This paper presents mathematical responses for the dual-phase-lag (DPL) hypothesis, which accounts for nonequilibrium heat transfer during magnetic nanoparticle hyperthermia in tumor. To get this precision, volume averaging is used for the local instantaneous energy formulation for tissues and blood. This study proposes a hybrid numerical strategy to solve this problem by combining change of variables, improved discretization techniques, and Laplace transforms. Using the Arrhenius formulas, the range of denatured proteins is used to assess the degree of heat damages to the tumor and healthy tissues. The impacts of porosity, the blood perfusion and metabolism on the temperature and the thermal injuries are studied. The numerical estimations of temperature and the resulting of thermal injuries are shown on a graph, and a comparison with earlier research establishes the results’ validity.
{"title":"Analytical solutions for nonequilibrium bioheat transfer in tumor during magnetic nanoparticles hyperthermia","authors":"Zuhur Alqahtani, Ibrahim Abbas","doi":"10.1515/jnet-2024-0035","DOIUrl":"https://doi.org/10.1515/jnet-2024-0035","url":null,"abstract":"This paper presents mathematical responses for the dual-phase-lag (DPL) hypothesis, which accounts for nonequilibrium heat transfer during magnetic nanoparticle hyperthermia in tumor. To get this precision, volume averaging is used for the local instantaneous energy formulation for tissues and blood. This study proposes a hybrid numerical strategy to solve this problem by combining change of variables, improved discretization techniques, and Laplace transforms. Using the Arrhenius formulas, the range of denatured proteins is used to assess the degree of heat damages to the tumor and healthy tissues. The impacts of porosity, the blood perfusion and metabolism on the temperature and the thermal injuries are studied. The numerical estimations of temperature and the resulting of thermal injuries are shown on a graph, and a comparison with earlier research establishes the results’ validity.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":"80 1","pages":""},"PeriodicalIF":6.6,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141755075","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}
The article analyses the degree of water superheating with respect to the liquid-vapour equilibrium line in experiments on the micro-explosion of a composite droplet comprised of two immiscible liquids. The analyses were carried out for water-in-fuel drops under conditions of high-power heating. This degree is compared with the mechanical effect of droplet decay, involving the formation of daughter droplets. Our attention was drawn to the smallness of the degree of superheating preceding the decay. A model of the boiling up of such a droplet is constructed taking into account the sources of premature boiling up of water inherent in micro-explosive experiments. The dependencies of the boiling up temperature of water on the heating rate obtained in the model turned out to be in accordance with the experimental data across a wide range of heating rates. A hypothesis about the local superheating of the transition layer, which is not detected in the experiment, is formulated. Thus, a step has been taken to clarify the essence of the mismatch of the degree of superheating of water recorded by macroscopic equipment along with a completely satisfactory generation of daughter droplets serving as the basis for advanced fuel technology.
{"title":"Composite liquids under high-power heating: superheat of water in micro-explosion of water-in-fuel droplets","authors":"Alexey Melkikh, Pavel Skripov","doi":"10.1515/jnet-2024-0017","DOIUrl":"https://doi.org/10.1515/jnet-2024-0017","url":null,"abstract":"The article analyses the degree of water superheating with respect to the liquid-vapour equilibrium line in experiments on the micro-explosion of a composite droplet comprised of two immiscible liquids. The analyses were carried out for water-in-fuel drops under conditions of high-power heating. This degree is compared with the mechanical effect of droplet decay, involving the formation of daughter droplets. Our attention was drawn to the smallness of the degree of superheating preceding the decay. A model of the boiling up of such a droplet is constructed taking into account the sources of premature boiling up of water inherent in micro-explosive experiments. The dependencies of the boiling up temperature of water on the heating rate obtained in the model turned out to be in accordance with the experimental data across a wide range of heating rates. A hypothesis about the local superheating of the transition layer, which is not detected in the experiment, is formulated. Thus, a step has been taken to clarify the essence of the mismatch of the degree of superheating of water recorded by macroscopic equipment along with a completely satisfactory generation of daughter droplets serving as the basis for advanced fuel technology.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":"51 1","pages":""},"PeriodicalIF":6.6,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141755085","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}
We discuss the application of the three-laser optical digital interferometry method for the determination of transport properties such as the thermodiffusion, the molecular diffusion and the Soret coefficients by the thermogravitational column technique. The primary objective of this study is to illustrate the capabilities and limitations of the method for quantifying these properties in both binary and ternary liquid mixtures from an optical viewpoint. It is concluded that the system is highly robust for the analysis of binary mixtures, with the combination of the results obtained by the three wavelengths increasing the accuracy of the measurement. The study of ternary mixtures, on the contrary, is limited to certain types of conditions. While the accuracy of a three-laser interferometer can be improved, the method may be compromised if the optical contrast factor matrices are poorly conditioned.
{"title":"Application of a three-laser optical digital interferometry in a thermogravitational analysis for binary and ternary mixtures","authors":"Ane Errarte, Antton Sanjuan, Aliaksandr Mialdun, Marcos Alonso, Imanol Andonegui, Valentina Shevtsova, M. Mounir Bou-Ali","doi":"10.1515/jnet-2023-0126","DOIUrl":"https://doi.org/10.1515/jnet-2023-0126","url":null,"abstract":"We discuss the application of the three-laser optical digital interferometry method for the determination of transport properties such as the thermodiffusion, the molecular diffusion and the Soret coefficients by the thermogravitational column technique. The primary objective of this study is to illustrate the capabilities and limitations of the method for quantifying these properties in both binary and ternary liquid mixtures from an optical viewpoint. It is concluded that the system is highly robust for the analysis of binary mixtures, with the combination of the results obtained by the three wavelengths increasing the accuracy of the measurement. The study of ternary mixtures, on the contrary, is limited to certain types of conditions. While the accuracy of a three-laser interferometer can be improved, the method may be compromised if the optical contrast factor matrices are poorly conditioned.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":"240 1","pages":""},"PeriodicalIF":6.6,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141631399","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}
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。
{"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":"26 1","pages":""},"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}
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.
{"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":"20 1","pages":""},"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}
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.
{"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":"76 1","pages":""},"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
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。
{"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":"54 1","pages":""},"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}
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.
{"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":"56 1","pages":""},"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}
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.
{"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":"43 1","pages":""},"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}
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.
{"title":"Lack-of-fit reduction in non-equilibrium thermodynamics applied to the Kac–Zwanzig model","authors":"Kateřina Mladá, Martin Šípka, Michal Pavelka","doi":"10.1515/jnet-2023-0110","DOIUrl":"https://doi.org/10.1515/jnet-2023-0110","url":null,"abstract":"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.","PeriodicalId":16428,"journal":{"name":"Journal of Non-Equilibrium Thermodynamics","volume":"77 1","pages":""},"PeriodicalIF":6.6,"publicationDate":"2024-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140538780","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}
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