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Keywords = rarefied effect

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20 pages, 2542 KB  
Article
Rarefied Reactive Gas Flows over Simple and Complex Geometries Using an Open-Source DSMC Solver
by Rodrigo Cassineli Palharini, João Luiz F. Azevedo and Diego Vera Sepúlveda
Aerospace 2025, 12(8), 651; https://doi.org/10.3390/aerospace12080651 - 23 Jul 2025
Viewed by 331
Abstract
During atmospheric reentry, a significant number of chemical reactions are produced inside the high-temperature shock wave formed upstream of the spacecraft. Chemical reactions can significantly alter the flowfield structure surrounding the vehicle and affect surface properties, including heat transfer, pressure, and skin friction [...] Read more.
During atmospheric reentry, a significant number of chemical reactions are produced inside the high-temperature shock wave formed upstream of the spacecraft. Chemical reactions can significantly alter the flowfield structure surrounding the vehicle and affect surface properties, including heat transfer, pressure, and skin friction coefficients. In this scenario, the primary goal of this investigation is to evaluate the Quantum-Kinetic chemistry model for computing rarefied reactive gas flow over simple and complex geometries. The results are compared with well-established reaction models available for the transitional flow regime. The study focuses on two configurations, a sphere and the Orion capsule, analyzed at different altitudes to assess the impact of chemical nonequilibrium across varying flow rarefaction levels. Including chemical reactions led to lower post-shock temperatures, broader shock structures, and significant species dissociation in both geometries. These effects strongly influenced the surface heat flux, pressure, and temperature distributions. Comparison with results from the literature confirmed the validity of the implemented QK model and highlighted the importance of including chemical kinetics when simulating hypersonic flows in the upper atmosphere. Full article
(This article belongs to the Special Issue Thermal Protection System Design of Space Vehicles)
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21 pages, 3755 KB  
Article
Effect of Pore-Scale Anisotropic and Heterogeneous Structure on Rarefied Gas Flow in Three-Dimensional Porous Media
by Wenqiang Guo, Jinshan Zhao, Gang Wang, Ming Fang and Ke Zhu
Fluids 2025, 10(7), 175; https://doi.org/10.3390/fluids10070175 - 3 Jul 2025
Viewed by 378
Abstract
Porous media have great application prospects, such as transpiration cooling for the aerospace industry. The main challenge for the prediction of gas permeability includes the geometrical complexity and high Knudsen number of gas flow at the nano-scale to micro-scale, leading to failure of [...] Read more.
Porous media have great application prospects, such as transpiration cooling for the aerospace industry. The main challenge for the prediction of gas permeability includes the geometrical complexity and high Knudsen number of gas flow at the nano-scale to micro-scale, leading to failure of the conventional Darcy’s law. To address these issues, the Quartet Structure Generation Set (QSGS) method is improved to construct anisotropic and heterogeneous three-dimensional porous media, and the lattice Boltzmann method (LBM) with the multiple relaxation time (MRT) collision operator is adopted. Using MRT-LBM, the pressure boundary conditions at the inlet and outlet are firstly dealt with using the moment-based boundary conditions, demonstrating good agreement with the analytical solutions in two benchmark tests of three-dimensional Poiseuille flow and flow through a body-centered cubic array of spheres. Combined with the Bosanquet-type effective viscosity model and Maxwellian diffuse reflection boundary condition, the gas flow at high Knudsen (Kn) numbers in three-dimensional porous media is simulated to study the relationship between pore-scale anisotropy, heterogeneity and Kn, and permeability and micro-scale slip effects in porous media. The slip factor is positively correlated with the anisotropic factor, which means that the high Kn effect is stronger in anisotropic structures. There is no obvious correlation between the slip factor and heterogeneity factor. Full article
(This article belongs to the Section Flow of Multi-Phase Fluids and Granular Materials)
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22 pages, 3803 KB  
Article
Effects of Gas–Surface Interaction Conditions on the Performance of Knudsen Force-Based, Low-Pressure Micro Hydrogen Sensors
by Yanli Wang, Xiaowei Wang, Chunlin Du and Zhijun Zhang
Micromachines 2025, 16(5), 593; https://doi.org/10.3390/mi16050593 - 19 May 2025
Viewed by 606
Abstract
Knudsen force phenomenon caused by non-uniform temperature fields in rarefied gas has been a topic of interest among researchers of gas sensing and structure actuating for micro-electromechanical systems (MEMS). The effects of gas–surface interaction conditions (accommodation coefficients, temperature differences, and carrier gases) on [...] Read more.
Knudsen force phenomenon caused by non-uniform temperature fields in rarefied gas has been a topic of interest among researchers of gas sensing and structure actuating for micro-electromechanical systems (MEMS). The effects of gas–surface interaction conditions (accommodation coefficients, temperature differences, and carrier gases) on gas flows and hydrogen detection performance (Knudsen force) in MEMS gas sensors, consisting of a series of triangular cold beams and rectangular hot beams, are studied by using direct simulation Monte Carlo (DSMC) method combined with the Cercignani–Lampis–Lord (CLL) model in this work. The research results reveal that Knudsen force strongly depends on accommodation coefficients, temperature difference, and carrier gases. Specifically, the dependence of Knudsen force on accommodation coefficients is stronger at high pressure than at low pressure. In particular, Knudsen force increases slightly as accommodation coefficients are reduced from 1 to 0.1 but dramatically rises when accommodation coefficients verge on 0. In addition, Knudsen force is almost a linear function of temperature difference. The peak value of Knudsen force can be increased by roughly 28 times when the temperature difference rises from 10 K to 300 K. Last but not least, the linear correlation of hydrogen concentration in binary gas mixtures with Knudsen force is proposed for gas concentration detection in practice. Full article
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18 pages, 4359 KB  
Article
Vortex-Induced Micro-Cantilever Vibrations with Small and Large Amplitudes in Rarefied Gas Flow
by Emil Manoach, Kiril Shterev and Simona Doneva
Appl. Sci. 2025, 15(10), 5547; https://doi.org/10.3390/app15105547 - 15 May 2025
Viewed by 424
Abstract
This study employs a fully coupled fluid–structure interaction (FSI) to investigate the vibrations of an elastic micro-cantilever induced by a rarefied gas flow. Two distinct models are employed to characterize the beam vibrations: the small deflection Euler–Bernoulli beam theory and the large deflection [...] Read more.
This study employs a fully coupled fluid–structure interaction (FSI) to investigate the vibrations of an elastic micro-cantilever induced by a rarefied gas flow. Two distinct models are employed to characterize the beam vibrations: the small deflection Euler–Bernoulli beam theory and the large deflection beam theory. The cantilever is oriented normally to the free stream, creating a regular Kármán vortex street behind the beam, resulting in vortex-induced vibrations (VIV) in the micro-cantilever. The Direct Simulation Monte Carlo (DSMC) method is used to model the rarefied gas flow to capture non-continuum effects. A hybrid numerical approach couples the beam dynamics and gas flow, enabling a fully coupled FSI simulation. A substantial number of numerical computations indicate that the range of vibration amplitudes expands when the natural frequency of the beam approaches the vortex shedding frequency. Notably, the large deflection beam theory predicts that the peak amplitude occurs at a slightly lower frequency than the vortex frequency. In this frequency range, as well as for thinner beams, the amplitude ranges predicted by the large deflection beam theory exceed those obtained from the small deflection beam theory. This finding implies that for more complex behaviours involving nonlinear effects, the large deflection theory may yield more accurate predictions. Full article
(This article belongs to the Special Issue Nonlinear Dynamics in Mechanical Engineering and Thermal Engineering)
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17 pages, 8686 KB  
Article
Modeling Non-Equilibrium Rarefied Gas Flows Past a Cross-Domain Reentry Unmanned Flight Vehicle Using a Hybrid Macro-/Mesoscopic Scheme
by Weiqi Yang, Jing Men, Bowen Xu, Haixia Ding and Jie Li
Drones 2025, 9(4), 239; https://doi.org/10.3390/drones9040239 - 24 Mar 2025
Viewed by 450
Abstract
The cross-domain reentry unmanned flight vehicle passes through thin atmospheres and dense atmospheres when it comes across atmospheres in the near-space area. For the early transition regime, the classical macroscopic and mesoscopic approaches are either not accurate or computational too expensive. The hybrid [...] Read more.
The cross-domain reentry unmanned flight vehicle passes through thin atmospheres and dense atmospheres when it comes across atmospheres in the near-space area. For the early transition regime, the classical macroscopic and mesoscopic approaches are either not accurate or computational too expensive. The hybrid macro-/mesoscopic method is proposed for simulating rarefied gas flows past a cross-domain reentry spheroid–cone unmanned flight vehicle in the present study. The R26 moment scheme is applied in the main flow from a macroscopic point of view, and the discrete velocity method (DVM) is used for solving the Boltzmann equation from a mesoscopic point of view. The simulation results show that the hybrid macro-/mesoscopic scheme is well-suited for non-equilibrium rarefied gas flows past a cross-domain reentry unmanned flight vehicle. The results obtained in this study are consistent with benchmark results, with a maximum density error of 9%. The maximum errors of the heat transfer coefficient and pressure coefficient are 2% and 4.6%, respectively. In addition, as the Knudsen number (Kn) becomes larger, the thickness of the shock layer at the head of the flight vehicle becomes thicker, and non-equilibrium effects become more critical for the aircraft. Since the Boltzmann–Shakhov equation has only been solved close to the wall of the spacecraft, the computational cost can be considerably saved. Full article
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14 pages, 2638 KB  
Article
Losses of Foliage to Defoliating Insects Increase with Leaf Damage Diversity Due to the Complementarity Effect
by Mikhail V. Kozlov and Vitali Zverev
Insects 2025, 16(2), 139; https://doi.org/10.3390/insects16020139 - 31 Jan 2025
Viewed by 971
Abstract
The functioning of ecosystems critically depends on biodiversity. However, the effects of herbivore diversity on plant damage caused by herbivore feeding remain underexplored. In this study, we tested the prediction that relative losses of foliage to defoliating insects increase with leaf damage diversity [...] Read more.
The functioning of ecosystems critically depends on biodiversity. However, the effects of herbivore diversity on plant damage caused by herbivore feeding remain underexplored. In this study, we tested the prediction that relative losses of foliage to defoliating insects increase with leaf damage diversity (LDD), and we also explored the mechanisms underlying the observed LDD patterns. We measured insect herbivory in 501 individuals of three deciduous woody species (Betula pubescens, Salix phylicifolia, and Vaccinium uliginosum) across 38 localities in north-western Russia, collected 8844 leaves damaged by defoliating insects, classifying the 21,073 feeding events observed in these leaves into 29 damage types. Overall, LDD significantly decreased with increasing latitude but showed no variation along elevation or pollution gradients. Herbivory weakly but significantly increased with increasing LDD, and a strong positive correlation between the rarefied number of leaf damage types and their evenness provided evidence for the complementarity effect underlying this herbivory increase, indicating that insects producing different leaf damage types differ in their resource use. Full article
(This article belongs to the Section Insect Ecology, Diversity and Conservation)
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20 pages, 5525 KB  
Article
Rarefied Nozzle Flow Computation Using the Viscosity-Based Direct Simulation Monte Carlo Method
by Deepa Raj Mopuru, Nishanth Dongari and Srihari Payyavula
Fluids 2025, 10(1), 2; https://doi.org/10.3390/fluids10010002 - 24 Dec 2024
Viewed by 1021
Abstract
Micro-nozzles are essential for enabling precise satellite attitude control and orbital maneuvers. Accurate prediction of performance parameters, including thrust and specific impulse, is critical, necessitating careful design of these nozzles. Given the high Knudsen numbers associated with micro-nozzle flows, rarefied gas dynamics often [...] Read more.
Micro-nozzles are essential for enabling precise satellite attitude control and orbital maneuvers. Accurate prediction of performance parameters, including thrust and specific impulse, is critical, necessitating careful design of these nozzles. Given the high Knudsen numbers associated with micro-nozzle flows, rarefied gas dynamics often dominate, and conventional computational fluid dynamics (CFD) methods fail to capture accurate flow expansion behavior. The Direct Simulation Monte Carlo (DSMC) method, developed by Bird, is widely used for modeling rarefied flows; however, it has been primarily implemented on platforms like OpenFOAM and FORTRAN, with limited exploration in MATLAB. This study presents the development of a viscosity-based DSMC (μDSMC) simulation framework in MATLAB for analyzing rarefied gas expansion through micro-nozzles. Key boundary conditions, including upstream and downstream pressure conditions and thermal wall treatments with diffuse reflection, are incorporated into the code. The μDSMC results are validated against traditional DSMC outcomes, showing strong agreement. Grid convergence studies indicate that the radial grid size must be less than one-third of the mean free path, with a more relaxed requirement on axial grid size. Flow characteristics within micro-nozzles are evaluated across varying ambient pressures and gas species in terms of the back pressure ratio, effective exit flow ratio, and exit flow velocity. Studies indicated that a minimum back pressure ratio is required, beyond which the effective nozzle flow expansion is achieved. Parametric analysis further suggests that gases with lower molecular weights are preferable for achieving optimal expansion in micro-nozzles under low ambient pressures. Full article
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26 pages, 881 KB  
Article
Lattice Boltzmann Model for Rarefied Gaseous Mixture Flows in Three-Dimensional Porous Media Including Knudsen Diffusion
by Michel Ho, Jean-Michel Tucny, Sami Ammar, Sébastien Leclaire, Marcelo Reggio and Jean-Yves Trépanier
Fluids 2024, 9(10), 237; https://doi.org/10.3390/fluids9100237 - 9 Oct 2024
Cited by 4 | Viewed by 4154
Abstract
Numerical modeling of gas flows in rarefied regimes is crucial in understanding fluid behavior in microscale applications. Rarefied regimes are characterized by a decrease in molecular collisions, and they lead to unusual phenomena such as gas phase separation, which is not acknowledged in [...] Read more.
Numerical modeling of gas flows in rarefied regimes is crucial in understanding fluid behavior in microscale applications. Rarefied regimes are characterized by a decrease in molecular collisions, and they lead to unusual phenomena such as gas phase separation, which is not acknowledged in hydrodynamic equations. In this work, numerical investigation of miscible gaseous mixtures in the rarefied regime is performed using a modified lattice Boltzmann model. Slip boundary conditions are adapted to arbitrary geometries. A ray-tracing algorithm-based wall function is implemented to model the non-equilibrium effects in the transition flow regime. The molecular free flow defined by the Knudsen diffusion coefficient is integrated through an effective and asymmetrical binary diffusion coefficient. The numerical model is validated with mass flow measurements through microchannels of different cross-section shapes from the near-continuum to the transition regimes, and gas phase separation is studied within a staggered arrangement of spheres. The influence of porosity and mixture composition on the gas separation effect are analyzed. Numerical results highlight the increase in the degree of gas phase separation with the rarefaction rate and the molecular mass ratio. The various simulations also indicate that geometrical features in porous media have a greater impact on gaseous mixtures’ effective permeability at highly rarefied regimes. Finally, a permeability enhancement factor based on the lightest species of the gaseous mixture is derived. Full article
(This article belongs to the Special Issue Rarefied Gas Flows: From Micro-Nano Scale to Hypersonic Regime)
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21 pages, 4512 KB  
Article
Numerical Study of Rarefied Gas Flow in Diverging Channels of Finite Length at Various Pressure Ratios
by Christos Tantos, Foteini Litovoli, Tim Teichmann, Ioannis Sarris and Christian Day
Fluids 2024, 9(3), 78; https://doi.org/10.3390/fluids9030078 - 19 Mar 2024
Cited by 3 | Viewed by 2825
Abstract
In the present work, the gas flows through diverging channels driven by small, moderate, and large pressure drops are studied, considering a wide range of the gas rarefaction from free molecular limit through transition flow regime up to early slip regime. The analysis [...] Read more.
In the present work, the gas flows through diverging channels driven by small, moderate, and large pressure drops are studied, considering a wide range of the gas rarefaction from free molecular limit through transition flow regime up to early slip regime. The analysis is performed using the Shakhov kinetic model, and applying the deterministic DVM method. The complete 4D flow problem is considered by including the upstream and downstream reservoirs. A strong effect of the channel geometry on the flow pattern is shown, with the distributions of the macroscopic quantities differing qualitatively and quantitatively from the straight channel flows. The mass flow rate data set from the complete solution is compared with the corresponding set obtained from the approximate kinetic methodology, which is based on the fully developed mass flow rate data available in the literature. In addition, the use of the end-effect approach significantly improves the applicability range of the approximate kinetic methodology. The influence of the wall temperature on the flow characteristics is also studied and is found to be strong in less-rarefied cases, with the mass flow rate in these cases being a decreasing function of the temperature wall. Overall, the present analysis is expected to be useful in the development and optimization of technological devices in vacuum and aerospace technologies. Full article
(This article belongs to the Special Issue Rarefied Gas Flows: From Micro-Nano Scale to Hypersonic Regime)
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15 pages, 4813 KB  
Article
Examination of Couette Flow with a Pressure Gradient and Heat Conduction Using Molecular Dynamics Simulation
by Esma Pala Öngül and İlyas Kandemir
Appl. Sci. 2024, 14(6), 2313; https://doi.org/10.3390/app14062313 - 9 Mar 2024
Viewed by 1596
Abstract
As computer capabilities improve, Molecular Dynamics simulations are becoming more important for solving various flow problems. In this study, Couette and Poiseuille flows at different wall temperatures were investigated using a hard-sphere Molecular Dynamics simulation approach. Although a low spacing ratio was used [...] Read more.
As computer capabilities improve, Molecular Dynamics simulations are becoming more important for solving various flow problems. In this study, Couette and Poiseuille flows at different wall temperatures were investigated using a hard-sphere Molecular Dynamics simulation approach. Although a low spacing ratio was used in the simulations, the results are valid for rarefied gas flows when proper scaling based on the Knudsen number was used because only binary collisions with a hard-sphere model were considered. The main focus of this study was the examination of the effects of various wall speeds, pressure gradients, and wall temperatures. A pressure gradient was generated by developing a modified selective periodicity condition in the flow direction. With the combined effect of the pressure gradient and the wall velocities, subsonic, transonic, and supersonic speeds in nanochannels were examined. With the combination of different parameters, 1260 simulation cases were conducted. The results showed that there are temperature and velocity slips that are dependent on not only the temperature and velocity values but also on the magnitudes of a pressure gradient. The pressure gradient also caused nonlinearities in temperature and velocity profiles. Full article
(This article belongs to the Section Fluid Science and Technology)
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18 pages, 20687 KB  
Article
Investigation of the Inverse Magnus Effect on a Rotating Sphere in Hypersonic Rarefied Flow
by Yazhong Jiang, Yuxing Ling and Shikang Zhang
Appl. Sci. 2024, 14(3), 1042; https://doi.org/10.3390/app14031042 - 25 Jan 2024
Cited by 1 | Viewed by 2077
Abstract
Explorations involving long-endurance and maneuvering flights in the upper atmosphere, as well as research on atmospheric entries of space debris or asteroids, call for a full understanding of hypersonic rarefied flows. The inverse Magnus effect occurs in the hypersonic rarefied flow past a [...] Read more.
Explorations involving long-endurance and maneuvering flights in the upper atmosphere, as well as research on atmospheric entries of space debris or asteroids, call for a full understanding of hypersonic rarefied flows. The inverse Magnus effect occurs in the hypersonic rarefied flow past a rotating sphere, but the aerodynamic behavior is contrary to the Magnus effect in the continuum flow regime. In this article, a series of such flows are numerically studied using the direct simulation Monte Carlo (DSMC) method. By analyzing the flow fields, as well as the distributions of pressure and shear stress on the sphere, the formation of the inverse Magnus force can be attributed to the tangential momentum transfer between incident gas molecules and the windward surface. The variation laws of aerodynamic parameters with the rotation rate are presented and discussed. Full article
(This article belongs to the Special Issue Advances in Hypersonic Flows)
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16 pages, 6490 KB  
Article
Effects of the Wall Temperature on Rarefied Gas Flows and Heat Transfer in a Micro-Nozzle
by Shurui Zhang, Yong Li, Xudong Wang, Songcai Lu, Yusong Yu and Jun Yang
Micromachines 2024, 15(1), 22; https://doi.org/10.3390/mi15010022 - 22 Dec 2023
Viewed by 1702
Abstract
When the satellite is in orbit, the thruster will experience drastic temperature changes (100–1000 K) under solar radiation, which will affect the rarefied gas flow state in the micro-nozzle structure of the cold gas micro-thruster. In this study, the effect of different wall [...] Read more.
When the satellite is in orbit, the thruster will experience drastic temperature changes (100–1000 K) under solar radiation, which will affect the rarefied gas flow state in the micro-nozzle structure of the cold gas micro-thruster. In this study, the effect of different wall temperatures on the rarefied flow and heat transfer in the micro-nozzle is investigated based on the DSMC method. The micro-nozzle structure in this paper has a micro-channel with a large length-to-diameter ratio of 10 and a micro-scale needle valve displacement (maximum needle valve displacement up to 4 μm). This leads to more pronounced multiscale flow characteristics in the micro-nozzle, which is more influenced by the change in wall temperature. At wall temperatures ranging from 100 K to 1000 K, the spatial distribution of local Kn distribution, slip velocity distribution, temperature, and wall heat flux distribution in the micro-nozzle were calculated. The slip flow region is located in the flow channel and transforms into transition flow as the slip velocity reaches approximately 50 m/s. The spatial distribution of the flow pattern is dominated by the wall temperature at small needle valve opening ratios. The higher the wall temperature, the smaller the temperature drop ratio in the low-temperature region inside the micro-nozzle. The results of the study provide a reference for the design of temperature control of micro-nozzles in cold gas micro-thrusters. Full article
(This article belongs to the Topic Micro-Mechatronic Engineering)
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15 pages, 3972 KB  
Article
Direct Simulation Monte Carlo Simulation of the Effect of Needle Valve Structures on the Rarefied Flow of Cold Gas Thrusters
by Songcai Lu, Xuhui Liu, Xudong Wang, Shurui Zhang, Yusong Yu and Yong Li
Micromachines 2023, 14(8), 1585; https://doi.org/10.3390/mi14081585 - 11 Aug 2023
Cited by 1 | Viewed by 1637
Abstract
The needle valve, serving as the flow control unit of the thruster system, is a crucial component of the entire thruster. Its performance directly impacts the flow state of the rarefied gas in the micro-nozzle structure of the cold gas micro-thruster, thereby exerting [...] Read more.
The needle valve, serving as the flow control unit of the thruster system, is a crucial component of the entire thruster. Its performance directly impacts the flow state of the rarefied gas in the micro-nozzle structure of the cold gas micro-thruster, thereby exerting a significant influence on the high precision and stability of the propulsion system as a whole. This study examines the impact of different needle valve structures on the flow and thrust in micro-nozzles using the DSMC method. The analysis includes discussions on the spatial distribution, Kn distribution, slip velocity distribution, and pressure distribution of the micro-nozzle’s flow mechanism. Notably, increased curvature of the needle valve enhances the flow velocity in the throat and expansion section. The magnitude of the curvature directly affects the flow velocity, with larger curvatures resulting in higher velocities. Comparing different spool shapes, the conical spool shape minimizes the velocity gradient in the high-speed region at the junction between the spool area and the outlet pipe, particularly with a wide opening. Increasing the curvature of the spool leads to a higher velocity in the expansion section. Consequently, an arc-shaped spool valve maximizes the nitrogen flow at the nozzle during wide openings, thereby enhancing thrust. These research findings serve as a valuable reference for the structural design of the needle valve in the micro-nozzle of the cold gas micro-thruster. Full article
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26 pages, 11506 KB  
Article
Silver Vapor Supersonic Jets: Expansion Dynamics, Cluster Formation, and Film Deposition
by Alexander V. Bulgakov, Nikolay Y. Bykov, Alexey I. Safonov, Yuri G. Shukhov and Sergey V. Starinskiy
Materials 2023, 16(13), 4876; https://doi.org/10.3390/ma16134876 - 7 Jul 2023
Cited by 4 | Viewed by 1894
Abstract
Supersonic jets of metal vapors with carrier gas are promising for producing nanostructured metal films at relatively low source temperatures and high deposition rates. However, the effects of the carrier gas on the jet composition and expansion dynamics, as well as on film [...] Read more.
Supersonic jets of metal vapors with carrier gas are promising for producing nanostructured metal films at relatively low source temperatures and high deposition rates. However, the effects of the carrier gas on the jet composition and expansion dynamics, as well as on film properties, remain virtually unexplored. In this work, the free-jet expansion of a mixture of silver vapor with helium in a rarefied regime at an initial temperature of 1373 K is investigated through mass spectrometry and direct-simulation Monte Carlo methods. Introducing the carrier gas into the source is found to result in a transition from a collisionless to a collision-dominated expansion regime and dramatic changes in the Ag jet, which becomes denser, faster, and more forward-directed. The changes are shown to be favorable for the formation of small Ag clusters and film deposition. At a fairly high helium flow, silver Ag2 dimers are observed in the jet, both in the experiment and the simulations, with a mole fraction reaching 0.1%. The terminal velocities of silver atoms and dimers are nearly identical, indicating that the clusters are likely formed due to the condensation of silver vapor in the expanding jet. A high potential of supersonic Ag-He jets for the deposition of nanostructured silver films is demonstrated. The deposited jet Ag2 dimers appear to serve as nucleation centers and, thus, allow for controlling the size of the produced surface nanostructures. Full article
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20 pages, 3747 KB  
Article
Molecular Dynamics Study of the Effect of Charge and Glycosyl on Superoxide Anion Distribution near Lipid Membrane
by Xuan Meng, Huiyu Liu, Ning Zhao, Yajun Yang, Kai Zhao and Yujie Dai
Int. J. Mol. Sci. 2023, 24(13), 10926; https://doi.org/10.3390/ijms241310926 - 30 Jun 2023
Cited by 3 | Viewed by 2194
Abstract
To examine the effects of membrane charge, the electrolyte species and glycosyl on the distribution of negatively charged radical of superoxide anion (·O2) around the cell membrane, different phospholipid bilayer systems containing ·O2 radicals, different electrolytes and phospholipid [...] Read more.
To examine the effects of membrane charge, the electrolyte species and glycosyl on the distribution of negatively charged radical of superoxide anion (·O2) around the cell membrane, different phospholipid bilayer systems containing ·O2 radicals, different electrolytes and phospholipid bilayers were constructed through Charmm-GUI and Amber16. These systems were equilibrated with molecular dynamics by using Gromacs 5.0.2 to analyze the statistical behaviors of ·O2 near the lipid membrane under different conditions. It was found that in the presence of potassium rather than sodium, the negative charge of the phospholipid membrane is more likely to rarefy the superoxide anion distribution near the membrane surface. Further, the presence of glycosyl significantly reduced the density of ·O2 near the phospholipid bilayer by 78.3% compared with that of the neutral lipid membrane, which may have a significant contribution to reducing the lipid peroxidation from decreasing the ·O2 density near the membrane. Full article
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