Multiscale modelling of irradiation damage behavior in high entropy alloys

The increasingly harsh environment of the nuclear reactors and the insurmountableflaws of in-service materials have created an urgent need for the development of the brand-new alloys.For last decade,the high-entropy alloys(HEAs),a novel composition-design strategy,have received much attention due to their promise for the nuclearfields.The application of the multiscale modelling is to explore the irradiation performance and underlying mechanisms of HEAs.Abundant results and data deepen the understanding of the irradiation response,and accelerate the development of advanced irradiation-resistant HEAs.This review introduces the state-of-art multiscale modelling used for studying the irradiated properties of HEAs.Representative irradiation-induced microstructures and properties,as well as damage,are summarized.By strengthening the application of multiscale modelling,a rational design of high irradiation-resistant HEAs is expected.

A primer on multiscale modelling of infectious disease systems

The development of multiscale models of infectious disease systems is a scientific endeavour whose progress depends on advances on three main frontiers:(a)the conceptual framework frontier,(b)the mathematical technology or technical frontier,and(c)the scientific applications frontier.The objective of this primer is to introduce foundational concepts in multiscale modelling of infectious disease systems focused on these three main frontiers.On the conceptual framework frontier we propose a three-level hierarchical framework as a foundational idea which enables the discussion of the structure of multiscale models of infectious disease systems in a general way.On the scientific applications frontier we suggest ways in which the different structures of multiscale models can serve as infrastructure to provide new knowledge on the control,elimination and even eradication of infectious disease systems,while on the mathematical technology or technical frontier we present some challenges that modelers face in developing appropriate multiscale models of infectious disease systems.We anticipate that the foundational concepts presented in this primer will be central in articulating an integrated and more refined disease control theory based on multiscale modelling-the all-encompassing quantitative representation of an infectious disease system.

Numerical Modelling of the Powder Metallurgical Manufacturing Chain of High Strength Sintered Gears

This paper presents a digital model for the powder metallurgical(PM)production chain of high-performance sintered gears based on an integrated computational materials engineering(ICME)platform.Discrete and finite element methods(DEM and FEM)were combined to describe the macroscopic material response to the thermomechanical loads and process conditions during the entire production process.The microstructural evolution during the sintering process was predicted on the meso-scale using a Monte-Carlo Model.The effective elastic properties were determined by a homogenization method based on modelling a representative volume element(RVE).The results were subsequently used for the FE modelling of the heat treatment process.Through the development of multi-scale models,it was possible obtain characteristics of the microstructural features.The predicted hardness and residual stress distributions allowed the calculation of the tooth root load bearing capacity of the heat-treated sintered gears.

A Multiscale Understanding of the Thermodynamic and Kinetic Mechanisms of Laser Additive Manufacturing

Selective laser melting （SLM） additive manufacturing （AM） technology has become an important option for the precise manufacturing of complex-shaped metallic parts with high performance. The SLM AM process involves complicated physicochemical phenomena, thermodynamic behavior, and phase transformation as a high-energy laser beam melts loose powder particles. This paper provides multiscale modeling and coordinated control for the SLM of metallic materials including an aluminum （Al）-based alloy （AlSi10Mg）, a nickel （Ni）-based super-alloy （Inconel 718）, and ceramic particle-reinforced Al-based and Ni-based composites. The migration and distribution mechanisms of aluminium nitride （AIN） particles in SLM-processed Al- based nanocomposites and the in situ formation of a gradient interface between the reinforcement and the matrix in SLM-processed tungsten carbide （WC）/Inconel 718 composites were studied in the microscale. The laser absorption and melting/densification behaviors of AISilOMg and Inconel 718 alloy powder were dis- closed in the mesoscale. Finally, the stress development during line-by-line localized laser scanning and the parameter-dependent control methods for the deformation of SLM-processed composites were proposed in the macroscale. Multiscale numerical simulation and experimental verification methods are beneficial in monitoring the complicated powder-laser interaction, heat and mass transfer behavior, and microstructural and mechanical properties development during the SLM AM process.

Multiscale Mechanics and Optimization of Gastropod Shells

A vast majority of mollusks grow a hard shell for protection. The structure of these shells comprises several levels of hierarchy that increase their strength and their resistance to natural threats. This article focuses on nacreous shells, which are composed of two distinct layers. The outer layer is made of calcite, which is a hard but brittle material, and the inner layer is made of nacre, a tough and ductile material. The inner and outer layers are therefore made of materials with distinct structures and properties. In this article, we demonstrate that this system is optimum to defeat attacks from predators. A two-scale mod- eling and optimization approach was used. At the macroscale, a two-layer finite element model of a seashell was developed to capture shell geometry. At the microscale, a representative volume element of the microstructure of nacre was used to model the elastic modulus of nacre as well as a multiaxial failure criterion, both expressed as function of microstructural parameters. Experiments were also performed on actual shells of red abalone to validate the results obtained from simulations and gain insight into the way the shell fails under sharp perforation. Both optimization and experimental results revealed that the shell displays optimum performance when two modes of failure coincide within the structure. Finally, guidelines for designing two-layer shells were proposed to improve the performance of engineered protective systems undergoing similar structural and loading conditions.

A MULTISCALE MECHANICAL MODEL FOR MATERIALS BASED ON VIRTUAL INTERNAL BOND THEORY

Only two macroscopic parameters are needed to describe the mechanical properties of linear elastic solids, i.e. the Poisson＇s ratio and Young＇s modulus. Correspondingly, there should be two microscopic parameters to determine the mechanical properties of material if the macroscopic mechanical properties of linear elastic solids are derived from the microscopic level. Enlightened by this idea, a multiscale mechanical model for material, the virtual multi-dimensional internal bonds （VMIB） model, is proposed by incorporating a shear bond into the virtual internal bond （VIB） model. By this modification, the VMIB model associates the macro mechanical properties of material with the microscopic mechanical properties of discrete structure and the corresponding relationship between micro and macro parameters is derived. The tensor quality of the energy density function, which contains coordinate vector, is mathematically proved. From the point of view of VMIB, the macroscopic nonlinear behaviors of material could be attributed to the evolution of virtual bond distribution density induced by the imposed deformation. With this theoretical hypothesis, as an application example, a uniaxial compressive failure of brittle material is simulated. Good agreement between the experimental results and the simulated ones is found.

Very Large Eddy Simulation of Cavitation from Inception to Sheet/Cloud Regimes by A Multiscale Model

The cavitating flow in different regimes has the intricate flow structure with multiple time and space scales.The present work develops a multiscale model by coupling the volume of fluid(VOF)method and a discrete bubble model(DBM),to simulate the cavitating flow in a convergent-divergent test section.The Schnerr-Sauer cavitation model is used to calculate the mass transfer rate to obtain the macroscale phase structure,and the simplified Rayleigh-Plesset equation is applied to simulate the growing and collapsing of discrete bubbles.An algorithm for bridging between the macroscale cavities and microscale bubbles is also developed to achieve the multiscale simulation.For the flow field,the very large eddy simulation(VLES)approach is applied.Conditions from inception to sheet/cloud cavitation regimes are taken into account and simulations are conducted.Compared with the experimental observations,it is shown that the cavitation inception,bubble clouds formation and glass cavity generation are all well represented,indicating that the proposed VOF-DBM model is a promising approach to accurately and comprehensively reveal the multiscale phase field induced by cavitation.

Gravitational effects on global hemodynamics in different postures:A closed-loop multiscale mathematical analysis

We present a novel methodology and strategy to predict pressures and flow rates in the global cardiovascular network in different postures varying from supine to upright. A closed-loop, multiscale mathematical model of the entire cardiovascular system (CVS) is developed through an integration of one-dimensional (1D) modeling of the large systemic arteries and veins, and zero-dimensional (0D) lumped-parameter modeling of the heart, the cardiac-pulmonary circulation, the cardiac and venous valves, as well as the microcirculation. A versatile junction model is proposed and incorporated into the 1D model to cope with splitting and/or merging flows across a multibranched junction, which is validated to be capable of estimating both subcritical and supercritical flows while ensuring the mass conservation and total pressure continuity. To model gravitational effects on global hemodynamics during postural change, a robust venous valve model is further established for the 1D venous flows and distributed throughout the entire venous network with consideration of its anatomically realistic numbers and locations. The present integrated model is proven to enable reasonable prediction of pressure and flow rate waveforms associated with cardiopulmonary circulation, systemic circulation in arteries and veins, as well as microcirculation within normal physiological ranges, particularly in mean venous pressures, which well match the in vivo measurements. Applications of the cardiovascular model at different postures demonstrate that gravity exerts remarkable influence on arterial and venous pressures, venous returns and cardiac outputs whereas venous pressures below the heart level show a specific correlation between central venous and hydrostatic pressures in right atrium and veins.

A multiscale model for analyzing the synergy of CS and WSS on the endothelium in straight arteries

A multiscale model was proposed to calculate the circumferential stress （CS） and wall shear stress （WSS） and analyze the effects of global and local factors on the CS, WSS and their synergy on the arterial endothelium in large straight arteries. A parameter pair [Zs, SPA] （defined as the ratio of CS amplitude to WSS amplitude and the phase angle between CS and WSS for different harmonic components, respectively） was proposed to characterize the synergy of CS and WSS. The results demonstrated that the CS or WSS in the large straight arteries is determined by the global factors, i.e. the preloads and the afterloads, and the local factors, i.e. the local mechanical properties and the zero-stress states of arterial walls, whereas the Zs and SPA are primarily determined by the local factors and the afterloads. Because the arterial input impedance has been shown to reflect the physiological and pathological states of whole downstream arterial beds, the stress amplitude ratio Zs and the stress phase difference SPA might be appropriate indices to reflect the influences of the states of whole downstream arterial beds on the local blood flow-dependent phenomena such as angiogenesis, vascular remodeling and atherosgenesis.

Dynamic Elastic Modulus of Cement Paste at Early Age based on Nondestructive Test and Multiscale Prediction Model

This paper introduced a nondestructive testing method to evaluate the dynamic elastic modulus of cement paste. Moreover, the effect of water-cement ratio and conventional admixtures on the dynamic elastic modulus of cement paste was investigated, in which three kinds of admixtures were taken into account including viscosity modifying admixture （VMA）, silica.fume （SF）, and shrinkage-reducing admixture （SRA）. The experimental results indicate that the dynamic elastic modulus of cement paste increases with decreasing water-cement ratio. The addition of SF increases the dynamic elastic modulus, however, the overdosage of VMA causes its reduction. SRA reduces the dynamic elastic modulus at early age without affecting it in later period. Finally, a multiscale micromechanics approach coupled with a hydration model CEMHYD3D and percolation theory is utilized to predict the elastic modulus of cement paste, and the predictive results by the model are in accordance with the experimental data.

Multiscale Characterization of Automotive Surface Coating Formation for Sustainable Manufacturing

Automotive surface coating manufacturing is one of the most sophisticated and expensive steps in automotive assembly. This step involves generating multiple thin layers of polymeric coatings on the vehicle surface through paint spray and curing in a multistage, dynamically changing environment. Traditionally, the quality control is solely post-process inspection based, and process operational adjustment is only experience based, thus the manufacturing may not be （highly） sustainable. In this article, a multiscale system modeling and analysis methodology is introduced for achieving a sustainable application of polymeric materials through paint spray and film curing in automotive surface coating manufacturing. By this methodology, the correlations among paint material, application processes and coating performance can be identified. The model-based analysis allows a comprehensive and deep study of the dynamic behaviors of the material, process, and product in a wide spectrum of length and time. Case studies illustrate the efficacy of the methodology for sustainable manufacturing.

Mathematical Constraints in Multiscale Subgrid-Scale Modeling of Nonlinear Systems

To shed light on the subgrid-seale （SGS） modeling methodology of nonlinear systems such as the Navier-Stokes turbulence, we define the concepts of assumption and restriction in the modeling procedure, which are shown by generalized derivation of three general mathematical constraints for different combinations of restrictions. These constraints are verified numerically in a one-dimensional nonlinear advection equation. This study is expected to inspire future research on the SGS modeling methodology of nonlinear systems.

Multiscale tensegrity model for the tensile properties of DNA nanotubes

DNA nanotubes(DNTs)with user-defined shapes and functionalities have potential applications in many fields.So far,compared with numerous experimental studies,there have been only a handful of models on the mechanical properties of such DNTs.This paper aims at presenting a multiscale model to quantify the correlations among the pre-tension states,tensile properties,encapsulation structures of DNTs,and the surrounding factors.First,by combining a statistical worm-like-chain(WLC)model of single DNA deformation and Parsegian's mesoscopic model of DNA liquid crystal free energy,a multiscale tensegrity model is established,and the pre-tension state of DNTs is characterized theoretically for the first time.Then,by using the minimum potential energy principle,the force-extension curve and tensile rigidity of pre-tension DNTs are predicted.Finally,the effects of the encapsulation structure and surrounding factors on the tensile properties of DNTs are studied.The predictions for the tensile behaviors of DNTs can not only reproduce the existing experimental results,but also reveal that the competition of DNA intrachain and interchain interactions in the encapsulation structures determines the pre-tension states of DNTs and their tensile properties.The changes in the pre-tension states and environmental factors make the monotonic or non-monotonic changes in the tensile properties of DNTs under longitudinal loads.

Design of Sustainable Multifunctional Nanocoatings：A Goal-driven Multiscale Systems Approach

Polymer nanocomposites have a great potential to be a dominant coating material in a wide range of applications in the automotive,aerospace,ship-making,construction,and pharmaceutical industries.However,how to realize design sustainability of this type of nanostructured materials and how to ensure the true optimality of the product quality and process performance in coating manufacturing remain as a mountaintop area.The major challenges arise from the intrinsic multiscale nature of the material-process-product system and the need to manipulate the high levels of complexity and uncertainty in design and manufacturing processes.In this work,the challenging objectives of sustainable design and manufacturing are simultaneously accomplished by resorting to multiscale systems theory and engineering sustainability principles.The principal idea is to achieve exceptional system performance through concurrent characterization and optimization of materials,product and associated manufacturing processes covering a wide range of length and time scales.Multiscale modeling and simulation techniques ranging from microscopic molecular modeling to classical continuum modeling are seamlessly coupled.The integration of different methods and theories at individual scales allows the quantitative prediction of macroscopic system performance from the fundamental molecular behavior.Furthermore,mathematically rigorous and methodologically viable approaches are pursued to achieve sustainability-goal-oriented design of material-process-product systems.The introduced methodology can greatly facilitate experimentalists in novel material invention and new knowledge discovery.At the same time,it can provide scientific guidance and reveal various new opportunities and effective strategies for achieving sustainable manufacturing.The methodological attractiveness will be fully demonstrated by a detailed case study on the design of thermoset nanocomposite coatings.

The multiscale modeling and data mining of high-temperature dielectrics of SiO_2/SiO_2 composites

The high temperature dielectrics of Quartz fiber-reinforced silicon dioxide ceramic （Si02/SiO2 ） composites were studied both theoretically and experimentally. A multi-scale theoretical model was developed based on the theory of dielectrics. It was realized to predict dielectric properties at higher temperature （ 〉 1200 ℃） by experimental data mining for correlative coefficients in model. The results show that the dielectrics of SiO2/SiO2, which were calculated with the theoretical model, were in agreement with experimental measured value.

A micro–macro constitutive model for rock considering breakage effects

The paper proposes a three-scale binary medium-based constitutive model on the basis of the meso structures and micro components to describe the elasto-plastic mechanical behavior of mudstone samples.Based on the breakage mechanism of geomaterials,mudstone samples are considered as two different materials(bonded and frictional elements)at mesoscales.From micro to meso scales,given the similar but different mineralogy composition and porosity of the bonded and frictional elements at microscale,as well as their separate mechanical characteristics,different homogenization methods are adopted to obtain their respective meso mechanical properties.At the mesoscale,in view of the unique meso structures and the continuous material transformation,the extended self-consistent scheme(SCS)is improved to be adaptable to elasto-plastic composites with varying meso components.With the consideration of the evolution form of the breakage ratio under the external loading being given based on the assumed strength distribution of the meso bonded elements,the mechanical relations between meso and macro scales are established.Finally,on the basis of the mean-field method and combined with the critical mechanical connections between different scales,the micro-meso-macro constitutive model for mudstone samples are proposed.The model validation shows that,with a few model parameters,the proposed model can well reflect the stress and deformation features of mudstone samples with complex micro-components.

Source Contributions to PM2.5 under Unfavorable Weather Conditions in Guangzhou City,China

Historical haze episodes（2013–16） in Guangzhou were examined and classified according to synoptic weather systems.Four types of weather systems were found to be unfavorable, among which ＂foreside of a cold front＂（FC） and ＂sea high pressure＂（SP） were the most frequent（〉 75% of the total）. Targeted case studies were conducted based on an FC-affected event and an SP-affected event with the aim of understanding the characteristics of the contributions of source regions to fine particulate matter（PM（2.5）） in Guangzhou. Four kinds of contributions—namely, emissions outside Guangdong Province（super-region）, emissions from the Pearl River Delta region（PRD region）, emissions from Guangzhou–Foshan–Shenzhen（GFS region）, and emissions from Guangzhou（local）—were investigated using the Weather Research and Forecasting–Community Multiscale Air Quality model. The results showed that the source region contribution differed with different weather systems. SP was a stagnant weather condition, and the source region contribution ratio showed that the local region was a major contributor（37%）, while the PRD region, GFS region and the super-region only contributed 8%, 2.8% and 7%, respectively, to PM（2.5） concentrations. By contrast, FC favored regional transport. The super-region became noticeable,contributing 34.8%, while the local region decreased to 12%. A simple method was proposed to quantify the relative impact of meteorology and emissions. Meteorology had a 35% impact, compared with an impact of-18% for emissions, when comparing the FC-affected event with that of the SP. The results from this study can provide guidance to policymakers for the implementation of effective control strategies.

Highly Thermo-Conductive Three-Dimensional Graphene Aqueous Medium

Highly thermo-conductive aqueous medium is a crucial premise to demonstrate high-performance thermal-related applications.Graphene has the diamond comparable thermal conductivity,while the intrinsic two-dimensional reality will result in strong anisotropic thermal conductivity and wrinkles or even crumples that significantly sacrifices its inherent properties in practical applications.One strategy to overcome this is to use three-dimensional(3D)architecture of graphene.Herein,3D graphene structure with covalent-bonding nanofins(3D-GS-CBF)is proposed,which is then used as the filler to demonstrate effective aqueous medium.The thermal conductivity and thermal conductivity enhancement efficiency of 3D-GS-CBF(0.26 vol%)aqueous medium can be as high as 2.61 W m-1 K-1 and 1300%,respectively,around six times larger than highest value of the existed aqueous mediums.Meanwhile,3D-GS-CBF can be stable in the solution even after 6 months,addressing the instability issues of conventional graphene networks.A multiscale modeling including non-equilibrium molecular dynamics simulations and heat conduction model is applied to interpret experimental results.3D-GS-CBF aqueous medium can largely improve the solar vapor evaporation rate(by 1.5 times)that are even comparable to the interfacial heating system;meanwhile,its cooling performance is also superior to commercial coolant in thermal management applications.

Numerical modeling and simulation of PEM fuel cells: Progress and perspective

This paper provides a comprehensive review on the research and development in multi-scale numerical modeling and simulation of PEM fuel cells. An overview of recent progress in PEM fuel cell modeling has been provided. Fundamental transport phenomena in PEM fuel cells and the corresponding mathematical formulation of macroscale models are analyzed. Various important issues in PEM fuel cell modeling and simulation are examined in detail, including fluid flow and species transport, electron and proton transport, heat transfer and thermal management, liquid water transport and water management, transient response behaviors, and cold-start processes. Key areas for further improvements have also been discussed.

Piezoelectric and flexoelectric effects of DNA adsorbed films on microcantilevers

DNA-based biosensors have played a huge role in many areas,especially in current global coronavirus outbreak.However,there is a great difficulty in the characterization of piezoelectric and flexoelectric coefficients of the nanoscale DNA film,because the existing experimental methods for hard materials are almost invalid.In addition,the relevant theoretical models for DNA films only consider a single effect without clarifying the difference between the two electromechanical effects on device detection signals.This work aims to present multiscale models for DNA-microcantilever experiments to clarify the competitive mechanism in piezoelectric and flexoelectric effects of DNA films on detection signals.First,a Poisson-Boltzmann(PB)equation is used to predict the potential distribution due to the competition between fixed phosphate groups and mobile salt ions in DNA films.Second,a macroscopic piezoelectric/flexoelectric constitutive equation of the DNA film and a mesoscopic free energy model of the DNA solution are combined to analytically predict the electromechanical coefficients of the DNA film and the relevant microcantilever signals by the deformation equivalent method and Zhang’s two-variable method.Finally,the effects of detection conditions on microscopic interactions,electromechanical coupling coefficients,and deflection signals are studied.Numerical results not only agree well with the experimental observations,but also reveal that the piezoelectric and flexoelectric effects of the DNA film should be equivalently modeled when interpreting microcantilever detection signals.These insights might provide opportunities for the microcantilever biosensor with high sensitivity.