Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation

To better understand the benzene alkylation with chloroaluminate ionic liquids(ILs) as catalyst, the interfacial properties between the benzene/butene binary reactants and chloroaluminate ILs with varying cation alkyl chain length and different anions were investigated using molecular dynamics(MD) simulations. The results indicate that ILs can obviously improve the interfacial width, solubility and diffusion of reactants compared to H_(2)SO_(4). The longer alkyl chains of cations present a density enrichment at the interface and protrude into the binary reactants phase. Furthermore, the ILs consisting of 1-octyl-3-methylimidazolium cations([Omim]^(+)) and the stronger acidity heptachlorodialuminate anions([Al_(2)Cl_(7)]^(-)) are more beneficial to promote the interfacial width and facilitate the dissolution and diffusion of benzene in both the IL bulk and the interfacial region in comparison to the ones with shorter alkyl chains cations and weaker acidity anions. The information gives us a better guideline for the design of ILs for benzene alkylation.

Numerical simulation of tritium behavior under a postulated accident condition for CFETR TEP system

China Fusion Engineering Test Reactor(CFETR)is China's self-designed and ongoing next-generation fusion reactor project.Tritium confinement systems in CFETR guarantee that the radiation level remains below the safety limit during tritium handling and operation in the fuel cycle system.Our tritium technology team is responsible for studying tritium transport behavior in the CFETR tritium safety confinement systems of the National Key R&D Program of China launched in 2017,and we are conducting CFETR tritium plant safety analysis by using CFD software.In this paper,the tritium migration and removal behavior were studied under a postulated accident condition for the Tokamak Exhaust Processing system of CFETR.The quantitative results of the transport behavior of tritium in the process room and glove box during the whole accident sequence(e.g.,tritium release,alarm,isolation,and tritium removal)have been presented.The results support the detailed design and engineering demonstration-related research of CFETR tritium plant.

Heterogeneous individuals’behavioral biases model and numerical simulation

A model of the relationships between individual cognitive biases and individual decision-making based on the analysis of cognitive biases of bonded rationality individual,has been established in this paper by introducing a set of new variables called overconfidence coefficient and attribution bias coefficient to the sentiment model. The irrational expectation and irrational risk aversion as two inseparable aspects of bonded rationality are expressed in an unified model,and a method of measuring individual cognitive biases is proposed,which overcomes the shortcomings of traditional normative models that can not describe the differences of behaviors among heterogeneous individuals. As a result,numerical simulations show that individual cognitive risk is a positive interaction with overconfidence coefficient,and a negative interaction with attribution bias coefficient.

Numerical simulation study on shear resistance of anchorage joints considering tensile-shear fracture criterion of 2G-NPR bolt

2G-NPR bolt (the 2nd generation Negative Poisson’s Ratio bolt) is a new type of bolt with high strength, high toughness and no yield platform. It has signifcant efects on improving the shear strength of jointed rock mass and controlling the stability of surrounding rock. To achieve an accurate simulation of bolted joint shear tests, we have studied a numerical simulation method that takes into account the 2G-NPR bolt's tensile–shear fracture criterion. Firstly, the indoor experimental study on the tensile–shear mechanical properties of 2G-NPR bolt is carried out to explore its mechanical properties under diferent tensile–shear angles, and the fracture criterion of 2G-NPR bolt considering the tensile–shear angle is established. Then, a three-dimensional numerical simulation method considering the tensile–shear mechanical constitutive and fracture criterion of 2G-NPR bolt, the elastoplastic mechanical behavior of surrounding rock and the damage and deterioration of grouting body is proposed. The feasibility and accuracy of the method are verifed by comparing with the indoor shear test results of 2G-NPR bolt anchorage joints. Finally, based on the numerical simulation results, the deformation and stress of the bolt, the distribution of the plastic zone of the rock mass, the stress distribution and the damage of the grouting body are analyzed in detail. The research results can provide a good reference value for the practical engineering application and shear mechanical performance analysis of 2G-NPR bolt.

Biodegradation Behavior of Starch in Simulated White Water System of Old Corrugated Cardboard Pulping Process

Considering the serious barriers/issues induced by the accumulated starch generated in white water system of old corrugated cardboard(OCC)pulping process,large amounts of accumulated starch in white water would be decomposed by microorganisms and could not be utilized,thereby resulting in severe resource wastage and environmental pollution.This study mainly explored the effects of biodegradation/hydrolysis conditions of the two types of starch substrates(native starch and enzymatically(α-amylase)hydrolyzed starch),which were treated via microorganism degradation within the simulated white water from OCC pulping system and their biodegradation products on the key properties were characterized via X-ray diffraction(XRD),Fourier-transform infrared spectroscopy(FT-IR),and gel permeation chromatography(GPC)technologies.The effects of system temperature,pH value,starch concentration,and biodegradation time on starch biodegradation ratio and the characteristics of obtained biodegradated products from the two types of starches were studied.In addition,the effect ofα-amylase dosage on the biodegradation ratio of enzymatically hydrolyzed starch and its properties was investigated.It was found that the native starch presented a maximal degradation ratio at a system temperature of 55℃and pH value range of 5-7,respectively,the corresponding starch concentration within simulated white water system was 200 mg/L.Whereas the enzymatically hydrolyzed starch exhibited a highest degradation ratio at a system temperature of 50℃and pH value of 5.5,respectively,and the corresponding starch concentration within simulated white water system was 100 mg/L.It was verified that native starch is more readily bio-hydrolyzed and biodegradation-susceptive by microorganisms in simulated white water system of OCC pulping process,while the enzymatically hydrolyzed starch exhibits better biodegradation/hydrolysis resistance to the microbial degradation than that of native starch.This study provides a practical and interesting approach to investigate the starch hydrolysis or biodegradation behaviors in white water system of OCC pulping process,which would greatly contribute to the full recycling and valorized application of starch as a versatile additive during paperboard production.

Hydrate agglomeration modeling and pipeline hydrate slurry flow behavior simulation

Dynamic modeling and numerical simulation of hydrate slurry flow behavior are of great importance to offshore hydrate management.For this purpose, a dynamic model of hydrate agglomeration was proposed in this paper.Based on population balance equation, the frame of the dynamic model was established first, which took both hydrate agglomeration and hydrate breakage into consideration.Then, the calculating methods of four key parameters involved in the dynamic model were given according to hydrate agglomeration dynamics.The four key parameters are collision frequency, agglomeration efficiency, breakage frequency and the size distribution of sub particles resulting from particle breakage.After the whole dynamic model was built, it was combined with several traditional solid–liquid flow models and then together solved by the CFD software FLUENT 14.5.Finally, using this method, the influences of flow rate and hydrate volume fraction on hydrate particle size distribution, hydrate volume concentration distribution and pipeline pressure drop were simulated and analyzed.

Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics

The flow behavior of pressure-driven water infiltration through graphene-based slit nanopores has been studied by molecular simulation.The simulated flow rate is close to the experimental values,which demonstrates the reasonability of simulation results.Water molecules can spontaneously infiltrate into the nanopores,but an external driving force is generally required to pass through the whole pores.The exit of nanopore has a large obstruction on the water effusion.The flow velocity within the graphene nanochannels does not display monotonous dependence upon the pore width,indicating that the flow is related to the microscopic structures of water confined in the nanopores.Extensive structures of confined water are characterized in order to understand the flow behavior.This simulation improves the understanding of graphene-based nanofluidics,which helps in developing a new type of membrane separation technique.

Elastic-viscoplastic behaviors of polymer-blend geocell sheets:Numerical and experimental investigations

Polymer-blend geocell sheets(PBGS)have been developed as substitute materials for manufacturing geocells.Various attempts have been made to test and predict the behaviors of commonly used geogrids,geotextiles,geomembranes,and geocells.However,the elastic-viscoplastic behaviors of novel-developed geocell sheets are still poorly understood.Therefore,this paper investigates the elastic-viscoplastic behaviors of PBGS to gain a comprehensive understanding of their mechanical properties.Furthermore,the tensile load-strain history under various loading conditions is simulated by numerical calculation for widespread utilization.To achieve this goal,monotonic loading tests,short-term creep and stress relaxation tests,and multi-load-path tests(also known as arbitrary loading history tests)are performed using a universal testing machine.The results are simulated using the nonlinear three-component(NLTC)model,which consists of three nonlinear components,i.e.a hypo-elastic component,a nonlinear inviscid component,and a nonlinear viscid component.The experimental and numerical results demonstrate that PBGS exhibit significant elastic-viscoplastic behavior that can be accurately predicted by the NLTC model.Moreover,the tensile strain rates significantly influence the tensile load,with higher strain rates resulting in increased tensile loads and more linear load-strain curves.Also,parametric analysis of the rheological characteristics reveals that the initial tensile strain rates have negligible impact on the results.The rate-sensitivity coefficient of PBGS is approximately 0.163,which falls within the typical range observed in most geosynthetics.

SIMULATIONS OF MECHANICAL BEHAVIOR OF POLYCRYSTALLINE COPPER WITH NANO-TWINS

Mechanical behavior and microstructure evolution of polycrystalline copper with nano-twins were investigated in the present work by finite element simulations. The fracture of grain boundaries are described by a cohesive interface constitutive model based on the strain gradient plasticity theory. A systematic study of the strength and ductility for different grain sizes and twin lamellae distributions is performed. The results show that the material strength and ductility strongly depend on the grain size and the distribution of twin lamellae microstructures in the polycrystalline copper.

Numerical Simulation of Motor Vehicles’ Courtesy Behavior on Crosswalk Based on Car-Following Model

In observing driver courtesy towards pedestrians at unsignalized crosswalks, a behavioral model was adopted in a simulation based on the GM Car-Following Model. The SIMI Motion Software was used to extract the vehicle operation data from Wenyi South Road and Hanyuan Road in Xi'an City. The parameters of the GM Car-Following Model were calibrated by genetic algorithm. The road simulation environment based on the Car-Following Model was constructed by MATLAB. In the case of no stopping, uniform deceleration avoidance with advance notice, emergency brake avoidance without advance notice, changes such as the displacement of the Car-Following queue, headway, speed, acceleration, and deceleration were analyzed by numerical simulation. The results show that when there is advance notice before the crosswalk, the minimum headway distances of Car1-Car2, Car2-Car3, Car3-Car4 and Car4-Car5 are 7.09 m, 7.38 m, 7.65 m, 7.91 m, and the average rates of change of the headway during deceleration are 0.78 m/s, 0.74 m/s, 0.71 m/s, 0.68 m/s respectively;in the absence of advance notice before the crosswalk, the minimum headway distances of Car1-Car2, Car2-Car3, Car3-Car4 and Car4-Car5 are 7.28 m, 7.75 m, 8.19 m, 8.59 m, and the average rates of change of the headway during deceleration are 1.57 m/s, 1.25 m/s, 1.04 m/s, 0.96 m/s, respectively. Therefore, in order to effectively prevent the occurrence of vehicle rear-end events, it's necessary to set traffic signs and markings on the preceding section of the intersection or road exhibiting behavioral comity.

Simulation-based Estimation of Thermal Behavior of Direct Feed Drive Mechanism with Updated Finite Element Model

Linear motors generate high heat and cause significant deformation in high speed direct feed drive mechanisms.It is relevant to estimate their deformation behavior to improve their application in precision machine tools.This paper describes a method to estimate its thermal deformation based on updated finite element（FE）model methods.Firstly,a FE model is established for a linear motor drive test rig that includes the correlation between temperature rise and its resulting deformation.The relationship between the input and output variables of the FE model is identified with a modified multivariate input/output least square support vector regression machine.Additionally,the temperature rise and displacements at some critical points on the mechanism are obtained experimentally by a system of thermocouples and an interferometer.The FE model is updated through intelligent comparison between the experimentally measured values and the results from the regression machine.The experiments for testing thermal behavior along with the updated FE model simulations is conducted on the test rig in reciprocating cycle drive conditions.The results show that the intelligently updated FE model can be implemented to analyze the temperature variation distribution of the mechanism and to estimate its thermal behavior.The accuracy of the thermal behavior estimation with the optimally updated method can be more than double that of the initial theoretical FE model.This paper provides a simulation method that is effective to estimate the thermal behavior of the direct feed drive mechanism with high accuracy.

Numerical Simulation of the Fractional-Order Lorenz Chaotic Systems with Caputo Fractional Derivative

Although some numerical methods of the fractional-order chaotic systems have been announced,high-precision numerical methods have always been the direction that researchers strive to pursue.Based on this problem,this paper introduces a high-precision numerical approach.Some complex dynamic behavior of fractional-order Lorenz chaotic systems are shown by using the present method.We observe some novel dynamic behavior in numerical experiments which are unlike any that have been previously discovered in numerical experiments or theoretical studies.We investigate the influence of α_(1),α_(2),α_(3) on the numerical solution of fractional-order Lorenz chaotic systems.The simulation results of integer order are in good agreement with those of othermethods.The simulation results of numerical experiments demonstrate the effectiveness of the present method.

Rheological behavior of semi-solid TiB_2/7075 composites and simulation of their rheocasting processes

In the present study, in-situ Ti B2 particle-reinforced 7075 aluminum alloy was produced by adding a mixture of K2 Ti F6 and KBF4 to the molten base alloy. The effects of the addition of 4.5wt.% and 9wt.%Ti B2 on the apparent viscosity and microstructure were investigated. The results showed that adding Ti B2 is effective for optimizing primary α-Al, but compared with the 4.5wt.%Ti B2/7075 composite, the addition of 9wt.%Ti B2 had no further significant refinement role in the 9wt.%Ti B2/7075 composite due to particle aggregation. The viscosities of semi-solid 7075 alloy and Ti B2/7075 composite slurries increased with an increase in solid fraction, but decreased with an increase in shear rate. The viscosity of 4.5wt.% Ti B2/7075 was the lowest among the three samples, and that of 7075 alloy was the highest under the same conditions. The primary α-Al grain size was decreased, and the dendritic grains grew into spherical shapes after shearing. Based on the experimental results, viscosity models of the semi-solid 7075 alloy and 4.5wt.% and 9wt.%Ti B2/7075 composites were formulated. According to the simulation results, the shrinkage porosity of the 4.5wt.%Ti B2/7075 wheel was lower than those of the 7075 alloy and 9wt.%Ti B2/7075 wheels.

A Novel Collective User Web Behavior Simulation Method

A collective user web behavior simulation is an import means for generating a large-scale user network behavior in a network testbed or cyber range.Existing studies almost focus on individual web behavior analysis and prediction,which cannot simulate human dynamics that widely exist in large-scale users’behaviors.To address these issues,we propose a novel collective user web behavior simulation method,in which an algorithm for constructing a connected virtual social network is proposed,and then a collective user web behavior simulation algorithm is designed on the virtual social network.In the simulation method,a new epidemic information dissemination algorithm based on the SIR model is proposed to drive the user web behavior with Breadth—First Search algorithm on the connected virtual social network.We specially build an experiment environment with 12 servers by using Docker container technology and then perform a wide range of experiments with different user scales to evaluate the method.The experimental results demonstrate that not only the degrees of the social network but also the time intervals of the collective users’web behavior can be well fitted to a power-law distribution and show that our simulation method can well simulate a collective user web behavior.

Numerical simulation of the behaviors of test square for prehistoric earthen sites during archaeological excavation

During the process of archaeological excavation in the regions of Southeast China, collapse of test square usually occurs due to poor site-specific conditions. In this paper, the fast Lagrangian analysis of continua in three dimensions（FLAC3D） is employed to reveal the behaviors of test square. Taking the archaeological works in Liangzhu prehistoric earthen sites as the research background, the paper first introduces the geological setting, excavation procedure and monitoring scheme of the studied test square. Then, the deformation of four sides of the test square is modeled using FLAC3D. By comparison, it shows that the numerical results are consistent with the results from field monitoring. The result suggests that the numerical simulation can be effectively applied to representing the actual behaviors of the test square,which is helpful for determination of excavation scheme and stability evaluation of the test square during archaeological excavation.

Container Networking Performance Analysis for Large-Scale User Behavior Simulation

Accurately simulating large-scale user behavior is important to improve the similarity between the cyber range and the real network environment. The Linux Container provides a method to simulate the behavior of large-scale users under the constraints of limited physical resources. In a container-based virtualization environment, container networking is an important component. To evaluate the impact of different networking methods between the containers on the simulation performance, the typical container networking methods such as none, bridge, macvlan were analyzed, and the performance of different networking methods was evaluated according to the throughput and latency metrics. The experiments show that under the same physical resource constraints, the macvlan networking method has the best network performance, while the bridge method has the worst performance. This result provides a reference for selecting the appropriate networking method in the user behavior simulation process.

Phase Behaviors in Bi-phase Simulation of Powder Segregation in Metal Injection Molding

Powder segregation induced by mold filling is an important phenomenon that affects the final quality of metal injection molding （MIM）. The prediction of segregation in MIM requires a bi-phase flow model to describe distinctly the flows of metallic powder and polymer binder. Viscous behaviors for the flows of each phase should hence be determined. The coefficient of interaction between the flows of two phases should also be evaluated. However, only viscosity of the mixed feedstock is measurable by capillary tests. Wall sticking is supposed in the traditional model for capillary tests, while the wall slip is important to be taken into account in MIM injection. Objective of the present paper is to introduce the slip effect in bi-phase simulation, and search the suitable way to determine the viscous behaviors for each phase with the consideration of wall slip in capillary tests. Analytical and numerical methods were proposed to realize such a specific purpose. The proposed method is based on the mass conservation between the capillary flows in mono-phase model for the mixed feedstock and in bi-phase model for the flows of two phases. Examples of the bi-phase simulation in MIM were realized with the software developed by research team. The results show evident segregation, which is valuable for improving the mould designs.

Virtual Reality Driving Simulation for Measuring Driver Behavior and Characteristics

This article provides new insights regarding driver behavior, techniques and adaptability. This study has been done because: 1) driving a vehicle is critical and one of the most common daily tasks;2) simulators are used for the purpose of training and researching driver behavior and characteristics;3) the article addresses driver experience by involving new virtual reality technologies. A simulator has been used to assist novice drivers to learn how to drive in a very safe environment, and researching and collecting data for researchers has become easier due to this secure and user-friendly environment. The theoretical framework of this driving simulation has been designed by using the Unity3D game engine (5.4.f3 version) and was programmed with the C# programming language. To make the driving environment more realistic we, in addition, utilized the HTC Vive Virtual reality headset which is powered by Steamvr. We used Unity Game Engine to design our scenarios and maps because by doing this we are able to be more flexible with designing. In this study, we asked 10 people ranging from ages 19 - 37 to participate in this experiment. Four Japanese divers and six non-Japanese drivers engaged in this study, some of which do not have a driver’s license in Japan. A few Japanese drivers have a license and car, while others have a license but no car. In order to analyze the results of this experiment we are used MatlabR2016b to analyze the gathered data. The result of this research indicates that individual’s behavior and characteristics such as controlling the speed, remaining calm and relaxed when driving, driving at appropriate speeds depending on changes in road structures and etc. can affect their driving performance.

Modeling and Simulation of a Transmission Line Response to a 400 kV/400V Capacitor Coupled Substation

The access to electricity in rural areas is extremely limited, but it is crucial for all citizens. The population in rural areas of sub-Saharan African (SSA) countries is generally low, making it economically unfeasible to implement traditional rural electrification (CRE) projects due to the high cost of establishing the necessary distribution infrastructure. To address this cost issue, one alternative technology for rural electrification (URE) that can be explored is the Capacitor Coupled Substation (CCS) technology. CCS is a cost-effective solution for supplying electricity to rural areas. The research is necessitated by the need to offer a cost-effective technology for supplying electricity to sparsely populated communities. This paper examines the impact on the transmission network when a 400 kV/400V CCS is connected to it. The system response when a CCS is connected to the network was modeled using MATLAB/Si-mulink. The results, based on the fixed load of 80 kW, showed negligible interference on the transmission line voltage. However, there was minor impact on the parameters downstream of the tapping point. These findings were further supported by introducing a fault condition to the CCS, which showed that interferences with the CCS could affect the overall stability of the transmission network downstream of the tapping node, similar to the behavior of an unstable load.

Numerical simulation of thermal behavior during laser metal deposition shaping

Abstract: Based on the element life and death theory of finite element analysis(FEA), a three-dimensional multi-track and multi-layer model for laser metal deposition shaping(LMDS) was developed with ANSYS parametric design language(APDL), and detailed numerical simulations of temperature and thermal stress were conducted. Among those simulations, long-edge parallel reciprocating scanning method was introduced. The distribution regularities of temperature, temperature gradient, Von Mise’s effective stress, X-directional, Y-directional and Z-directional thermal stresses were studied. LMDS experiments were carried out with nickel-based superalloy using the same process parameters as those in simulation. The measured temperatures of molten pool are in accordance with the simulated results. The crack engendering and developing regularities of samples show good agreement with the simulation results.