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Mass transfer at vapor-liquid interfaces of H2O + CO2 mixtures studied by molecular dynamics simulation 通过分子动力学模拟研究 H2O + CO2 混合物汽液界面的传质问题
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-07-16 DOI: 10.1515/jnet-2024-0010
Simon Stephan, Vilde Bråten, Hans Hasse
In many industrial applications as well as in nature, the mass transfer of CO2 at vapor-liquid interfaces in aqueous systems plays an important role. In this work, this process was studied on the atomistic level using non-equilibrium molecular dynamics simulations. In a first step, a molecular model of the system water + CO2 was developed that represents both bulk and interfacial equilibrium properties well. This system is characterized by a very large adsorption and enrichment of CO2 at the vapor-liquid interface. Then, non-equilibrium mass transfer simulations were carried out using a method that was developed recently: CO2 is inserted into the vapor phase of a simulation box which contains a liquid slab. Surprising effects are observed at the interface such as a net repulsion of CO2 particles from the interface and a complex time dependence of the amount of CO2 adsorbed at the interface.
在许多工业应用和自然界中,二氧化碳在水性体系的汽液界面上的传质都发挥着重要作用。在这项工作中,我们利用非平衡分子动力学模拟在原子水平上研究了这一过程。首先,我们建立了水 + CO2 系统的分子模型,该模型能很好地反映体液和界面的平衡特性。该系统的特点是二氧化碳在汽液界面上的大量吸附和富集。然后,使用最近开发的一种方法进行了非平衡传质模拟:在包含液态板坯的模拟箱中的气相中加入二氧化碳。在界面上观察到了令人惊讶的效应,如二氧化碳颗粒对界面的净排斥以及界面上二氧化碳吸附量的复杂时间依赖性。
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引用次数: 0
Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange 具有质量转移的广义能量守恒耗散粒子动力学:能量和质量交换之间的耦合
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-05-30 DOI: 10.1515/jnet-2023-0129
Giuseppe Colella, Allan D. Mackie, James P. Larentzos, John K. Brennan, Martin Lísal, Josep Bonet Avalos
The complete description of energy and material transport within the Generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M) methodology is presented. In particular, the dynamic coupling between mass and energy is incorporated into the GenDPDE-M, which was previously introduced with dynamically decoupled fluxes (J. Bonet Avalos et al., J. Chem. Theory Comput., 18 (12): 7639–7652, 2022). From a theoretical perspective, we have derived the appropriate Fluctuation-Dissipation theorems along with Onsager’s reciprocal relations, suitable for mesoscale models featuring this coupling. Equilibrium and non-equilibrium simulations are performed to demonstrate the internal thermodynamic consistency of the method, as well as the ability to capture the Ludwig–Soret effect, and tune its strength through the mesoscopic parameters. In view of the completeness of the presented approach, GenDPDE-M is the most general Lagrangian method to deal with complex fluids and systems at the mesoscale, where thermal agitation is relevant.
本文介绍了广义能量守恒耗散粒子动力学传质(GenDPDE-M)方法中能量和物质传输的完整描述。特别是,质量和能量之间的动态耦合被纳入 GenDPDE-M,而 GenDPDE-M 之前是通过动态解耦通量引入的(J. Bonet Avalos 等人,J. Chem.理论计算》,18 (12):7639-7652, 2022).从理论角度看,我们推导出了适当的波动-消散定理和昂萨格倒易关系,适用于具有这种耦合的中尺度模型。我们进行了平衡和非平衡模拟,以证明该方法的内部热力学一致性,以及捕捉路德维希-索雷特效应并通过中观参数调整其强度的能力。鉴于所提出方法的完整性,GenDPDE-M 是处理中观尺度复杂流体和系统的最通用的拉格朗日方法,其中热搅拌是相关的。
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引用次数: 0
Power and efficient power optimization of one-qubit Novikov quantum heat engines with an external dissipative heat leak 带有外部耗散热泄漏的单量子位诺维科夫量子热引擎的功率和高效功率优化
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-05-29 DOI: 10.1515/jnet-2023-0118
Julio Juan Fernández
We optimize one-qubit Novikov quantum heat engines with a dissipative heat leak using the formalisms of open-system Quantum Mechanics and the Finite-Time Thermodynamics. We show that the leak changes the power-efficiency and the efficient-power-efficiency curves, reduces the maximum efficiency of the machine and does not change its power. We also discuss the effects of the leak on the power that is rejected from the machine to the environment. Finally, we study the high-temperature limit to check that the engine reduces in this limit to a classic Novikov heat engine.
我们利用开放系统量子力学和有限时间热力学的形式对带有耗散热泄漏的单量子位诺维科夫量子热机进行了优化。我们证明,泄漏会改变功率-效率和有效功率-效率曲线,降低机器的最大效率,但不会改变其功率。我们还讨论了泄漏对从机器排出到环境中的功率的影响。最后,我们研究了高温极限,以检验发动机在此极限下是否会降低为经典的诺维科夫热机。
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引用次数: 0
Thermodiffusion, diffusion and Soret coefficients of binary polymeric mixtures in toluene and cyclohexane 甲苯和环己烷中二元聚合物混合物的热扩散、扩散和索雷特系数
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-05-24 DOI: 10.1515/jnet-2023-0125
Antton Sanjuan, Daniel Sommermann, Werner Köhler, Valentina Shevtsova, M. Mounir Bou-Ali
We present the results of experimental study on measuring the thermodiffusion, molecular diffusion and Soret coefficients of polystyrene (4,880 g/mol) in the pure solvents toluene and cyclohexane at 298 K and atmospheric pressure. The experiments have been carried out for a wide range of concentrations, starting from the diluted state with 2 % polystyrene mass fraction (proposed in the DCMIX4 project) up to the semidilute regime of 20 % polystyrene mass fraction. In addition, we present a complete characterisation of the thermophysical properties of the analysed mixtures. Thermodiffusion, molecular diffusion and Soret coefficients of binary polymeric samples have been measured by combining the traditional thermogravitational column technique, the thermogravitational microcolumn and the optical beam deflection method. In toluene, the obtained experimental results are consistent with literature, showing that the magnitude of the mass transport thermoproperties decrease significantly with increasing polystyrene concentration, which is a first indication of an approaching glass transition in the concentrated regime. The results for thermodiffusion and molecular diffusion coefficients in cyclohexane as a function of concentration exhibit a similar trend. Nevertheless, the Soret coefficient seems to show an opposite tendency for the two solvents, increasing in magnitude for cyclohexane, at least up to the analysed polystyrene concentration.
我们介绍了在 298 K 和大气压力下测量聚苯乙烯(4,880 g/mol)在纯溶剂甲苯和环己烷中的热扩散、分子扩散和索雷特系数的实验研究结果。实验的浓度范围很广,从聚苯乙烯质量分数为 2% 的稀释状态(DCMIX4 项目中提出)到聚苯乙烯质量分数为 20% 的半稀释状态。此外,我们还对所分析混合物的热物理性质进行了全面描述。我们结合传统的热重柱法、热重微柱法和光束偏转法,测量了二元聚合物样品的热扩散、分子扩散和索雷特系数。在甲苯中,获得的实验结果与文献一致,表明随着聚苯乙烯浓度的增加,质量输运热性能的大小显著下降,这是聚苯乙烯在浓缩体系中接近玻璃化转变的第一个迹象。环己烷中的热扩散系数和分子扩散系数随浓度变化的结果也呈现出类似的趋势。不过,索雷特系数在这两种溶剂中似乎呈现出相反的趋势,环己烷的索雷特系数增大,至少在分析的聚苯乙烯浓度范围内是如此。
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引用次数: 0
Inconsistency between the micropolar theory and non-equilibrium thermodynamics in the case of polar fluids 极性流体微波理论与非平衡热力学之间的不一致性
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-04-30 DOI: 10.1515/jnet-2023-0106
Pavlos S. Stephanou
The balance equation of angular momentum in anisotropic fluids includes a couple stress contribution, also responsible for an antisymmetric contribution to the force stress tensor. We herein derive all balance equations for the simplest anisotropic fluid, i.e., a polar fluid, using the GENERIC formalism of non-equilibrium thermodynamics. In doing so, we find that there is an inconsistency between the internal energy density evolution equation derived using non-equilibrium thermodynamics and the one usually considered in micropolar theory.
各向异性流体中的角动量平衡方程包括一个耦合应力贡献,它也是力应力张量的非对称贡献。在此,我们利用非平衡热力学的 GENERIC 形式推导出最简单的各向异性流体(即极性流体)的所有平衡方程。在此过程中,我们发现使用非平衡热力学推导出的内能密度演化方程与微极性理论中通常考虑的内能密度演化方程之间存在不一致。
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引用次数: 0
A double-pass optical beam deflection instrument for the measurement of diffusion, thermodiffusion and Soret coefficients in liquid mixtures and its application to polymer analysis 用于测量液体混合物中的扩散系数、热扩散系数和索雷特系数的双通道光束偏转仪及其在聚合物分析中的应用
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-04-24 DOI: 10.1515/jnet-2023-0104
Roman Reh, Mareike Hager, Werner Köhler
We have developed a new double-pass optical beam deflection instrument for the measurement of diffusion, thermodiffusion and Soret coefficients in liquid mixtures. The increased sensitivity of the instrument results from a second passage of the readout laser beam through the Soret cell containing the sample. An elegant description of the total beam deflection is achieved by means of a transfer matrix formalism. The higher sensitivity allows for a reduction of the length of the detection arm and a compact and stiff design of the instrument. The performance of the new apparatus is demonstrated by its application to polymer analysis for the determination of the molar mass distribution of the polymer from the distribution of diffusion rates by means of the CONTIN algorithm.
我们开发了一种新型双通道光束偏转仪器,用于测量液体混合物中的扩散系数、热扩散系数和索雷特系数。读出的激光束第二次穿过装有样品的索雷特池,从而提高了仪器的灵敏度。总光束偏转的优雅描述是通过传递矩阵形式实现的。更高的灵敏度使得检测臂的长度得以缩短,仪器的设计也更加紧凑坚固。新仪器的性能通过其在聚合物分析中的应用得到了证明,它可以通过 CONTIN 算法,根据扩散率的分布确定聚合物的摩尔质量分布。
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引用次数: 0
Lack-of-fit reduction in non-equilibrium thermodynamics applied to the Kac–Zwanzig model 将非平衡热力学中的拟合缺陷还原应用于 Kac-Zwanzig 模型
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-04-08 DOI: 10.1515/jnet-2023-0110
Kateřina Mladá, Martin Šípka, Michal Pavelka
Even when microscopic particle dynamics is purely mechanistic and thus reversible, the behavior of macroscopic systems composed of those particles is irreversible. In other words, effectively irreversible behavior emerges out of purely reversible dynamics when we do not observe all degrees of freedom of the detailed dynamics. But how can we find the irreversible macroscopic evolution equations when we only know the reversible microscopic equations? Using the so-called lack-of-fit reduction, which gives the reduced evolution as a sum of Hamiltonian and gradient dynamics, we reduce the purely Hamiltonian Kac–Zwanzig model to a set of irreversible evolution equations with no fitting parameters.
即使微观粒子动力学是纯机械的,因而是可逆的,由这些粒子组成的宏观系统的行为也是不可逆的。换句话说,当我们无法观察到详细动力学的所有自由度时,在纯可逆动力学中就会出现有效的不可逆行为。但是,当我们只知道可逆的微观方程时,如何才能找到不可逆的宏观演化方程呢?利用所谓的缺乏拟合还原法(将演化还原为汉密尔顿动力学和梯度动力学之和),我们将纯汉密尔顿的 Kac-Zwanzig 模型还原为一组没有拟合参数的不可逆演化方程。
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引用次数: 0
Variations on the models of Carnot irreversible thermomechanical engine 卡诺不可逆热力机械发动机模型的变体
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-04-08 DOI: 10.1515/jnet-2023-0109
Michel Feidt, Monica Costea
The JETC Conference held in Salerno (June 12–17, 2023) was the opportunity to honor the two centuries anniversary of the booklet publication of Sadi Carnot. The paper reports on a selective review summarizing the evolution of the ideas and concepts proposed by Carnot. We consider mainly: a. The Carnot cycle relative to thermomechanical engine, b. The concept of efficiency (Carnot efficiency), c. The forms of energy (thermal energy or heat, Q, and mechanical energy or work, W), d. The concept of entropy, rediscovered and completed by Clausius. We show the importance of the energy conversion irreversibilities that started to be considered more recently by two methods, namely, the ratio method and the entropy production method. The second approach provides more significant results from a global point of view, also with more local modeling (cycle process modeling). Some examples are given that illustrate the proposal: Carnot cycle in endo-irreversible or exo-reversible configuration, Chambadal modeling, Curzon–Ahlborn modeling. More generally, the modeling is done in the frame of FTT (Finite Time Thermodynamics), FST (Finite Speed Thermodynamics), or FDOT (Finite physical Dimensions Optimal Thermodynamics). Preliminary conclusions and perspectives are proposed.
在萨勒诺举行的 JETC 会议(2023 年 6 月 12 日至 17 日)是纪念萨迪-卡诺的小册子出版两百年的机会。本文有选择性地回顾了卡诺提出的思想和概念的演变过程。我们主要考虑:a. 与热机械发动机有关的卡诺循环;b. 效率概念(卡诺效率);c. 能量形式(热能或热量 Q 和机械能或功 W);d. 克劳修斯重新发现并完善的熵概念。我们通过两种方法,即比值法和熵产生法,展示了最近开始考虑的能量转换不可逆性的重要性。第二种方法从全局角度提供了更重要的结果,同时也提供了更多的局部建模(循环过程建模)。下面举例说明该建议:内不可逆或外可逆结构的卡诺循环、尚巴达尔模型、库尔森-阿赫伯恩模型。一般来说,建模是在 FTT(有限时间热力学)、FST(有限速度热力学)或 FDOT(有限物理维度优化热力学)的框架内进行的。提出了初步结论和展望。
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引用次数: 0
Proposing a procedure for multi-objective optimization of cascade thermoelectric coolers to achieve maximum cooling capacity and COP 提出一种多目标优化级联热电冷却器的程序,以实现最大冷却能力和 COP
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-03-22 DOI: 10.1515/jnet-2023-0087
Amin Hadidi
A novel approach is proposed for optimal designing two-stage thermoelectric coolers using the biogeography-based optimization algorithm. For the comprehensiveness of the research, both types of two-stage coolers, including electrically serial and separated stages, have been investigated. Using the proposed procedure, first by selecting the most important performance parameters of the cooler, i.e. COP and the cooling capacity as objective functions, the efficiency and the validity of the approach are proved by comparing the results with results of the previous researchers. In all the examined cases, the proposed approach has led to the enhancing of the cooler performance. The results of single-objective optimization showed that using the proposed method, the cooling capacity and COP can be improved up to 17 % and 8.5 % compared to the previous designs, respectively. In the following, multi-objective optimization of thermoelectric coolers is conducted, taking into account both the objectives of the COP and the cooling capacity. Finally, Pareto optimal solutions and the exergetic efficiency of the optimized cooler were calculated for different values of the weight factor of the multi-objective function. The results of multi-objective optimization showed that by increasing the COP weight factor in the objective function, the exergetic efficiency of the refrigeration system enhances.
利用基于生物地理学的优化算法,提出了一种优化设计双级热电冷却器的新方法。为了研究的全面性,研究了两种类型的两级冷却器,包括电串联和分离式冷却器。使用建议的程序,首先选择冷却器最重要的性能参数,即 COP 和冷却能力作为目标函数,然后将结果与前人的研究结果进行比较,从而证明该方法的效率和有效性。在所有研究案例中,所提出的方法都提高了冷却器的性能。单目标优化的结果表明,与之前的设计相比,使用所提出的方法,冷却能力和 COP 可分别提高 17% 和 8.5%。接下来,考虑到 COP 和冷却能力这两个目标,对热电冷却器进行了多目标优化。最后,针对多目标函数权重系数的不同值,计算了帕累托最优解和优化冷却器的能效。多目标优化结果表明,通过增加目标函数中的 COP 权重系数,制冷系统的能效得到了提高。
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引用次数: 0
Poroacoustic front propagation under the linearized Eringen–Cattaneo–Christov–Straughan model 线性化 Eringen-Cattaneo-Christov-Straughan 模型下的咽腔声前传播
IF 6.6 3区 工程技术 Q1 MECHANICS Pub Date : 2024-03-19 DOI: 10.1515/jnet-2023-0121
Vittorio Zampoli, Pedro M. Jordan
Employing the Laplace transform and its properties, we investigate the evolution of the coupled thermal and fluid-acoustic waveforms that arise in a signaling problem under the Eringen–Cattaneo–Christov–Straughan model of poroacoustic phenomena. Assuming a Heaviside temperature input, we determine the effects of what we term the “Eringen coefficient” by examining the propagation and evolution of the resulting shock and/or acceleration waveforms. Special/limiting cases are also discussed and, in the final section of this Note, possible follow-on studies are suggested.
利用拉普拉斯变换及其特性,我们研究了在 Eringen-Cattaneo-Christov-Straughan 孔声现象模型下的信号问题中出现的热和流声耦合波形的演变。假设输入的是 Heaviside 温度,我们通过研究由此产生的冲击波和/或加速度波形的传播和演变,来确定我们称之为 "Eringen 系数 "的影响。我们还讨论了特殊/限制情况,并在本说明的最后部分提出了可能的后续研究建议。
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引用次数: 0
期刊
Journal of Non-Equilibrium Thermodynamics
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