了自由体积理论(FVT)来建立单个物质及其组合混合物粘度之间的联系。值得注意的是,自由体积理论与我们的实验数据非常吻合,最大的差异是 3-ethyl-3-pentanol 和 1-pentanol 混合物中 1.94% 的偏差。这些结果凸显了 FVT 在深入了解这些混合物粘度方面的准确性和相关性,从而加深了我们对其复杂分子动力学的理解。
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引用次数: 0
Characteristic Curves of Polar Fluids: (II) The Two-Center Lennard–Jones Plus Quadrupole Fluid 极性流体的特性曲线:(II)双中心伦纳德-琼斯加四极流体
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-04-25 DOI: 10.1007/s10765-024-03367-7
Hans Renneis, Simon Stephan

A systematic study of Brown’s characteristic curves of the two center Lennard–Jones plus point quadrupole (2CLJQ) fluid was carried out using molecular simulation and molecular-based equation of state (EOS) modeling. The model parameters (elongation and quadrupole moment) were varied systematically covering the range relevant for real fluid models. In total, 36 model fluids were studied. The independent predictions from the EOS and the computer experiments are found to be in very good agreement. Based on these results, the influence of the quadrupole moment on the fluid behavior at extreme conditions is elucidated. The quadrupole interactions are found to have a surprisingly minor influence on the extreme state fluid behavior. In particular, for the Amagat curve, the quadrupole moment is found to have an almost negligible influence in a wide temperature range. The results also provide new insights into the applicability of the corresponding states principle, which is compared to other molecular property features. Interestingly, for a wide range of quadrupole moments, the fluid behavior at extreme conditions is conform with the corresponding states principle—opposite to the influence of other molecular features. This is attributed to the symmetry of the quadrupole interactions. Moreover, an empirical correlation for the characteristic curves was developed as a global function of the model parameters and tested on real substance models. Additionally, the applicability of Batschinski’s linearity law for the Zeno curve was assessed using the results for the 2CLJQ fluid.

利用分子模拟和基于分子状态方程(EOS)的建模方法,对双中心伦纳德-琼斯加点四极(2CLJQ)流体的布朗特性曲线进行了系统研究。模型参数(伸长率和四极矩)在与实际流体模型相关的范围内进行了系统变化。总共研究了 36 种模型流体。研究发现,EOS 和计算机实验的独立预测结果非常一致。基于这些结果,阐明了四极矩在极端条件下对流体行为的影响。结果发现,四极相互作用对极端状态下流体行为的影响出奇地小。特别是在阿马加特曲线上,发现在很宽的温度范围内,四极矩的影响几乎可以忽略不计。研究结果还为相应状态原理的适用性提供了新的见解,并将其与其他分子性质特征进行了比较。有趣的是,在很宽的四极矩范围内,流体在极端条件下的行为符合相应状态原理--与其他分子特征的影响相反。这归因于四极相互作用的对称性。此外,作为模型参数的全局函数,还开发了特征曲线的经验相关性,并在实际物质模型上进行了测试。此外,还利用 2CLJQ 流体的结果评估了巴特钦斯基线性定律对泽诺曲线的适用性。
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引用次数: 0
Utilization of a High-Pressure Vibrating Tube Densimeter for Liquids at Temperatures Down to 100 K 利用高压振动管密度计测量温度低至 100 K 的液体
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-04-19 DOI: 10.1007/s10765-024-03357-9
Nils von Preetzmann, Daniel Zipplies, Roland Span, Markus Richter

A high-pressure vibrating tube densimeter, specified by the manufacturer for temperatures from (263 to 473) K at pressures up to 140 MPa, was tested at temperatures down to 100 K and from vacuum to pressures up to 10 MPa. To verify the functionality and overall performance under these conditions, the densimeter was calibrated with measurements under vacuum as well as methane and propane as reference fluids. The calibration range is T = (120 to 200) K at pressures from (2.0 to 10.0) MPa. To evaluate the recorded data, two established calibration models were used to describe the dependence of the densimeter's oscillation period on the investigated reference fluids' temperature, pressure, and density. The experiments showed that the vibrating tube densimeter is operational even at temperatures down to 100 K, but exhibits a shift of its vacuum resonance when subjected to thermal cycling at temperatures below 180 K. Accordingly, the calibration models were modified with respect to how the vacuum resonance is considered. Then, the determined calibration parameters reproduce the densities of the reference fluids within ± 0.10 kg·m−3 for the calibration model that performed better for the present study. Measurements on pure ethane and argon validate the calibration of the densimeter. Here, the densities are within (− 0.47 to 0.16) kg·m−3 of values calculated with the respective reference equation of state. The estimated combined expanded uncertainty (k = 2) in density for the validation measurements ranges from (0.52 to 1.13) kg·m−3 or is less than 0.1 % for liquid densities.

高压振动管式密度计的制造商规定其适用温度为 (263 至 473) K,压力高达 140 兆帕,我们对其进行了测试,温度低至 100 K,压力从真空到高达 10 兆帕。为了验证密度计在这些条件下的功能和整体性能,密度计在真空以及甲烷和丙烷作为参比流体的条件下进行了校准。校准范围为 T = (120 至 200) K,压力为 (2.0 至 10.0) MPa。为了评估记录的数据,使用了两个已建立的校准模型来描述密度计的振荡周期与所研究的参比流体的温度、压力和密度之间的关系。实验表明,振动管式密度计即使在低至 100 K 的温度下也能正常工作,但在低于 180 K 的温度下进行热循环时,其真空共振会发生偏移。然后,所确定的校准参数再现了参考液体的密度,在± 0.10 kg-m-3范围内,该校准模型在本研究中表现较好。对纯乙烷和氩气的测量验证了密度计的校准。在这里,密度在用各自的参考状态方程计算值的(- 0.47 至 0.16)kg-m-3 范围内。验证测量的密度综合扩大不确定度 (k = 2) 估计范围为 (0.52 至 1.13) kg-m-3,或小于液体密度的 0.1%。
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引用次数: 0
Advances in Falling-Cylinder Viscometry: A Comprehensive Review 落筒粘度测量法的进展:全面回顾
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-04-19 DOI: 10.1007/s10765-024-03356-w
Jean-Luc Daridon, Jean-Patrick Bazile, Guillaume Galliero

This paper focuses on falling-cylinder viscometry, a commonly used method for measuring viscosity due to its simplicity and versatility. The review explores the development of falling-cylinder viscometers, with an emphasis on their adaptability to high-pressure environment. The theoretical foundation for an ideal falling cylinder in a fluid within a rigid tube is discussed, addressing limitations arising from geometry, eccentricity, non-verticality, and entrance/exit effects. Critical Reynolds number and transient regime, are also examined. Practical aspects, including sinker design, working equations, calibration, as well as temperature and pressure influences on the constant apparatus, are discussed. By critically assessing these aspects, this review provides insights and recommendations for the effective application of falling-cylinder viscometry in both scientific and industrial contexts.

本文重点介绍下降圆筒粘度计,这是一种测量粘度的常用方法,因为它简单、通用。综述探讨了下降圆筒粘度计的发展,重点是其对高压环境的适应性。文章讨论了刚性管内流体中理想落筒的理论基础,解决了几何形状、偏心率、非垂直度和入口/出口效应带来的限制。此外,还研究了临界雷诺数和瞬态机制。还讨论了实际问题,包括沉降片设计、工作方程、校准以及温度和压力对恒定仪器的影响。通过对这些方面的批判性评估,本综述为在科学和工业领域有效应用落筒粘度测量法提供了见解和建议。
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引用次数: 0
Prediction of Greenhouse Gas Solubility in Eutectic Solvents Using COSMO-RS 利用 COSMO-RS 预测温室气体在共晶溶剂中的溶解度
IF 2.5 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-04-16 DOI: 10.1007/s10765-024-03363-x
Fernanda Paludetto Pelaquim, Sérgio M. Vilas-Boas, Débora Costa do Nascimento, Pedro J. Carvalho, Antonio Marinho Barbosa Neto, Mariana Conceição da Costa

Over the past few years, eutectic solvents (ESs) have drawn the scientific community's attention because they are usually more environmentally friendly than traditional organic solvents. One of the applications of ESs is in the gas capture field, where they are considered promising absorbers to replace amine- (MEA, DEA, or MDEA processes), methanol- (Rectisol process), dimethyl ethers of polyethylene glycol- (Selexol process), N-methyl-2-pyrrolidone- (Purisol process), propylene carbonate- (Fluor solvent process), or morpholine-based (Morphysorb process) solvents on CO2 capture from the atmosphere. Although several studies have reported experimental gas solubility data in ESs, especially for CO2, only a few existing options are covered. In fact, resorting to experimental methods to obtain the solubility data seems unfeasible considering the vast number of possible eutectic mixtures. Therewith, theoretical predictions of gas solubility in ESs are valuable for the fast pre-screening of prospective solvents. In this work, the ability of the thermodynamic model COSMO-RS to represent solubility data of CO2, CH4, and H2S in 17 choline chloride-based (ChCl) ESs was evaluated. The experimental data were collected from the literature at different molar ratios, at 298.15 K or 313.15 K, and in the pressure range from 1 to 125 bar. COSMO-RS offers a qualitative description of these gases' solubility, which was expected due to the model's fully predictive character. To improve the CO2 and CH4 solubility data description, a temperature–pressure-dependent correction was applied to the COSMO-RS predictions for these gases, offering a global average relative deviation of 15%.

在过去几年中,共晶溶剂(ES)引起了科学界的关注,因为它们通常比传统有机溶剂更环保。ESs 的应用领域之一是气体捕获领域,它们被认为是很有前途的吸收剂,可以取代胺类(MEA、DEA 或 MDEA 工艺)、甲醇类(Rectisol 工艺)、聚乙二醇二甲醚类(Selexol 工艺)、N-甲基-2-吡咯烷酮类(Purisol 工艺)、碳酸丙烯类(Fluor 溶剂工艺)或吗啉类(Morphysorb 工艺)溶剂,用于从大气中捕获二氧化碳。虽然有几项研究报告了气体在 ES 中的实验溶解度数据,特别是 CO2 的溶解度,但只涉及了少数现有的选择。事实上,考虑到大量可能的共晶混合物,采用实验方法获取溶解度数据似乎并不可行。因此,气体在 ES 中溶解度的理论预测对于快速预筛选潜在溶剂非常有价值。本研究评估了热力学模型 COSMO-RS 表示 CO2、CH4 和 H2S 在 17 种氯化胆碱(ChCl)ES 中溶解度数据的能力。实验数据是从文献中收集的,采用不同的摩尔比,温度为 298.15 K 或 313.15 K,压力范围为 1 至 125 巴。COSMO-RS 对这些气体的溶解度进行了定性描述,由于该模型具有完全的预测性,这在意料之中。为了改进对二氧化碳和甲烷溶解度数据的描述,对 COSMO-RS 对这些气体的预测进行了随温度-压力变化而变化的修正,全球平均相对偏差为 15%。
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International Journal of Thermophysics
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