Experimental and numerical investigations of bi-injection moulding of PA66/LSR peel test specimens

Bi-injection moulding is a widely used process to manufacture engineering products and consumer goods. Typically, a thermoplastic is combined with rubber or another thermoplastic to create colour differences or hard and soft areas, respectively. The aim of this study was to optimise the injection parameters and processing conditions for the moulding of two-component standard peel test specimens with suitable functional properties. In this work, all parameters of thermo-rheo-kinetic behaviour were identified to predict the entire filling stage and the effect of a liquid silicone rubber cross-linking reaction during the injection moulding process. The models of Carreau-Yasuda and Isayev-Deng regarding the thermal dependence assumed by Arrhenius’ law were used. In our study, over-injection moulding is simulated and examined using finite element software (Cadmould 3D) to investigate the thermo-rheo-kinetic behaviour and the adhesion of liquid silicone rubber during the filling mould process in over-moulding. Numerical simulation results were then compared with the experimental results, and good agreement was obtained.     

An improved particle shifting technique for incompressible smoothed particle hydrodynamics methods

The smoothed particle hydrodynamics (SPH) method is one of the powerful Lagrangian tools for modeling free surface flows. However, it suffers from particle disorder, which leads to interpolation and numerical errors. To overcome this problem, several techniques have been introduced until now, among which the particle shifting technique (PST) based on Fick's law is an efficient one. The current form of this method needs tuning parameters to fulfill numerical stability criteria. In this study, to eliminate calibration factors, a new shifting coefficient is derived theoretically based on particle positions before and after shifting, regardless of other parameters such as velocity, pressure, time step intervals, etc. The only required input is particle positions, and the main concern is conserving particle densities in their updated positions. In addition to the proposed PST, a new distribution index (DI) is introduced for measuring the spatial uniformity of particles. Furthering the research, some novel treatments are also studied to improve particle movements near free surface boundary. The proposed idea is only assessed for ISPH method in this study, and its performance in other SPH schemes needs more investigations. Following this innovative method, it is validated by modeling different cases including dam break flow, paddle movement, and elliptical water drop. In all cases, particle arrangements have been improved by means of the modified shifting method. In that sense, good agreements between simulation results with experimental data, analytical solutions, and other numerical methods approve the ability of the developed method in simulating free surface flows.     

Variable spaced particle in mesh-free method to handle wave-floating body interactions

In this work, the motion of a two-dimensional rectangular freely floating body under waves is simulated using Improved Meshless Local Petrov-Galerkin method with Rankine Source function (IMLPG_R) with variable spacing resolutions. The IMLPG_R method is a particle method that solves Navier–Stokes equations using the fractional step method to capture the wave properties. However, many existing particle methods are computationally intensive to model the wave-floating body due to the requirement of fine particles, needing uniform distribution throughout the domain. To improve the computational efficiency and capture the body response properly, variable spaced particle distribution with fine resolution near the floating body and coarse resolution far from the body is implemented. Numerical schemes to handle variable resolutions are reported. An iterative scheme to handle the wave-floating body is implemented in the particle method. Two test cases, one with small wave and another with steep waves, are simulated for uniform particle distribution and the result shows good agreement with literature. Based on this, the performance of the variable spaced particle distribution is tested in coupling with floating body solver. The application of the method for wave impact load from the green water loading of the floating structure is also simulated.     

Simulating bubble dynamics in a buoyant system

Multiphase flows are critical components of many physical systems; however, numerical models of multiphase flows with large parameter gradients can be challenging. Here, two different numerical methods, volume of fluid (VOF) and smoothed particle hydrodynamics (SPH), are used to model the buoyant rise of isolated gas bubbles through quiescent fluids for a range of Bond and Reynolds numbers. The VOF is an Eulerian grid–based method, whereas the SPH is Lagrangian and mesh free. Each method has unique strengths and weaknesses, and a comparison of the two approaches as applied to multiphase phenomena has not previously been performed. The VOF and SPH simulations are compared, verified, and validated. Results using two-dimensional VOF and SPH simulations are similar to each other and are able to reproduce numerical benchmarks and experimental results for sufficiently large Morton and Reynolds numbers. It is also shown that at low Reynolds numbers, the two methods, SPH and VOF, diverge in the transient regime of the bubble rise. Regimes that require simulations capable of representing three-dimensional drag are identified as well as regimes in which results from VOF and SPH diverge.     

Relativistic Lagrangians for the Lorentz–Dirac equation

We present two types of relativistic Lagrangians for the Lorentz–Dirac equation written in terms of an arbitrary world-line parameter. One of the Lagrangians contains an exponential damping function of the proper time and explicitly depends on the world-line parameter. Another Lagrangian includes additional cross-terms consisting of auxiliary dynamical variables and does not depend explicitly on the world-line parameter. We demonstrate that both the Lagrangians actually yield the Lorentz–Dirac equation with a source-like term.     

生物质气化燃气中固体颗粒物的恒温临氧热解机理研究

在固定床反应器中考察了不同气氛下PBG恒温热解特性的差异,结合XPS与~(13)C NM R等技术手段分析了400℃恒温热解条件下PBG固相产物的化学结构变化。结果表明,PBG在400℃恒温热解时,生物质气化燃气(BAG)与N_2气氛下更易生成焦油,其析出量分别为50.71与37.45 mg/g,而临氧燃气气氛(BAG+2%O_2)下焦油析出量仅为11.96 mg/g,说明适量O_2的存在可有效抑制焦油的生成。进一步进行化学结构分析表明,在燃气(BAG)恒温热解条件下,PBG主要发生以脱氢脱氧为主的芳香化缩聚反应,易形成焦油类的大分子多环芳烃;而在临氧燃气(BAG+2%O_2)恒温热解条件下,PBG表面的有机基团易与O_2发生表面氧化反应,生成表面含氧官能团,在一定程度上抑制了芳香环缩聚反应,进而有利于降低焦油类物质的产率。因此,在生物质气化燃气实际高温过滤过程中适当添加氧(如:2%O_2),可有效降低PBG焦油收率,且不会形成大分子多环芳烃,有助于解决粗燃气过滤的过滤介质堵塞问题。     

Features of crystallization behavior of natural rubber/halloysite nanotubes composites using synchrotron wide-angle X-ray scattering

The correlation between the mechanical strength and the crystallization behavior of natural rubber (NR)/halloysite nanotubes (HNT) composites is discussed. The tensile strength of NR is improved with the addition of HNT. This improvement is attributed to the unique structure of HNT, which facilitates good dispersion and strong interfacial interaction. HNT also play an important role in assisting the strain-induced crystallization of NR. Crystallization under strain is observed using synchrotron wide-angle X-ray scattering. The stress–strain curves and the corresponding degree of crystallinity after straining provide further evidence. Based on these analyses, a mechanistic model for strain-induced crystallization and the evolution of the orientation of the network structure is proposed.     

Rapid Diagnosis of Type II Diabetes Using Fourier Transform Mid-Infrared Attenuated Total Reflection Spectroscopy Combined with Support Vector Machine

Type II diabetes was diagnosed by Fourier transform mid-infrared (FTMIR) attenuated total reflection (ATR) spectroscopy in combination with support vector machine (SVM). Spectra of serum samples from 65 patients with clinical confirmed type II diabetes mellitus and 55 healthy volunteers were acquired using ATR-FTMIR and were first pretreated by three pretreatments (Savitzky–Golay smoothing, multiple scattering correction, and wavelet transforms algorithms) to reduce the interfering information before establishing the SVM models. The parameters of SVM (penalty factor C and kernel function parameter gamma) were optimized to improve the generalization abilities of the models. A grid search method (GS), genetic algorithm (GA), and particle swarm optimization (PSO) algorithm, were used to find out the optimal parameter values. The results showed that the maximum accuracies were 95.74, 97.87, and 89.36% for the optimized GS, GA, and PSO algorithms. The maximum sensitivities were 96, 100, and 92, and the maximum specificity were 95.45, 95.45, and 86.36%, respectively. The results indicated that the accuracy of type II diabetes was improved using the GS, GA, and PSO algorithms for optimizing the SVM parameters. The GA was found to be slightly better than the GS and PSO. The results of the experiment confirmed that the combination of the ATR-FTMIR spectroscopy and SVM was able to rapidly and accurately diagnose type II diabetes without reagents.     

Performance evaluation of the zero‐multipole summation method in modern molecular dynamics software

The zero‐multiple summation method (ZMM) is a cutoff‐based method for calculating electrostatic interactions in molecular dynamics simulations, utilizing an electrostatic neutralization principle as a physical basis. Since the accuracies of the ZMM have been revealed to be sufficient in previous studies, it is highly desirable to clarify its practical performance. In this paper, the performance of the ZMM is compared with that of the smooth particle mesh Ewald method (SPME), where the both methods are implemented in molecular dynamics software package GROMACS. Extensive performance comparisons against a highly optimized, parameter‐tuned SPME implementation are performed for various‐sized water systems and two protein–water systems. We analyze in detail the dependence of the performance on the potential parameters and the number of CPU cores. Even though the ZMM uses a larger cutoff distance than the SPME does, the performance of the ZMM is comparable to or better than that of the SPME. This is because the ZMM does not require a time‐consuming electrostatic convolution and because the ZMM gains short neighbor‐list distances due to the smooth damping feature of the pairwise potential function near the cutoff length. We found, in particular, that the ZMM with quadrupole or octupole cancellation and no damping factor is an excellent candidate for the fast calculation of electrostatic interactions. © 2018 Wiley Periodicals, Inc.     

Development of non‐bonded interaction parameters between graphene and water using particle swarm optimization

New Lennard‐Jones parameters have been developed to describe the interactions between atomistic model of graphene, represented by REBO potential, and five commonly used all‐atom water models, namely SPC, SPC/E, SPC/Fw, SPC/Fd, and TIP3P/Fs by employing particle swarm optimization (PSO) method. These new parameters were optimized to reproduce the macroscopic contact angle of water on a graphene sheet. The calculated line tension was in the order of 10⁻¹¹ J/m for the droplets of all water models. Our molecular dynamics simulations indicate the preferential orientation of water molecules near graphene–water interface with one O H bond pointing toward the graphene surface. Detailed analysis of simulation trajectories reveals the presence of water molecules with ≤∼1, ∼2, and ∼4 hydrogen bonds at the surface of air–water interface, graphene–water interface, and bulk region of the water droplet, respectively. Presence of water molecules with ≤∼1 and ∼2 hydrogen bonds suggest the existence of water clusters of different sizes at these interfaces. The trends observed in the libration, bending, and stretching bands of the vibrational spectra are closely associated with these structural features of water. The inhomogeneity in hydrogen bond network of water at the air–water and graphene–water interface is manifested by broadening of the peaks in the libration band for water present at these interfaces. The stretching band for the molecules in water droplet shows a blue shift as compared to the pure bulk water, which conjecture the presence of weaker hydrogen bond network in a droplet. © 2017 Wiley Periodicals, Inc.