Dynamics Method Research Articles

Evaluation and optimization of interventional blood pump based on hydraulic performances and hemocompatibility performances

This study was designed to investigate the effects of hemodynamic environment and design factors on the hydraulic performance and hemocompatibility of interventional blood pumps using computational fluid dynamics methods combined with specialized mathematical models. These analyses assessed how different hemodynamic environments (such as support mode and artery size) and blood pump configurations (including entrance/exit blade angles, rotor diameter, blade number, and diffuser presence) affect hydraulic performance indicators (rotational speed, flow rate, pressure head, and efficiency) and hemocompatibility indicators (bleeding, hemolysis, and thrombosis). Our findings indicate that higher perfused flow rates necessitate greater rotational speeds, which, in turn, reduce both efficiency and hemocompatibility. As the artery size increases, the hydraulic performance of the pump improves but at the cost of worsening hemocompatibility. Among the design parameters, optimal configurations exist that balance both hydraulic performance and hemocompatibility. Notably, a configuration without a diffuser demonstrated better hydraulic performance and hemocompatibility compared to one with a diffuser. Further analysis revealed that flow losses primarily contribute to the degradation of hydraulic performance and deterioration of hemocompatibility. Shear stress was identified as the major cause of blood damage in interventional blood pumps, with residence time having a limited impact. This study comprehensively explored the effects of operating environment and design parameters on catheter pump performance using a multi-faceted blood damage model, providing insights into related complications from a biomechanical perspective. These findings offer valuable guidance for engineering design and clinical treatment.

Research on the viscosity characteristics of water glycol hydraulic fluids in deep-sea environment from molecular dynamics

The utilization of water glycol as a working medium represents a significant advancement in the realm of deep-sea hydraulic transmission systems. The viscosity of water glycol is a crucial parameter for hydrodynamic lubrication, yet it is profoundly influenced by the environmental conditions of the deep sea. This study employs the TIP4P/2005 water molecule model in conjunction with the optimized potentials for liquid simulations all-atom force field, and non-equilibrium molecular dynamics method to predict the viscosity of water glycol hydraulic fluids with varying compositions under deep-sea conditions. The simulation values agree well with the experimental results. Furthermore, this study introduces a fitting equation that accounts for the effects of composition, temperature, and pressure, enabling the prediction of the viscosity of water glycol hydraulic fluids within the 0–11 000 m sea water environment.

Progressive evolution of the viscous dissipation mechanism from the macroscale to the nanoscale

Recent studies of viscous dissipation mechanisms in impacting droplets have revealed distinct behaviours between the macroscale and nanoscale. However, the transition of these mechanisms from the macroscale to the nanoscale remains unexplored due to limited research at the microscale. This work addresses the gap using the many-body dissipative particle dynamics (MDPD) method. While the MDPD method omits specific atomic details, it retains crucial mesoscopic effects, making it suitable for investigating the impact dynamics at the microscale. Through the analysis of velocity contours within impacting droplets, the research identifies three primary contributors to viscous dissipation during spreading: boundary-layer viscous dissipation from shear flow; rim geometric head loss; and bulk viscous dissipation caused by droplet deformation. This prompts a re-evaluation of viscous dissipation mechanisms at both the macroscale and nanoscale. It reveals that the same three kinds of dissipation are present across all scales, differing only in their relative intensities at each scale. A model of the maximum spreading factor (βmax) incorporating all forms of viscous dissipation without adjustable parameters is developed to substantiate this insight. This model is validated against three distinct datasets representing the macroscale, microscale and nanoscale, encompassing a broad spectrum of Weber numbers, Ohnesorge numbers and contact angles. The satisfactory agreement between the model predictions and the data signifies a breakthrough in establishing a universal βmax model applicable across all scales. This model demonstrates the consistent nature of viscous dissipation mechanisms across different scales and underscores the importance of integrating microscale behaviours to understand macroscale and nanoscale phenomena.

Effects of Residual Water on Proton Transfer-Switching Molecular Device

The excited state proton transfer (ESPT) reaction plays a crucial role in DNA defense and ON-OFF proton-switching molecular devices. o-Hydroxybenzaldehyde (OHBA) is the simplest model-molecule for the ESPT reactions where a proton is transferred from OH to C=O carbonyl groups by photo-excitation. In the present study, the reaction mechanism of ESPT in OHBA was investigated by means of the direct ab initio molecular dynamics (AIMD) method. The triplet (T1) state of OHBA, OHBA(T1), was considered as the excited state of OHBA. The dynamic calculations showed that fast PT occurred from OH to C=O carbonyl groups at the T1 state. The time of PT was calculated to be 34–57 fs in OHBA(T1). The spin density was mainly distributed on the benzene ring (Bz) at time zero. The density was gradually transferred from Bz to C=O as a function of time on the T1 surface. When the spin density on C=O was larger than that on Bz (at time = 35–43 fs), the proton of OH was rapidly transferred to C=O. The localization of spin density on C=O dominated strongly the PT rate. Next, the effects of residual water (H2O) on the PT rate were investigated using OHBA-H2O 1:1-complexes to elucidate the effects of H2O on the PT rate in the ON-OFF proton-switching molecular devices. The PT rates were strongly dependent on the position of H2O around OHBA. The reaction mechanism is discussed based on theoretical results.

Computer-Aided Silicone Rubber Polymer Design Based on Connectivity Index and Molecular Dynamics Methods

Computer-Aided Silicone Rubber Polymer Design Based on Connectivity Index and Molecular Dynamics Methods

An unsupervised group detection method for understanding group dynamics in crowds

Pedestrian groups arrive in large numbers in crowd gatherings, especially of a spiritual nature. Various studies have been done on crowd control in public spaces by analysing the behaviour of pedestrian groups. Understanding group dynamics can help better plan pedestrian facilities and large events. Many existing group sensing models primarily determine social bonding between pedestrians using spatiotemporal parameters, such as distance, directional movement, and overlapping time. However, social bonding determined based on these parameters assumes the bonding to be symmetric, spatially and temporally static and is unaffected by neighbourhood. Our study addresses the issue by relaxing such assumptions and developing an unsupervised group detection model based on potential candidates. The proposed model can handle temporal and spatial variations more effectively than those based on simple spatiotemporal parameters. The model developed is assessed both quantitatively and qualitatively. New metrics are introduced for quantitative evaluation, comparing predicted groups and ground truth instead of pedestrian pairs with ground truth. A visualisation method is developed for the qualitative assessment. Group splits and group merges are calculated to assist in understanding crowd movement patterns. Overall, this study helps in further exploring and assessing groups, which can improve understanding of crowd dynamics.

The Fate of the Formic Acid Proton on the Anatase TiO2(101) Surface

AbstractAs a prototype adsorption reaction of gas Brønsted acid on oxides, we study the adsorption of formic acid on anatase. We perform infrared spectroscopy measurements of adsorbed HCOOH and HCOOD on TiO2 nanopowders, from 13 K up to room temperature in an ultra‐high vacuum chamber. We assign the IR signals via computed spectra from nuclear quantum dynamics simulations using our divide‐and‐conquer semiclassical ab initio molecular dynamics method. The acid proton forms an extraordinarily short and strong hydrogen bond with the surface oxygen. The strength of this hydrogen bond, that compares to H bonds in ice at high pressures, is at the root of a substantial redshift with respect to the typical free OH stretching frequency, which eludes its straightforward detection.

Study on oil film spreading characteristics on the jet lubricating tooth surface of aviation herringbone gear

Purpose During the oil lubrication process of aviation herringbone gears, lubricating oil is injected into and spreads around the tooth surface. Its spreading characteristics directly affect the lubrication state and transmission efficiency of gears. This study aims to investigate the effect of changing the injection parameters and gear operating conditions on the oil film deposition during injection lubrication. Design/methodology/approach The computational fluid dynamics method was used to establish the computational domain for the simulation and optimization using an orthogonal test. The oil film spreading and thickness of the tooth surface were calculated with the change in gear speed, fuel injection distance and fuel injection speed. Optimized oil injection lubrication parameters were obtained, and design ideas were provided for the oil injection lubrication analysis of aviation herringbone gears. Findings Under different operating conditions, such as varying the injection speed, gear rotational speed and injection distance, there were differences in the distribution of the lubricating oil film formed on the tooth surface. The thickness of the oil film decreases as the distance from the injection port increases. The thickness of the oil film deposition can be increased by increasing the injection velocity and reducing the gear rotation speed. The injection distance had a relatively small effect on the spreading thickness of the deposited oil film, affecting only the dynamic spreading process of oil film deposition. Furthermore, the simulation results are compared with the analytical calculation results, and finally the experimental verification is carried out. Originality/value Oil spray lubrication characteristics are important for achieving precise gear lubrication designs in the aerospace field. Peer review The peer review history for this article is available at: https://publons.com/publon/10.1108/ILT-08-2023-0250/

Validated kinetic modelling of ladle furnace process for predicting inclusions in API steel grade

A kinetic model of ladle furnace (LF) process is developed in C++ format using the FactSage database and ChemApp subroutines. The model considers all the process parameters such as ferroalloy and slag dissolution, wire additions, electrical arcing, steel/slag reactions, reoxidation due to slag eye opening, heat exchange between metal/slag, and refractory dissolution. Further, a correlation for inclusion removal rate was developed as a function of argon flow rate, using discrete phase method (DPM) in Computational Fluid dynamics (CFD). Lollypop samples from steel bath and slag samples were collected from the plant for API steel grade for chemical analysis and inclusion characterisation. At LF_in, the inclusions found were mostly alumina spinel with very low amount of Mg (∼3%), followed by spinel at intermediate stage having ∼15 wt. % of Mg and after Ca treatment, inclusions transformed into CaS and Calcium Aluminate type of inclusions. Overall inclusion weight fraction varied from 136 ppm at LF_in to 93 ppm at LF_out. The model calculations were found to give very good prediction for steel and slag chemistry, and inclusion global composition as compared to the plant results. Predicted temperature was found with an accuracy of ± 5 oC, while the calculated inclusion weight fraction was having an accuracy of ±12 ppm.

Research and Analysis of the Small Disturbance Equation in Subsonic, Transonic, and Supersonic Regimes

This paper explores the application of the Small Disturbance Equation (SDE) across subsonic, transonic, and supersonic flow regimes. Derived from the Euler and Navier-Stokes equations, the SDE offers an efficient framework for analyzing aerodynamic behaviors, particularly through the utilization of discretization techniques and iterative solving methods executed in Python. The study assesses the accuracy and limitations of the SDE in detailing essential flow characteristics, revealing that while the equation performs effectively in subsonic and transonic flows, it encounters challenges in supersonic regimes. Nonlinear effects such as shock waves significantly hinder its performance at high speeds. Compared with conventional computational fluid dynamics (CFD) methods, the SDE stands out in scenarios where computational efficiency is paramount. However, its limitations in handling high-speed flows must be carefully considered, highlighting the need for further refinement in its application to supersonic dynamics. This analysis suggests that while the SDE is beneficial for certain aerodynamic studies, its scope and utility are constrained by the inherent complexities of high-speed fluid dynamics.

Untangling stellar components of galaxies: Evaluation of dynamical decomposition methods in simulated galaxies with GalaxyChop

Galaxy formation is intrinsically connected to the distinct evolutionary processes of disk and spheroidal systems, which are the fundamental stellar components of galaxies. Understanding the mutual, dynamical interplay and co-evolution of these components requires a detailed dynamical analysis to allow for disentanglement of these systems. We introduce JEHistogram, a new method for the dynamical decomposition of simulated galaxies into disk and spheroidal stellar components that utilizes the angular momentum and energy of star particles. We evaluate its performance against five previously established methods using a sample of equilibrium galaxies with stellar masses in the range $10^ M_ gal /M_ $. Our assessment involves several metrics, including the completeness and purity of stellar particle classification, scale lengths, mass density profiles, velocity dispersion, and rotational velocity profiles. While all methods approximate the properties of the original components, such as mass fractions and density or velocity profiles, JEHistogram demonstrates a better accuracy, particularly in the inner regions of galaxies where component overlap complicates separation. Additionally, we apply JEHistogram to a Milky Way-like galaxy from the IllustrisTNG cosmological simulations, showcasing its capability to derive properties such as the size, mass, velocity, color, and age of dynamically defined disk and spheroidal components. All the dynamical decomposition methods we analyzed are publicly accessible through the Python package GalaxyChop

Numerical Simulation of Resistance and Flow Field for Submarines near Ice Surface

When a submarine operates in polar regions, the polar environment inevitably impacts its resistance and flow field characteristics, especially when the submarine navigates near the ice surface. This paper investigates the hydrodynamic characteristics of a submarine sailing near the free water surface and the ice surface using computational fluid dynamics (CFD) methods. In order to quantify the impact of ice on the resistance and flow field characteristics of the submarine, the resistance coefficients are calculated for both near ice surface and free surface. The resistance, velocity field, and pressure distribution around the submarine at different depths and speeds are analyzed. The results indicate that the total resistance of the submarine sailing near the ice surface is lower than the free water surface. When the submarine is sailing near the ice surface, its total resistance coefficient decreases with increased submergence depth at a constant Froude number. At a fixed depth, the resistance coefficient also decreases as the Froude number increases. Additionally, when the dimensionless depth relative to the maximum hull diameter (D) exceeds 3.5, it has little effect on the resistance coefficient.

A comparative AIMD study of electronic excitation-induced amorphization in 3C-SiC, TiC, and ZrC

In the present study, an ab initio molecular dynamics (AIMD) method was employed to investigate the effect of electronic excitation on the micro-structural evolution of 3C-SiC, TiC, and ZrC. The AIMD results demonstrated that electron excitation induces a crystalline-to-amorphous phase transition in all carbide compounds. The determined threshold electronic excitation concentration for 3C-SiC, TiC, and ZrC at 300 K is 4.06%, 5.28%, and 4.26%, respectively. The mean square displacement of C atoms is larger than those of Si, Zr, and Ti atoms, which results from the smaller atomic mass of the C atom. These results indicate that the structural amorphization of 3C-SiC, TiC, and ZrC is primarily attributed to the displacement of C atoms. It is noted that amorphization induced by electronic excitation represents a solid–solid transition rather than a solid–liquid transition. It is further verified that the ⟨Si−C⟩ bond is a covalent characteristic, whereas the ⟨Ti−C⟩ or ⟨Zr−C⟩ bond is a mixture of ionic, metallic, and covalent characteristics, which may lead to different radiation tolerances of carbide compounds. The present results suggest that electronic excitation may contribute to the structural amorphization of carbides under low- or medium-energy electron and ion irradiation, and advance the fundamental comprehension of the radiation resistances of carbide compounds.

Engineering and Modeling of Water Flow via Computational Fluid Dynamics (CFD) and Modern Hydraulic Analysis Methods

The manuscripts presented in this Special Issue will both present engineering analyses of problems of contemporary importance in fluid mechanics and hydrodynamics and describe historical water systems and the technologies used to design and operate them by ancient Old and New World water engineers [...]

Exploring the perceived dynamic system driving inequities in the community obesogenic environment

Abstract Introduction Persons in socioeconomically disadvantaged situations (PSEDS) are more susceptible and disproportionally exposed to obesogenic environments, resulting in poorer dietary outcomes and lower levels of physical activity. This study aimed to map the complex dynamic system within the community obesogenic environment driving unhealthy eating and insufficient physical activity among PSEDS in Flanders, and to identify potential local actions. Methods Participatory group model building (GMB), a qualitative system dynamics method, was used to engage PSEDS (n = 7), local decision makers (n = 7) and local stakeholders (n = 5) in two Flemish municipalities. A two-day GMB session was held in each municipality during which a causal loop diagram (CLD) was created and potential local actions were identified by considering causal pathways and reinforcing loops in the system. Results The CLD was designed around two main variables (i) healthy eating and (ii) physical activity among PSEDS. Seven sub-systems could be identified: 1) social environment, 2) facilities and activities, 3) mobility options, 4) information, 5) affordability, 6) safety (specifically for physical activity), and 7) industry and advertisement (specifically for eating behaviour). Several actions to improve the local environment to promote eating behaviour and physical activity among PSEDS were identified. Conclusions The CLD illustrates the complex interactions between individual and environmental determinants contributing to inequalities in eating behaviour and physical activity by including multiple perspectives of community members in socioeconomically disadvantaged situations, local decision makers and local stakeholders. Both the participatory GMB approach and the final CLD visualization can provide the basis for planning local actions for promoting healthy eating behaviour and physical activity among PSEDS. Key messages • Group model building is an effective approach to explore and understand a dynamic complex system through a shared understanding among diverse stakeholders. • A systems approach is valuable to provide a more comprehensive and context-specific understanding of the perceived factors contributing to inequities in the obesogenic environment.

Modulation of Albumin Esterase Activity by Warfarin and Diazepam

Data are accumulating on the hydrolytic activity of serum albumin towards esters and organophosphates. Previously, with the help of the technology of proton nuclear magnetic resonance (1H NMR) spectroscopy, we observed the yield of acetate in the solution of bovine serum albumin and p-nitrophenyl acetate (NPA). Thus, we showed that albumin possesses true esterase activity towards NPA. Then, using the methods of molecular docking and molecular dynamics, we established site Sudlow I as the catalytic center of true esterase activity of albumin. In the present work, to expand our understanding of the molecular mechanisms of albumin pseudoesterase and true esterase activity, we investigated—in experiments in vitro and in silico—the interaction of anticoagulant warfarin (WRF, specific ligand of site Sudlow I) and benzodiazepine diazepam (DIA, specific ligand of site Sudlow II) with albumins of different species, and determined how the binding of WRF and DIA affects the hydrolysis of NPA by albumin. It was found that the characteristics of the binding modes of WRF in site Sudlow I and DIA in site Sudlow II of human (HSA), bovine (BSA), and rat (RSA) albumins have species differences, which are more pronounced for site Sudlow I compared to site Sudlow II, and less pronounced between HSA and RSA compared to BSA. WRF competitively inhibits true esterase activity of site Sudlow I towards NPA and does not affect the functioning of site Sudlow II. Diazepam can slow down true esterase activity of site Sudlow I in noncompetitive manner. It was concluded that site Sudlow I is more receptive to allosteric modulation compared to site Sudlow II.

Microscopic scale influence of functional groups on the displacement behavior of coalbed methane by hot humid flue gas: A molecular simulation study based on the dynamic injection process

Building upon the CO2-ECBM technology (CO2-Enhanced Coaled Methane Recovery Technology), hot flue gas injection for displacing coalbed methane has been proposed to improve methane recovery efficiency and reduce the costs associated with CO2 capture during the displacement process as well as flue gas desulfurization and denitrification at coal-fired power plants. To explore the microscopic mechanisms of displacement and the influence of functional groups, this study used Molecular Dynamics (MD) and Grand Canonical Monte Carlo (GCMC) methods with Materials Studio software to model slit pores grafted with various functional groups for gas adsorption simulations. The adsorption characteristics of eight key functional groups (-C=OCH₃, -COOH, -CH₂OH, Ar-OH, -OCH₃, -C6H6, -CH₃, -CH₂) for hot flue gas and methane were analyzed, focusing on adsorption strengths and underlying mechanisms. Simulations of the dynamic injection of hot flue gas were conducted, monitoring energy changes and methane density distribution to establish the relationship between adsorption strength and the difficulty of coalbed methane (CBM) displacement. The results indicate that in this simulation, the methane displacement efficiency using hot flue gas to displace coalbed methane exceeded 98%, demonstrating significantly better displacement performance compared to the use of pure carbon dioxide or nitrogen. Although both methane and hot flue gas show that greater interaction energy with pores makes displacement more difficult, the underlying causes differ. A comparison of the interaction energies between different functional groups and various gases reveals that oxygen-containing functional groups (-C=OCH3, -COOH, -CH2OH, Ar-OH, -OCH3) are unfavorable for the displacement of coalbed methane by wet hot flue gas, whereas aliphatic hydrocarbons (-CH3, -CH2) facilitate the displacement process.

Dynamics of high-dimensional quantum systems coupled to a harmonic bath. General theory and implementation via multiconfigurational wave packets and truncated hierarchical equations for the mean-fields.

Modeling the dynamics of a quantum system coupled to a dissipative environment becomes particularly challenging when the system's dimensionality is too high to permit the computation of its eigenstates. This problem is addressed by introducing an eigenstate-free formalism, where the open quantum system is represented as a mixture of high-dimensional, time-dependent wave packets governed by coupled Schrödinger equations, while the environment is described by a multi-component quantum master equation. An efficient computational implementation of this formalism is presented, employing a variational mixed Gaussian/multiconfigurational time-dependent Hartree (G-MCTDH) ansatz for the wave packets and propagating the environment dynamics via hierarchical equations, truncated at the first or second level of the hierarchy. The effectiveness of the proposed methodology is demonstrated on a 61-dimensional model of phonon-driven vibrational relaxation of an adsorbate. G-MCTDH calculations on 4- and 10-dimensional reduced models, combined with truncated hierarchical equations for the mean fields, nearly quantitatively replicate the full-dimensional quantum dynamical results on vibrational relaxation while significantly reducing the computational time. This approach thus offers a promising quantum dynamical method for modeling complex system-bath interactions, where a large number of degrees of freedom must be explicitly considered.

Correction: Xiong et al. Application of Multibody Dynamics and Bonded-Particle GPU Discrete Element Method in Modelling of a Gyratory Crusher. Minerals 2024, 14, 774

In the published article [...]

Research on flame characteristics and coating growth process of titanium alloy in HVAF spraying

AbstractIn this work, a flow field model of WC–12Co powder sprayed by high‐velocity air fuel (HVAF) was established based on the computational fluid dynamics (CFD) method. The macro–micro coupled thermodynamic model of coating multilayer growth process was established based on the birth and death element method. The temperature and velocity of the particles in the combustion flame were applied to the coating growth model, and the transient evolution of the coating temperature and thermal stress was revealed. The results show the temperature and thermal stress of coatings increase with the increasing the number of spraying layers, and their incremental gradient gradually decreases with the increasing the number of deposition layers. The peak temperature of the coating surface reaches 1494 K, and the peak thermal stress of the first coating reaches 2693 MPa. The maximum stress of spraying particles appears at the contact edge of particles. Further preparation of WC coating, through the hardness, friction, and wear, corrosion tests verify that WC–12Co coating can effectively provide the TC18 substrate performance. The microhardness of WC–12Co coating was approximately three times that of TC18 substrate. The average friction coefficient and corrosion rate of the coating are 0.15 and 0.06 mg/cm2/h lower than that of the substrate, respectively.