{"title":"Mass transfer at vapor-liquid interfaces of H2O + CO2 mixtures studied by molecular dynamics simulation","authors":"Simon Stephan, Vilde Bråten, Hans Hasse","doi":"10.1515/jnet-2024-0010","DOIUrl":"https://doi.org/10.1515/jnet-2024-0010","url":null,"abstract":"In many industrial applications as well as in nature, the mass transfer of CO<jats:sub>2</jats:sub> 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 + CO<jats:sub>2</jats:sub> was developed that represents both bulk and interfacial equilibrium properties well. This system is characterized by a very large adsorption and enrichment of CO<jats:sub>2</jats:sub> at the vapor-liquid interface. Then, non-equilibrium mass transfer simulations were carried out using a method that was developed recently: CO<jats:sub>2</jats:sub> 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 CO<jats:sub>2</jats:sub> particles from the interface and a complex time dependence of the amount of CO<jats:sub>2</jats:sub> adsorbed at the interface.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141631476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Thermoeconomic optimization with a dissipation cost","authors":"A. Ares de Parga-Regalado, Gonzalo Ares de Parga","doi":"10.1515/jnet-2023-0089","DOIUrl":"https://doi.org/10.1515/jnet-2023-0089","url":null,"abstract":"Abstract From a finite-time thermodynamics perspective, a thermoeconomic analysis of a Novikov model employing a linear heat transfer law is carried out. A new component in the cost function is proposed to examine its relationship with waste management while operating in the maximum power, ecological, and efficient power regimes. The methodology consists of optimizing the profit function by including our new waste management cost function, leveraging the same method used by DeVos (“Endoreversible thermoeconomics,” Energy Convers. Manage., vol. 36, pp. 1–5, 1995) and Pacheco et al. (“Thermoeconomic optimization of an irreversible novikov plant model under different regimes of performance,” Entropy, vol. 19, p. 118, 2017). Searching for the optimal thermoeconomic efficiencies for the ecological case a novel numerical method developed by the corresponding author (A. M. Ares de Parga-Regalado, “Analytical approximation of optimal thermoeconomic efficiencies for a novikov engine with a Stefan–Boltzmann heat transfer law,” Results Phys., 2023) is used. Analytical expressions for the optimal efficiencies are obtained, and the impact of the proposed term on these values is investigated.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141334949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Kinetic and thermodynamic approach to precisely solve the unsteady Rayleigh flow problem of a rarefied homogeneous charged gas under external force influence","authors":"Taha Zakaraia Abdel Wahid, Z. M. Alaofi","doi":"10.1515/jnet-2024-0022","DOIUrl":"https://doi.org/10.1515/jnet-2024-0022","url":null,"abstract":"Abstract An extension and further development of our previous article [J. Non-equilibrium Thermodyne. 37 (2012), 119–141] is presented. We study the irreversible non-equilibrium thermodynamics (INT) properties of the exact solution to the dilute homogeneously charged gas problem with unsteady Rayleigh flow. In contrast to previous research, the charged gas flows under the influence of an external force, the flat plate oscillates, and the displacement current term is considered, leading to significant advancements in understanding natural plasma dynamics. We are solving the Boltzmann kinetic equation (BKE) Krook model supplemented by Maxwell’s equations. We used a travelling wave and moments method with an electron velocity distribution function (EVDF). To the best of our knowledge, as three new scientific achievements, we introduced a new mathematical model for calculating the thermodynamic forces, kinetic coefficients, and fluxes variables, Equations (28–40) and (50–54). Second, we determined, with reasonable accuracy, the thermodynamic equilibrium time of electrons, t equ = 26.7955, under an external force. We clarify the difference between equilibrium EVDF and perturbed EVDF and take advantage of BKE to account for non-equilibrium thermodynamic principles. For diamagnetic and paramagnetic plasmas, the extended Gibbs equation predicts ratios between various contributions to the internal energy change (IEC) is presented. A standard laboratory argon plasma model is used to apply the results.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141346297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Avramenko, I. Shevchuk, M. Kovetskaya, Y. Kovetska, A.S. Kobzar
{"title":"Application of discrete symmetry to natural convection in vertical porous microchannels","authors":"A. Avramenko, I. Shevchuk, M. Kovetskaya, Y. Kovetska, A.S. Kobzar","doi":"10.1515/jnet-2024-0006","DOIUrl":"https://doi.org/10.1515/jnet-2024-0006","url":null,"abstract":"Abstract This work focuses on the study of natural convection in a flat porous microchannel with asymmetric heating. The novelty of the work lies in the fact that for the first time the method of discrete symmetries was used to analyze the complete system of Navier–Stokes and energy equations in a two-dimensional approximation. Analytical solutions for velocity and temperature profiles have been derived based on symmetry analysis, taking into account boundary conditions such as slip and temperature jump at the channel walls. The effect of Grashof, Knudsen, Darcy, and Prandtl numbers on the flow characteristics in the microchannel and heat transfer coefficients was elucidated. At high Grashof numbers, an ascending flow near the hot wall and a descending flow near the cold wall arise. Increasing the Knudsen number leads to an increase in the velocity, temperature jump at the walls and a decrease in heat transfer coefficients. As the Darcy number increases, velocities amplify in both ascending and descending flows. The temperature jump at the hot wall grows up, while it remains unchanged at the cold wall. In the same time, the heat transfer coefficient at the hot wall decreases.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141352051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Fuzhang Wang, I. L. Animasaun, Dalal Matar Al Shamsi, Taseer Muhammad, Asgar Ali
{"title":"Transient cold-front-water through y-shaped aluminium ducts: nature of turbulence, non-equilibrium thermodynamics, and velocity at the converged and diverged outlets","authors":"Fuzhang Wang, I. L. Animasaun, Dalal Matar Al Shamsi, Taseer Muhammad, Asgar Ali","doi":"10.1515/jnet-2024-0011","DOIUrl":"https://doi.org/10.1515/jnet-2024-0011","url":null,"abstract":"Abstract The interaction between water motion efficiency, outlet control mechanisms, and energy dynamics management hinges significantly on turbulence characteristics. However, understanding the influence of input velocities and duct features on outlets remains elusive. This study employs the realizable k − ɛ viscous model and Reynolds-averaged Navier–Stokes equations (RANS equations) to explore transient water dynamics encountering a cold front through ducts leading to convergence or divergence. Using Ansys Fluent 2023R2 and the waterlight workflow, meticulous meshing of the ducts is executed to capture flow intricacies accurately. Grid independence, suitable boundary conditions, and solver settings are carefully considered to ensure reliable results for investigating four key research questions. Duct bending introduces non-uniformities in velocity distribution, impacting exit velocity and altering flow characteristics and turbulence. In Case III, centrifugal forces from a 90° bend result in higher outlet velocities at the convergent exit and secondary flow patterns like swirls and vortexes. Additionally, entrance velocities influence Reynolds numbers, affecting mixing, heat transfer coefficients, and flow regimes, thereby optimizing thermal conductivity. This comprehensive investigation sheds light on optimizing water dynamics and energy management across various duct configurations, offering valuable insights into efficient flow control and thermal performance enhancement.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141375956","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Giuseppe Colella, Allan D. Mackie, James P. Larentzos, John K. Brennan, Martin Lísal, Josep Bonet Avalos
{"title":"Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange","authors":"Giuseppe Colella, Allan D. Mackie, James P. Larentzos, John K. Brennan, Martin Lísal, Josep Bonet Avalos","doi":"10.1515/jnet-2023-0129","DOIUrl":"https://doi.org/10.1515/jnet-2023-0129","url":null,"abstract":"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., <jats:italic>J. Chem. Theory Comput.</jats:italic>, 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.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141182431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Power and efficient power optimization of one-qubit Novikov quantum heat engines with an external dissipative heat leak","authors":"Julio Juan Fernández","doi":"10.1515/jnet-2023-0118","DOIUrl":"https://doi.org/10.1515/jnet-2023-0118","url":null,"abstract":"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.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141177412","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Antton Sanjuan, Daniel Sommermann, Werner Köhler, Valentina Shevtsova, M. Mounir Bou-Ali
{"title":"Thermodiffusion, diffusion and Soret coefficients of binary polymeric mixtures in toluene and cyclohexane","authors":"Antton Sanjuan, Daniel Sommermann, Werner Köhler, Valentina Shevtsova, M. Mounir Bou-Ali","doi":"10.1515/jnet-2023-0125","DOIUrl":"https://doi.org/10.1515/jnet-2023-0125","url":null,"abstract":"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.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141096700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Inconsistency between the micropolar theory and non-equilibrium thermodynamics in the case of polar fluids","authors":"Pavlos S. Stephanou","doi":"10.1515/jnet-2023-0106","DOIUrl":"https://doi.org/10.1515/jnet-2023-0106","url":null,"abstract":"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.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140819166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"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","authors":"Roman Reh, Mareike Hager, Werner Köhler","doi":"10.1515/jnet-2023-0104","DOIUrl":"https://doi.org/10.1515/jnet-2023-0104","url":null,"abstract":"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.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140642608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}