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Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard Jones fluids by non-equilibrium molecular dynamic simulation

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Chinese Physics B 2011年第10期20卷 362-367页

作者： Ahmed Asad 吴江涛 State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University

We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ＊ = ρσ3 = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T＊ = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of a 〈 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations fronl the literature.

关键词： self-diffusion coefficient non-equilibrium molecular dynamic simulation Lennard Jonesfluid critical dynamics

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General analytical equation of state for nanoconfined gases derived from statistical physics

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Physical Review E 2025年第2期111卷 025413-025413页

作者： Chengzhen Sun Haoxuan Li Zhixiang Zhao Mehdi Neek-Amal Bofeng Bai State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an Shaanxi 710049 China School of Urban Planning and Municipal Engineering Xi'an Polytechnic University Xi'an Shaanxi 710048 China Department of Physics Faculty of Sciences Shahid Rajaee Teacher Training University 16875-163 Lavizan Tehran Islamic Republic of Iran Department of Physics University of Antwerp Groenenborgerlaan 171 2020 Antwerp Belgium

The pressure prediction of nanoconfined gases is crucial for various industrial applications, yet existing equations of state (EOS) often compromise between accuracy and usability. This study derives a theoretical EOS in analytical form, combining precision and practicality through statistical physics. It begins by examining the pressure drop mechanism due to adsorbed molecules and refines molecular pairing and potential energy interactions. The resulting EOS accurately predicts the pressure of gases in nanoconfined spaces, especially with an average prediction error of about 5% for strongly adsorbing gases like nitrogen, oxygen, and argon. Additionally, it aligns with the Van der Waals EOS under macroscopic conditions, offering a unified framework across scales. This model enhances both engineering applications and the understanding of nanoconfined EOS.

关键词： Van der Waals forces

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Occurrence and flow Characteristics of Methane in High-Temperature and High-Pressure Nanopores of Deep Shale

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Kung Cheng Je Wu Li Hsueh Pao/Journal of engineering Thermophysics 2025年第4期46卷 1200-1204页

作者： Wang, Rui Sun, Chengzhen Yang, Xu State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an710049 China Petroleum Engineering School Southwest Petroleum University Chengdu610500 China

The understanding of gas transport in deep shale nanopores is still not clear. In this study, molecular simulations of methane occurrence and flow in illite slits of deep shales under the condition of high-temperature and high-pressure was carried out. The occurrence, diffusion and flow characteristics of methane molecules were analyzed. The effects of temperature and pressure on methane occurrence and flow were elucidated. The results show that the distribution of methane density in illite slits is nonuniform, and there are density peaks near the wall. Compared with Middle and Shallow shales, more methane molecules can exist in the pores of deep shale, and the diffusion ability is limited. The methane flow flux decreases with the decrease of pressure (5∼80 MPa) and increases with the decrease of temperature (60∼120◦C). Pressure is the main dominating factor of flow flux, and the flow flux decreases gradually during depressurization. © 2025 Science Press. All rights reserved.

关键词： Nanopores

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Calculation of the Critical Speed and Stability Analysis of Cryogenic Turboexpanders with Different Structures

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Plasma Science and Technology 2012年第10期14卷 919-926页

作者：陈双涛赵红利马斌侯予 State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University

A modularized code based on the Finite Element QZ （FEQZ） method is developed, for a better estimate of the critical speed and a more convenient method of rotor-dynamic stability analysis for a gas bearing high speed turboexpander rotor system with actual structure and application of a cryogenic turboexpander. This code is then validated by the experimental data of a gas bearing turboexpander, with a rotor diameter of 25 mm and a rated speed of 106,400 rpm. With this code, four rotors with different structures, available to the turboexpander, are parametrically analyzed by the available speed range, vibration modes and logarithmic attenuation rate. The results suggest that the rotor with a structure of two thrust collars on the system exhibits a better performance in the designed conditions.

关键词： critical speed gas bearing cryogenic turboexpander

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Experimental Investigation on Critical Heat Flux for Water flowing in a Vertical Uniformly Heated Rifled Tube under Near-critical Pressures

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Journal of Thermal Science 2018年第6期27卷 527-540页

作者： XIE Haiyan YANG Dong ZHAO Yunjie JIANG Huiqing QU Mofeng State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University

This study experimentally investigated the critical heat flux(CHF) of departure from nucleate boiling(DNB) of water flowing under near-critical pressures in a 2 m-long vertical upward rifled tube with the size of Φ35 × 5.67 mm. Operating conditions included pressures of 18–21 MPa, mass fluxes of 475–1000 kg·m^(-2)·s^(-1), inlet subcooling temperatures of 3–5°C, and wall heat fluxes of 40–960 kW·m^(-2). Tube wall temperature distribution and heat transfer performance in different test conditions were obtained. The effects of the operating parameters on CHF were analyzed. Four heat transfer coefficient correlations were evaluated against our experimental data for further investigation of the two-phase heat transfer characteristics. A heat transfer correlation based on Martinelli number utilized in two-phase region and two empirical correlations used to predict the CHF in rifled tube at near-critical pressures were proposed. Meanwhile, experimental CHF data in rifled tube were compared with six widely used correlations and a CHF look-up table. The CHF enhancement effect in rifled tube is obvious as compared with the CHF data in smooth tube. Results show that DNB occurs at low vapor quality and subcooled region in the rifled tube at near-critical pressures. The increase in pressure leads to the early occurrence of DNB and the decrease in CHF, whereas the increase in mass flux delays the occurrence of DNB and results in the increase in CHF. DNB presents a tendency to move toward the inlet of the rifled tube. At individual operating conditions, DNB and dryout coexist at different sections of the rifled tube.

关键词： critical heat flux near-critical pressure rifled tube DNB heat transfer

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Advanced encapsulation strategies for high-temperature molten salt: Synthesis methods and performance enhancement

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Renewable and Sustainable Energy Reviews 2025年 218卷

作者： Xiao, Tong Xu, Jinliang Xie, Jian Dong, Xinyu Liu, Chao Wang, Yan Yu, Xiongjiang Zhang, Liang Department of Energy Engineering Zhejiang University Zhejiang Province Hangzhou310027 China Beijing Huairou Laboratory Huairou District Beijing101400 China Beijing Key Laboratory of Multiphase Flow and Heat Transfer North China Electric Power University Beijing102206 China Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology North China Electric Power University Baoding071003 China

In the pursuit of a global paradigm shift in energy structure and carbon neutrality objectives, high-temperature thermal energy storage technologies have garnered significant attention due to their high efficiency and cost advantages. Latent heat storage utilizing molten salts demonstrates notable advantages including high energy density and isothermal phase change characteristics, playing crucial roles in industrial waste heat recovery, renewable energy utilization, and energy supply-demand balance regulation. Nevertheless, practical implementation is hindered by critical limitations, primarily molten salt leakage and equipment corrosion. Encapsulation technology has emerged as an effective mitigation strategy, enhancing system safety and longevity. This review systematically examines the latest advancements in molten salt encapsulation technology, focusing on three primary methods: melt infiltration, capsule method, and mixed sintering. Moreover, this review summarizes the impact of encapsulation strategies on molten salt phase change materials (PCMs) performance, including thermophysical properties, mechanical characteristics, cycling stability, and economic viability. Additionally, emerging research directions such as biomimetic design, multifunctional composite materials, and industrial waste utilization are extensively explored, highlighting their applications and potential advantages in molten salt encapsulation. Finally, the technical characteristics and advantages of encapsulated molten salts were analyzed across various configurations, including heat exchangers, finned systems, and cascaded phase change material (PCM) systems. The work aspires to inspire more innovative research, thereby driving technological breakthroughs in high-temperature energy storage applications of molten salt composite PCMs. © 2025 Elsevier Ltd

关键词： Waste heat utilization

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Optimization of dynamic compressed CO2 energy storage system: The role of supercritical fluid properties

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Energy 2025年 328卷

作者： Guo, Yuandong Xu, Jinliang Yu, Xiongjiang Sun, Enhui Xie, Jian Liu, Guanglin Beijing Key Laboratory of Multiphase Flow and Heat Transfer for Low Grade Energy Utilization North China Electric Power University Beijing100026 China Beijing Huairou Laboratory Beijing101400 China Ministry of Education Beijing102206 China

The rising demand for efficient energy storage has spurred the development of technologies like liquefied CO2 energy storage systems, which reduce pressure fluctuations by storing CO2 as a liquid. Traditionally, the storage temperature of CO2 is the saturation liquid temperature because evaporation compensation helps maintain stable pressure during gas release. However, the liquefied CO2 energy storage system suffers low round-trip efficiency due to low temperature for liquefaction. Here, we propose a compressed CO2 energy storage (CCES) system using the properties of supercritical fluids to extend the discharging time. The core optimization strategy involves storing sCO2 near the pseudo-critical temperature during the charging process, which facilitates more efficient expansion of sCO2 during the discharging process, thereby extending the discharging time. Then, a dynamic CCES system incorporating three-stage compression and three-stage expansion are proposed. With the compression power consumption of 100 MW, the high-pressure tank is set to be 14.00 MPa and 7.50 MPa before and after discharging. Based on the discharging optimization method, the round-trip efficiency improves from 66.50 % to 69.32 %, and the discharging time extends from 0.96 h to 3 h. Our work fills the gap in the selection criteria for storage parameters of CCES system, and significantly improving the performance of CCES system. © 2025

关键词： Supercritical fluids

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Modeling Study on Anisotropic Transport Properties of Pemfc Gdls Facilitated by Xct

SSRN

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SSRN 2025年

作者： Liu, Hang Li, Yang Huang, Heng Zhou, Zhifu Wu, Wei-Tao Wei, Lei Lyu, Jizu Hu, Chengzhi Li, Yubai Song, Yongchen Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education Dalian University of Technology Dalian116024 China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi’an710049 China School of Mechanical Engineering Nanjing University of Science and Technology Nanjing210094 China Department of Mechanical and Energy Engineering Southern University of Science and Technology Shenzhen518055 China School of Mechanical Engineering Guangdong Ocean University Zhanjiang524088 China

The gas diffusion layer (GDL) of proton exchange membrane fuel cells (PEMFCs) is a critical component for the transport of reactants. The efficiency of reactant gas transport remains a major technical challenge in the field today. The anisotropic structure of the GDL gives rise to substantial variations of gas diffusion as well as permeability in different directions. The study employs X-CT technology to obtain the actual GDL’s geometry, aiming to investigate a spatial structure at the microscale and its gas transport characteristics. CFD method is used to simulate and study the gas diffusivity and gas permeability of GDL with four different thicknesses. The numerical simulation results show the diffusivity and permeability in the Through-plane (TP) direction are lower than those in the In-plane (IP) direction. Moreover, the effective diffusion coefficient decreases with increasing thickness, but is also dependent on the solid fibre structure of GDL. Horizontal alignment of the carbon fibers and the disc-shaped adhesive contributes to the anisotropy between the TP and IP directions, resulting in anisotropic gas transport. The purpose of the study is to supply critical references for manufacturing techniques and optimization of gas transport in GDLs. © 2025, The Authors. All rights reserved.

关键词： Gas permeability

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Recent advances in nanoporous graphene membrane for gas separation and water purification

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Science Bulletin 2015年第21期60卷 1807-1823页

作者： Chengzhen Sun Boyao Wen Bofeng Bai State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University

Graphene is a one-atom-thick sheet of graphite comprising sp2-hybridized carbon atoms arranged in the hexagonal honeycomb lattices. By removing the honeycomb lattices and forming nanopores with specific geometry and size, nanoporous graphene has been demonstrated as a very high-efficiency separation membrane, due to the ultrafast molecular permeation rate for its one-atom thickness. This review focuses on the recent advances in nanoporous graphene membrane for the applications of gas separation and water purification, with a major emphasis on the molecular permeation mechanisms and the advanced fabrication methods of this state-of-the-art membrane. We highlight the advanced theoretical and experimental works and discuss the gas/water molecular transport mechanisms through the graphene nanopores accompanied with theoretical models. In addition, we summarize some representative membrane fabrication methods, covering the graphene transfer to porous substrates and the pore generation. We anticipate that this review can provide a platform for understanding the current challenges to make the conceptual membrane a reality and attracting more and more attentions from scientists and engineers.

关键词： Nanoporous graphene Gas separationWater purification Molecular permeationmechanism Membrane fabrication

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A wall-temperature-independent heat transfer model and dominant dimensionless numbers for supercritical CO 2 in vertical upward flow

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The Journal of Supercritical Fluids 2025年 224卷

作者： Zhenghui Hou Haifan Liao Kuang Yang Shaozhe Bai Xinjiang Fan Chaofan Yang Haijun Wang State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an 710049 China

The heat transfer coefficient is a critical parameter for the design and optimization of supercritical carbon dioxide (sCO₂) heat exchange systems. Based on 20723 data points collected from 22 published studies, existing heat transfer correlations are evaluated, and a new model with improved stability and predictive accuracy is developed. Current correlations for upward vertical sCO₂ flow typically include wall-temperature-dependent parameters, which often lead to issues such as non-uniqueness or the absence of solutions during wall temperature prediction, along with limited accuracy. To address these issues, this study integrates the Buckingham Pi theorem and constructs a wall-temperature-independent heat transfer model using a dimensionless neural network. This approach avoids the problems of multiple or no solutions and achieves high predictive performance, with mean absolute relative errors of 2.83 % for wall temperature and 5.81 % for Nusselt number predictions. Furthermore, the active subspace method is employed to identify four dominant dimensionless groups governing the heat transfer process. These groups can be decomposed into products of commonly known dimensionless numbers. During this process, a new dimensionless number—the buoyancy generation ( BG ) number—is proposed and defined. This study leverages data-driven dimensional analysis to explore key influencing parameters and dominant dimensionless numbers for supercritical heat transfer, offering new insights into the underlying physical mechanisms.

关键词： Electric heating

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