Molecular Flow Research Articles

Development of a simple calculation method for the conductance of rarefied gas flow in cylindrical pipe applicable to divertor exhaust investigation of nuclear fusion reactor

ABSTRACT A gas pressure distribution calculation method for viscous laminar and intermediate flows is developed. By introducing the pseudo-conductance for viscous laminar flow, linearized equations describing pressure distribution are obtained. In intermediate flow, the pressure distribution is iteratively obtained. The validity of the method is confirmed by demonstrating a pressure in a long-tube flow path with various flow rates. The result smoothly connects theoretical curves of molecular flow and viscous laminar flow between two regions. Then, the calculation method is applied to an actual device and is compared to the measurement. The comparison between the calculation and measurement shows the qualitative agreement and reveals the requirement for a more detailed implementation of the actual conditions.

Numerical simulation of neutral gas dynamics in the W7-X sub-divertor

The present work presents a 2D and 3D modeling of the neutral gas flow in the sub-divertor region of the W7-X. The investigations have been done using the DIVGAS code. The complex 2D and 3D geometries of the divertor components in the sub-divertor region have been considered and the Standard and High-Iota magnetic configurations have been numerically simulated. The main objective of this study is to investigate the dynamics of neutral particles in the sub-divertor region including the effects due to geometry and toroidal and poloidal leakages located at the divertor targets and baffles on the achieved pumping efficiency. A sensitivity analysis has been performed for the effect of various geometrical and flow parameters on the pumping performance, under different plasma scenarios. The considered incoming fluxes in the sub-divertor range between 1020 to 1022 (H2 s−1). The main conclusions, which can be extracted from the present numerical analysis could be summarized as follows; a large fraction of incoming neutral particle flux i.e. >70% on the low iota side and >40% for the high iota side is leaked back to the main divertor region, while higher incoming neutral fluxes facilitate the increase of the pumped flux as well as the decrease of the outflux. It has been estimated that a small fraction ∼3%–4% of the incoming neutral flux is being pumped via the turbo-molecular pumps. The closure of the toroidal leakages as well as the inclination of the pumping gap panel by 9o facilitate the increase of the pumped flux, but considering the all the engineering constraints, the latter option seems to be more easy to be implemented. For low incoming neutral fluxes (∼1020 H2 s−1) and for the case of AEH section, free molecular flow conditions are estimated and therefore neutral-neutral collisions could be neglected. For higher incoming neutral fluxes and for both AEH and AEP sections neutral-neutral collisions play a significant role in the flow establishment. A comparison with available experimental measurements of the neutral pressure in the sub-divertor has been performed for Standard and High-Iota plasma discharges. The 3D DIVGAS simulations predict qualitatively the experimental data with relative deviation between 25 and 63%. All the above numerical findings will actively support the optimization of the W7-X particle exhaust, in view of the experimental campaign OP2.

Novel modelling of metal atoms diffusion and ion transport in ECR plasma relevant to ion sources and in-plasma nuclear physics studies

Metals can be injected into electron cyclotron resonance ion sources (ECRIS) via different techniques, among which resistive ovens are used to vaporize neutral materials, later captured by the energetic plasma that will step-wise ionize them, hence giving multiply charged ion beams for accelerators. Recently, PANDORA, a novel ECR plasma trap, has been conceived to perform interdisciplinary research spanning from nuclear physics to astrophysics, where in-plasma high charge states of metallic species are demanded. However, a full knowledge on the vaporization method and on the coupling of neutral atoms with plasma and its overall dynamics is still not available. Simulations, hence, are of fundamental relevance to improve the overall efficiency, reduce consumption of rare expensive isotopes, and to improve the ion source performance. We present a numerical study about metallic species suitable for oven injection in ECRIS, focusing on metals diffusion, transport, and wall deposition under molecular flow regime. We studied the metal dynamics with and without plasma. Results underline the plasma role on a space-dependent conversion yield, reflecting the strongly inhomogeneous ECR plasma. The plasma and its parameters have been modelled using an established self-consistent particle-in-cell model. The numerical tool is conceived for the PANDORA plasma trap but can be extended to other ECR plasmas and traps. As test cases we studied the 134Cs and 48Ca radioisotopes, as metals of interest for the modern nuclear physics. A focus is given on the β-decaying 134Cs, as an application case for PANDORA, providing quantitative estimates of the γ-detection signal-poisoning effect by neutral metals deposition at the chamber wall.

Optimal attitude planning along torque equilibrium points using aerodynamic database for deorbiting large space debris

Currently, considerable attention is being directed toward active debris removal (ADR) using small, cost-effective satellites. From high altitude to re-entry, ADR missions use thrusters that consume significant amounts of fuel. The volume of the propulsion system in these satellites can be quite large, and it is difficult for a small satellite to accommodate a large-scale propulsion system. Thus, active utilization of atmospheric drag is being considered for small satellites with low capability. However, the principal challenge for small satellites to remove large debris is to deal with the large disturbance torque caused by strong atmospheric drag on the debris. This paper proposes attitude guidance around an equilibrium (balance) point in attitude dynamics acted on by gravity gradient and aerodynamic torques. The desired attitude is set to optimize two conflicting objectives: maximizing the projection area to generate large aerodynamic force and minimizing the disturbance torque. In this paper, we develop an aerodynamic database (ADDB) by rigorously calculating the aerodynamic torque for each altitude and solar array paddle (SAP) rotation based on an aerodynamic characteristic model of free molecular flow. Using the ADDB, the SAP angle and orbit altitude effects on the torque equilibrium attitude (TEA) are clarified. Then, the mean disturbance torque map at each orbit altitude is introduced to obtain the candidate TEA paths. The effectiveness of the proposed paths for debris descent is demonstrated through numerical simulations.

Aerodynamic Analysis of Deorbit Drag Sail for CubeSat Using DSMC Method

Reducing space debris is a critical challenge in current space exploration. This study focuses on designing a drag sail for CubeSat models and examining their aerodynamic properties using the direct simulation Monte Carlo (DSMC) method. The analysis encompasses the aerodynamic performance of intricate three-dimensional shapes with varying sail dimensions at orbital altitudes of 125 km, 185 km, 300 km, and 450 km. Additionally, free molecular flow (FMF) theory is applied and compared with the DSMC findings for both a flat-plate model and the CubeSat. The results reveal that FMF accurately predicts the drag coefficient at altitudes of 185 km and above, while significant discrepancies occur at lower altitudes due to increased inter-molecular collisions. This study also suggests that the drag sail substantially enhances the CubeSat’s drag force, which effectively reduces its deorbiting time.

Damping separation of finite open systems in gravity-related experiments in the free molecular flow regime

Damping separation of finite open systems in gravity-related experiments in the free molecular flow regime

Rarefied gas flow in functionalized microchannels

The interaction of rarefied gases with functionalized surfaces is of great importance in technical applications such as gas separation membranes and catalysis. To investigate the influence of functionalization and rarefaction on gas flow rate in a defined geometry, pressure-driven gas flow experiments with helium and carbon dioxide through plain and alkyl-functionalized microchannels are performed. The experiments cover Knudsen numbers from 0.01 to 200 and therefore the slip flow regime up to free molecular flow. To minimize the experimental uncertainty which is prevalent in micro flow experiments, a methodology is developed to make optimal use of the measurement data. The results are compared to an analysis-based hydraulic closure model (ACM) predicting rarefied gas flow in straight channels and to numerical solutions of the linearized S-model and BGK kinetic equations. The experimental data shows that if there is a difference between plain and functionalized channels, it is likely obscured by experimental uncertainty. This stands in contrast to previous measurements in smaller geometries and demonstrates that the surface-to-volume ratio of 0.4 μ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\upmu$$\\end{document}m-1\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$^{-1}$$\\end{document} seems to be too small for the functionalization to have a strong influence and highlights the importance of geometric scale for surface effects. These results also shed light on the molecular reflection characteristics described by the TMAC.

Interplay between lipid dysregulation and ferroptosis in chondrocytes and the targeted therapy effect of metformin on osteoarthritis

IntroductionOsteoarthritis (OA) is a devastating whole-joint disease affecting a large population worldwide; the role of lipid dysregulation in OA and mechanisms underlying targeted therapy effect of lipid-lowering metformin on OA remains poorly defined. ObjectivesTo investigate the effects of lipid dysregulation on OA progression and to explore lipid dysregulation-targeting OA treatment of metformin. MethodsRNA-Seq data, biochemical, and histochemical assays in human and murine OA cartilage as well as primary chondrocytes were utilized to determine lipid dysregulation. Effects of metformin, a potent lipid-lowering medication, on ACSL4 expression and chondrocyte metabolism were determined. Further molecular experiments, including RT-qPCR, western blotting, flow cytometry, and immunofluorescence staining, were performed to investigate underlying mechanisms. Mice with intra-articular injection of metformin were utilized to determine the effects on ACLT-induced OA progression. ResultsACSL4 and 4-HNE expressions were elevated in human and ACLT-induced mouse OA cartilage and IL-1β-treated chondrocytes (P < 0.05). Ferrostatin-1 largely rescued IL-1β-induced MDA, lipid peroxidation, and ferroptotic mitochondrial morphology (P < 0.05). Metformin decreased the levels of OA-related genes (P < 0.05) and increased the levels of p-AMPK and p-ACC in IL-1β-treated chondrocytes. Intra-articular injection of metformin alleviated ACLT-induced OA lesions in mice, and reverted the percentage of chondrocytes positive for MMP13, Col2a1, ACSL4 and 4-HNE in ACLT mice (P < 0.05). Ferroptotic chondrocytes promoted the recruitment and chemotaxis of RAW264.7 cells via CCL2, which was blocked by metformin in vitro (P < 0.05). ConclusionWe establish a critical role of polyunsaturated fatty acids metabolic process in OA cartilage degradation and define metformin as a potential OA treatment. Metformin reshapes lipid availability and ameliorates chondrocyte ferroptosis sensitivity via the AMPK/ACC pathway. In the future, gene-edited animals and extensive omics technologies will be utilized to reveal detailed lipids’ involvement in cartilage lesions.

Abstract 7487: Construction of a reliable CTC detection method and validity evaluation of CTC markers in colorectal cancer

Abstract Even in modern times when medical technology has advanced, cancer remains a life-threatening disease, and recurrence and metastasis are major issues in cancer treatment. The characteristics of cancer cells change with progression and treatment. Therefore, timely evaluation on their characteristics and decision on the treatment strategy are required. Circulating tumor cells (CTCs) are released into blood vessels in solid tumors and promote metastasis by circulating in the blood. CTCs are thus attractive targets for liquid biopsy and can provide useful information for selection of appropriate treatment. To obtain reliable results from CTC testing, it is important to prove that the detected cells are derived from cancerous tissue. In molecular tests targeting CTCs, it is still unclear whether the detected cells are derived from cancer tissue displaying genetic mutations. Aiming to establish reliable CTC testing, we have developed a simple method using molecular imaging flow cytometry to detect APC gene mutation together with Cytokeratin and Vimentin, which are epithelial-mesenchymal transition markers. Since, abnormalities in the APC gene are detected in 60-70% of colorectal cancer patients, detecting such mutations provides strong evidence that the detected cells are derived from cancerous tissue. Here, we show that upon evaluation of analytical performance of our method using cells isolated from cancerous tissue, our method showed high concordance rate against APC gene mutation. A clinical proof-of-concept using 5 mL of whole blood from colorectal cancer patients revealed that counts of cells with APC mutation in blood and cells with Cytokeratin and/or Vimentin expression in blood are highly correlated. Our results demonstrated a pathological stage-dependent increase in the count and frequency of Cytokeratin and/or Vimentin positive CTCs. We believe that our study not only establishes a practical approach for identifying CTCs in cancer patients but also provides potential implications in clinical practice, prognostic evaluation, and selection of treatment strategies. Citation Format: Yusuke Takahashi, Yuichi Ijiri, Shiki Fujino, Nakhaei Elnaz, Ayuko Kishimoto, Kentaro Shirai, Shigeki Iwanaga, Masatoshi Yanagida, Ali Asgar Bhagat, Norikatsu Miyoshi. Construction of a reliable CTC detection method and validity evaluation of CTC markers in colorectal cancer [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2024; Part 1 (Regular Abstracts); 2024 Apr 5-10; San Diego, CA. Philadelphia (PA): AACR; Cancer Res 2024;84(6_Suppl):Abstract nr 7487.

Stress-free single-cell transcriptomic profiling and functional genomics of murine eosinophils.

Eosinophils are a class of granulocytes with pleiotropic functions in homeostasis and various human diseases. Nevertheless, they are absent from conventional single-cell RNA sequencing atlases owing to technical difficulties preventing their transcriptomic interrogation. Consequently, eosinophil heterogeneity and the gene regulatory networks underpinning their diverse functions remain poorly understood. We have developed a stress-free protocol for single-cell RNA capture from murine tissue-resident eosinophils, which revealed distinct intestinal subsets and their roles in colitis. Here we describe in detail how to enrich eosinophils from multiple tissues of residence and how to capture high-quality single-cell transcriptomes by preventing transcript degradation. By combining magnetic eosinophil enrichment with microwell-based single-cell RNA capture (BD Rhapsody), our approach minimizes shear stress and processing time. Moreover, we report how to perform genome-wide CRISPR pooled genetic screening in ex vivo-conditioned bone marrow-derived eosinophils to functionally probe pathways required for their differentiation and intestinal maturation. These protocols can be performed by any researcher with basic skills in molecular biology and flow cytometry, and can be adapted to investigate other granulocytes, such as neutrophils and mast cells, thereby offering potential insights into their roles in both homeostasis and disease pathogenesis. Single-cell transcriptomics of eosinophils can be performed in 2-3 d, while functional genomics assays may require up to 1 month.

Intravoxel Incoherent Motion Diffusion-Weighted MRI, Fat Quantification, and Electromyography: Correlation in Polymyositis and Dermatomyositis.

(1) Background: The intravoxel incoherent motion (IVIM) model can provide information about both molecular diffusion and blood flow for the evaluation of skeletal muscle inflammation. MRI-based fat quantification is advantageous for assessing fat infiltration in skeletal muscle. (2) Purpose: We aimed to quantitatively measure various parameters associated with IVIM diffusion-weighted imaging (DWI) and fat quantification in the muscles of patients with polymyositis and dermatomyositis using magnetic resonance imaging and to investigate the relationship between these parameters and electromyography (EMG) findings. (3) Material and methods: Data were retrospectively evaluated for 12 patients with polymyositis and dermatomyositis who underwent thigh MRI, including IVIM-DWI and fat quantification. The IVIM-derived parameters included the pure diffusion coefficient (D), pseudodiffusion coefficient (D*), and perfusion fraction (f). Fat fraction values were assessed using the six-point Dixon technique. Needle EMG was performed within 9 days of the MRI. (4) Results: The f values (19.02 ± 4.87%) in muscles with pathological spontaneous activity on EMG were significantly higher than those (14.60 ± 5.31) in muscles without pathological spontaneous activity (p < 0.027). There were no significant differences in D, D*, ADC, or fat fraction between muscles with and without pathologic spontaneous activity. Significant negative correlations were observed between fat fraction and amplitude (r = -0.402, p < 0.015) and between fat fraction and duration (r = -0.360, p < 0.031). (5) Conclusion: The current study demonstrates that IVIM-DWI and fat quantification using 3.0 T MRI may aid in predicting EMG findings in patients with polymyositis and dermatomyositis and promote the pathophysiological study of idiopathic inflammatory myopathies.

Metal evaporation dynamics in electron cyclotron resonance ion sources: plasma role in the atom diffusion, ionisation, and transport

We present a numerical study of metals dynamics evaporated through resistively heated ovens in electron cyclotron resonance (ECR) plasma traps, used as metal ion beam injectors for accelerators and multi-disciplinary research in plasma physics. We use complementary numerical methods to perform calculations in the framework of the PANDORA trap. The diffusion and deposition of metal vapours at the plasma chamber’s surface are explored under molecular flow regime, with stationary and time-dependent particle fluid calculations via COMSOL Multiphysics®. The ionisation of vapours is then studied in the strongly energised ECR plasma. We have developed a Monte Carlo (MC) code to simulate the in-plasma metal ions’ dynamics, coupled to particle-in-cell simulations of the plasma physics in the trap. The presence of strongly inhomogeneous plasmas leads to charge-exchange and electron-impact ionisations of metals, in turn affecting the deposition rate/pattern of the metal on the walls of the trap. Results show how vapours dynamics depends both on evaporated metals and the plasma target. The 134Cs, 176Lu, and 48Ca isotopes were investigated, the first two being radioisotopes interesting for the PANDORA project, and the third as one of the most required rare isotope by the nuclear physics community. We present an application of the study: MC computing the γ activity due to the deposited radioactive neutral nuclei during the measurement time, we quantitatively estimated the overall γ-detection system’s efficiency using GEANT4, including the poisoning γ-signal from the walls of the trap, relevant for the γ-tagging of short-lived nuclei’s decay rate in the PANDORA experiment. This work can give valuable support both to the evaporation technique and plasma source optimisation, for improving the metal ion beam production, avoiding huge deposit/waste of metals known to affect the long-term source stability, as well as for radio-safety aspects and reducing material waste in case of rare isotopes.

Elucidation of the mechanism of action of ailanthone in the treatment of colorectal cancer: integration of network pharmacology, bioinformatics analysis and experimental validation.

Background: Ailanthone, a small compound derived from the bark of Ailanthus altissima (Mill.) Swingle, has several anti-tumour properties. However, the activity and mechanism of ailanthone in colorectal cancer (CRC) remain to be investigated. This study aims to comprehensively investigate the mechanism of ailanthone in the treatment of CRC by employing a combination of network pharmacology, bioinformatics analysis, and molecular biological technique. Methods: The druggability of ailanthone was examined, and its targets were identified using relevant databases. The RNA sequencing data of individuals with CRC obtained from the Cancer Genome Atlas (TCGA) database were analyzed. Utilizing the R programming language, an in-depth investigation of differentially expressed genes was carried out, and the potential target of ailanthone for anti-CRC was found. Through the integration of protein-protein interaction (PPI) network analysis, GO and KEGG enrichment studies to search for the key pathway of the action of Ailanthone. Then, by employing molecular docking verification, flow cytometry, Transwell assays, and Immunofluorescence to corroborate these discoveries. Results: Data regarding pharmacokinetic parameters and 137 target genes for ailanthone were obtained. Leveraging The Cancer Genome Atlas database, information regarding 2,551 differentially expressed genes was extracted. Subsequent analyses, encompassing protein-protein interaction network analysis, survival analysis, functional enrichment analysis, and molecular docking verification, revealed the PI3K/AKT signaling pathway as pivotal mediators of ailanthone against CRC. Additionally, the in vitro experiments indicated that ailanthone substantially affects the cell cycle, induces apoptosis in CRC cells (HCT116 and SW620 cells), and impedes the migration and invasion capabilities of these cells. Immunofluorescence staining showed that ailanthone significantly inhibited the phosphorylation of AKT protein and suppressed the activation of the PI3K/AKT signaling pathway, thereby inhibiting the proliferation and metastasis of CRC cells. Conclusion: Therefore, our findings indicate that Ailanthone exerts anti-CRC effects primarily by inhibiting the activation of the PI3K/AKT pathway. Additionally, we propose that Ailanthone holds potential as a therapeutic agent for the treatment of human CRC.

Direct numerical simulation of supersonic nanoparticles flow in free-molecule regime using the angular coefficient method

We employ molecular flow methods to numerically simulate the supersonic nanoparticles flow in free-molecule regime. To streamline the computational complexity, interaction forces between the gas and solid particles are disregarded. We first develop a discrete phase model (DPM) method that integrates the non-rigid body collision model, enabling an accurate simulation of nanoparticle diffusion under the influence of the drag force and Brownian motion force. The nanoparticles considered in this study have sizes below 10 nm, and the accuracy of the DPM method is verified by comparing its results with experimental data. Subsequently, we theoretically and numerically investigate the transmission probability and number density of N2 molecules flowing through two-dimensional (2D) channels and three-dimensional (3D) tubes by using the angular coefficient (AC) method and the direct simulation Monte Carlo (DSMC) method. The findings indicate that as the diameter of the nanoparticle (dp) decreases to 1 nm, the diffusion coefficient (D) and the root mean square displacement (x) of nanoparticles approach the N2 molecules. The microscopic velocity of most N2 molecules falls within the range of 62–1400 m/s, and the macroscopic velocity of N2 flow falls within the range of Ma = 1.28–1.35. In contrast to the DSMC method, the AC method exhibits enhanced accuracy even with a reduced number of grids and obviates the process for large-scale sampling. Additionally, the solution time required by the AC method is approximately 1/10 and 1/13–1/32 of the DSMC method in 3D cylindrical tubes and 2D channels, respectively. Moreover, the AC method demonstrates superior adaptability when dealing with complex geometries.

The direct Monte Carlo simulation of microchannel flows for a large Knudsen number range

In recent years, porous materials containing micro- and nano-scale pores have found widespread applications. As the pore size decreases in such materials, rarefaction effects become significant in the pore flow, making the study of flow characteristics under higher Knudsen number conditions particularly crucial. In this work, through a direct simulation Monte Carlo (DSMC) method, an in-depth investigation is conducted into the gas flow characteristics and Klinkenberg effect in porous media with pore sizes ranging from 1 nm to 50 μm and Knudsen numbers spanning from 0.02 (slip flow) to 1200 (free molecular flow). The feasibility of using the DSMC method to simulate an internal free molecular flow in a porous medium under extreme rarefaction conditions with a Knudsen number of 1200 is validated. Furthermore, the impact of the gas pressure and porous medium pore size on the permeability is examined. The results reveal that with an increase in the Knudsen number, the dominant forces in the flow field transition from viscous forces to Knudsen diffusion, leading to a gradual increase in permeability. A comparative analysis reveals that existing apparent permeability models only provide satisfactory descriptions under certain Knudsen number conditions. Re-fitting the coefficient of the Kawagoe model and incorporating viscosity corrections leads to an apparent permeability model that can provide good predictions over a broader range of Knudsen numbers.

Automated Image Analysis for Detection of Coccidia in Poultry.

Coccidiosis, caused by the protozoan Eimeria sp., is one of the most common and costly diseases impacting the poultry industry. To establish effective control measures, it is essential to identify these protozoa. Typical methods for identifying and determining the severity of the protozoal infection include intestinal lesion scoring or enumeration of the protozoal oocysts in fecal samples. Standard analysis methods require highly skilled technicians or veterinarians to manually identify and manually enumerate these protozoal parasites. This process is labor intensive, time-consuming, and susceptible to human error. None of the current methods available, including molecular flow cytometry or even digital image analysis, can determine if an oocyst is sporulated or not. Oocysts are not infectious until they sporulate. The goal of this study was to design an automated model using Artificial Intelligence (AI) to expedite the process of enumeration, improve the efficiency and accuracy of the species identification, and determine the ability of the oocysts to infect. To this end, we trained and evaluated computer vision models based on the Mask RCNN neural network architecture. A model was trained to detect and differentiate three species and to determine sporulation for each (totaling six detection groups). This model achieved a mean relative percentage difference (RPD) of 5.64%, representing a slight overcount compared to manual counts, averaging across all groups. The mean RPD for each group individually fell within a range from -33.37% to 52.72%. These results demonstrate that these models were speedy and had high agreement with manual counts, with minimal processing of field-quality samples. These models also could differentiate the sporulation status of the oocysts, providing critical diagnostic information for potential field applications.

Simulated conformality of atomic layer deposition in lateral channels: the impact of the Knudsen number on the saturation profile characteristics.

Atomic layer deposition (ALD) is exceptionally suitable for coating complex three-dimensional structures with conformal thin films. Studies of ALD conformality in high-aspect-ratio (HAR) features typically assume free molecular flow conditions with Knudsen diffusion. However, the free molecular flow assumption might not be valid for real ALD processes. This work maps the evolution of the saturation profile characteristics in lateral high-aspect-ratio (LHAR) channels through simulations using a diffusion-reaction model for various diffusion regimes with a wide range of Knudsen numbers (106 to 10-6), from free molecular flow (Knudsen diffusion) through the transition regime to continuum flow conditions (molecular diffusion). Simulations are run for ALD reactant partial pressures spanning several orders of magnitude with the exposure time kept constant (by varying the total exposure) and with the total exposure kept constant (by varying the exposure time). In a free molecular flow, for a constant total exposure, the saturation profile characteristics are identical regardless of the LHAR channel height and the partial pressure of the reactant. Under transition regime and continuum conditions, the penetration depth decreases and the steepness of the adsorption front increases with decreasing Knudsen number. The effect of varying individual parameters on the saturation profile characteristics in some cases depends on the diffusion regime. An empirical "extended slope method" is proposed to relate the sticking coefficient to the saturation profile's characteristic slope for any Knudsen number.

Metallic Neutral Vapours Diffusion in Electron Cyclotron Resonance Ion Sources: Fluid Dynamics and Particle Tracing Simulations

Resistive oven technique is used to inject vapours of metallic species in electron cyclotron resonance (ECR) plasma traps, where plasma provides step-wise ionization of neutral metals, producing charged ion beams for accelerators. We present a numerical survey of metallic species suitable for oven injection in ECR ion sources, studying neutrals diffusion and deposition under molecular flow regime. These aspects depend on geometry of the evaporation inlet, thermodynamics, and plasma parameters, which strongly impact on ionization and charge-exchange rate, thus on the fraction of reacting neutrals. We considered diffusion of metals with and without plasma. The plasma and its parameters have been modelled considering an established self-consistent particle-in-cell model. Numerical predictions might be relevant to reduce the metal consumption, to increase the overall efficiency, and to improve the plasma ion source performances. As test case, we studied the 134Cs isotope, as one of the alkali metals of interest for the modern nuclear physics.

Molecular dynamics simulation of effect of non-condensable gases on heat transfer of water molecule flow in nanochannels

With the development of higher performance and miniaturization of electronic components, the flow heat transfer of working fluids in nanochannels has received more attention. To elucidate this phenomenon, molecular dynamics simulations are used to simulate the behaviors of fluids within nanochannels at temperatures of 300 K, 325 K, and 350 K. Water serves as a flow medium, with argon substituted for any non-condensable gases. In the flow process, argon atoms aggregate into clusters that are characterized by high potential energy. As the temperature rises, the concomitant increases in the fluid’s potential energy, which leads to the gradual diminution or complete dissipation of these clusters. A minor presence of gas atoms can facilitate fluid movement; however, an excess of argon promotes the formation of larger gaseous clusters in the central region of the channel, thereby impeding fluid flow. Concurrently, the application of heat to the fluid appreciably diminishes the coefficient of flow resistance. The temperature of the fluid in the near-wall region exceeds that of the central area. In the clusters, the atoms exhibit heightened activity, leading to an increase in the average molecular kinetic energy and a concomitant rise in temperature. The inherent hydrogen-bonding structure of water enhances heat transfer within the nanochannels. Argon atoms exert an influence on the number of hydrogen bonds, and rising temperatures disrupts the hydrogen-bond network established by water molecules, ultimately leading to a decrease of the Nusselt number. This investigation offers insights into the heat transfer dynamics of water molecular flow within microchannels under the perturbation of non-condensable gases, thereby furnishing theoretical guidance for enhancing heat transfer within electronic devices.

Investigating the temperature distribution behavior and flow parameters of argon fluid in a nanochannel with changing dimensions of the obstacle using the molecular dynamics (MD) method

This article, examines the flow of argon inside a nanochannel with respect to the molecular dynamics (MD) in the free molecular flow regime using LAMMPS software. The nanochannel is made of copper featuring a square cross-section and obstacles of varying dimensions and values. In this study, the flow of argon fluid is three-dimensional. To gain a deeper understanding of the effect of solid walls within the nanochannel and their influence on flow behavior, the research is simulated in a nanochannel with all side walls for the 3D model and without side walls for the 2D model. This research assesses the effect of the obstacles’ dimensions and values on the nanochannel wall surface and areas above the wall surface. The total dimensions of all simulated two- and three-dimensional atomic structures with a square cross-section are assumed to be 60 × 60 × 100 Å3. and the presence of square obstacles (with dimensions of 8 × 8 × 8 Å3) and rectangular obstacles (with dimensions of 8 × 18 × 8 Å3) is examined. This study seeks to understand the influence on flow behavior, temperature distribution, density, heat flux, velocity, and thermal conductivity coefficient. This study is simulated using a time step of 1 fs for 10,000 time steps, involving approximately 10,000–15,000 argon and copper atoms. The results of this research indicate that obstacles with structures of P and R and larger dimensions increase the number of solid atoms exhibiting stronger attractive forces. Compared to a smooth nanochannel, the thermal exchange between fluid and solid atoms results in a density increase of 17.5 % and 17.3 %, respectively. On the other hand, in the 3D nanochannel, the sidewalls of the nanochannel have reduced the effect of the presence of R and P obstacles with larger dimensions, which comparing to a smooth nanochannel, have increased the density by 8.21 % and 7.53 %, respectively. The obstacles with different spatial positions (P and R structures) in the two-dimensional nanochannel cause a rise in the thermal conductivity coefficient. The P structure obstacles have a better effect on the thermal conductivity coefficient in the 2D nanochannel compared to the R structure. In the three-dimensional nanochannel, utilizing smaller obstacles proves to be more effective because it results in better atom distribution or temperature distribution due to increased atomic collisions in the central region compared to the wall regions.