マルチスケールシミュレーションによる燃料電池設計(<小特集>マルチスケールにおける製品設計の展望)

Purpose– The great magnitude differences between the integral tunnel and its structure details make it impossible to numerically model and analyze the global and local seismic behavior of large-scale shield tunnels using a unified spatial scale, even with the help of supercomputers. The paper aims to present a combined equivalent & multi-scale simulation method, by which the tunnel's major mechanical properties under seismic loads can be represented by the equivalent model, and the seismic responses of the interested details can be studied efficiently by the coupled multi-scale model.Design/methodology/approach– The nominal orthotropic material constants of the equivalent tunnel model are inversely determined by fitting the modal characteristics of the equivalent model with the corresponding segmental lining model. The critical sections are selected by comprehensive analyzing of the integral compression/extension and bending loads in the equivalent lining under the seismic shaking and the coupled multi-scale model containing the details of interest is solved by the mixed time explicit integration algorithm.Findings– The combined equivalent & multi-scale simulation method is an effective and efficient way for seismic analyses of large-scale tunnels. The response of each flexible joint is related to its polar location on the lining ring, and the mixed time integration method can speed-up the calculation process for hybrid FE model with great differences in element sizes.Originality/value– The orthotropic equivalent assumption is, to the best of the authors’ knowledge, for the first time, used in the 3D simulation of the shield tunnel lining, representing the rigidity discrepancies caused by the structural property.

Hydrocarbon migration and accumulation simulation: A review and a novel multi-scale quantitative numerical simulation method.

We successfully extend a multiscale simulation (MSS) method to nonisothermal well-entangled polymer melt flows between two coaxial cylinders. In the multiscale simulation, the macroscopic flow system is connected to a number of microscopic systems through the velocity gradient tensor, stress tensor and temperature. At the macroscopic level, in addition to the momentum balance equation, we consider the energy balance equation, where heat generation plays an important role not only in the temperature distribution but also in the flow profile. At the microscopic level, a dual slip-link model is employed for well-entangled polymers. To incorporate the temperature effect into the microscopic systems, we used the time-temperature superposition rule for the slip-link model, in which the temperature dependence of the parameters is not known; on the other hand, the way to take into account the temperature effect in the macroscopic equations has been well established. We find that the extended multiscale simulation method is quite effective in revealing the relation between nonisothermal polymeric flows for both steady and transient cases and the microscopic states of polymer chains expressed by primitive paths and slip-links. It is also found that the temperature-dependent reptation-time-based Weissenberg number is a suitable measure for understanding the extent of the polymer chain deformation in the range of the shear rate used in this study.

Seismic performance comparison between reinforced concrete frame structures with and without energy dissipating cladding panel system: Shaking table test and numerical simulation

Multi-Scale Free Energy Landscape calculation method by combination of coarse-grained and all-atom models

Development of the modified V-notched rail shear test for carbon fiber reinforced composites with multi-scale simulation method considering microscopic failure points

Atomic mechanism of the distribution and diffusion of lithium in a cracked Si anode

Covalent organic frameworks (COFs) are periodic porous polymers with relatively high crystallinity, which have become a newly emerging family of materials. The COF materials are constructed by covalent bonds (B–O, C–C, C–N etc.) of light elements, and by using various organic building blocks we can create versatile COFs with diverse topology and functionalities. The COFs often possess the characteristics of low density, high porosity and large specific surface area, and have therefore been widely applied in gas adsorption and separation, energy chemistry and the environmental fields. To develop COF materials with appreciable functionalities, extensive experimental and theoretical techniques are being employed. In particular, multiscale simulation methods have been proven to be an efficient tool to design and investigate the properties of new COFs. This article mainly introduces two rational strategies to design new COF materials. One is linker replacement or the node replacement strategy to achieve high performance gas storage COF materials with large surface areas and pore volumes. The other is functional group modification or the metal doping strategy to design functionalized COFs with strong affinity towards gases. For the two design strategies, we also give a corresponding example for further analysis. Finally, we summarize the applications of COFs in hydrogen and methane storage, as well as CO2 capture.

We present progress on a comprehensive, modular, interactive modeling environment centered on overall regulation of blood pressure and body fluid homeostasis. We call the project SAPHIR, for "a Systems Approach for PHysiological Integration of Renal, cardiac, and respiratory functions". The project uses state-of-the-art multi-scale simulation methods. The basic core model will give succinct input-output (reduced-dimension) descriptions of all relevant organ systems and regulatory processes, and it will be modular, multi-resolution, and extensible, in the sense that detailed submodules of any process(es) can be "plugged-in" to the basic model in order to explore, eg. system-level implications of local perturbations. The goal is to keep the basic core model compact enough to insure fast execution time (in view of eventual use in the clinic) and yet to allow elaborate detailed modules of target tissues or organs in order to focus on the problem area while maintaining the system-level regulatory compensations.

The implantation of stents has been used to treat coronary artery stenosis for several decades. Although stenting is successful in restoring the vessel lumen and is a minimally invasive approach, the long-term outcomes are often compromised by in-stent restenosis (ISR). Animal models have provided insights into the pathophysiology of ISR and are widely used to evaluate candidate drug inhibitors of ISR. Such biological models allow the response of the vessel to stent implantation to be studied without the variation of lesion characteristics encountered in patient studies.This paper describes the development of complementary in silico models employed to improve the understanding of the biological response to stenting using a porcine model of restenosis. This includes experimental quantification using microCT imaging and histology and the use of this data to establish numerical models of restenosis. Comparison of in silico results with histology is used to examine the relationship between spatial localization of fluid and solid mechanics stimuli immediately post-stenting. Multi-scale simulation methods are employed to study the evolution of neointimal growth over time and the variation in the extent of neointimal hyperplasia within the stented region. Interpretation of model results through direct comparison with the biological response contributes to more detailed understanding of the pathophysiology of ISR, and suggests the focus for follow-up studies.In conclusion we outline the challenges which remain to both complete our understanding of the mechanisms responsible for restenosis and translate these models to applications in stent design and treatment planning at both population-based and patient-specific levels.

With the deepening of the green and low-carbon concept in the field of road engineering, the cold construction asphalt pavement technology has developed rapidly due to its advantages such as low energy consumption, low pollution, and convenient construction. The adhesion between emulsified asphalt and aggregates, as a core factor affecting the performance of cold-mixed mixtures and the lifespan of the pavement, has attracted much attention in terms of its mechanism of action and evaluation methods. However, at present, there are still many issues that need to be addressed in terms of the stability control of adhesion between emulsified asphalt and aggregates, the explanation of the microscopic mechanism, and the standardization of testing methods in complex environments. These problems restrict the further promotion and application of the cold construction technology. Based on this, this paper systematically analyzes the current development status, application scenarios, and future trends of the theory and testing methods of the adhesion between emulsified asphalt and aggregates by reviewing a large number of relevant studies. The research aims to provide theoretical support and practical references for the improvement of adhesion in the cold construction asphalt pavement technology. Research shows that in terms of the adhesion mechanism, the existing results have deeply analyzed the infiltration and demulsification adhesion process of emulsified asphalt on the surface of aggregates and clarified the key links of physical and chemical interactions, but the understanding of the microscopic interface behavior and molecular-scale mechanism is still insufficient. In terms of testing methods, although objective and subjective evaluation methods such as mechanical tensile tests, surface energy evaluation, and adhesion fatigue tests have been developed, the standardization of testing, data comparability, and practical engineering applicability still need to be optimized. Comprehensive analysis shows that the research on the adhesion between emulsified asphalt and aggregates is showing a trend from macroscopic to microscopic, from static to dynamic. There are challenges in predicting and controlling the adhesion performance under complex environments, as well as important opportunities for developing advanced characterization techniques and multiscale simulation methods.

Multi-Scale Investigation on the Mechanisms of Dyneins’ Motion on Microtubule

Nanosystems play an important role in many applications. Due to their complexity, it is challenging to accurately characterize their structure and properties. An important means to reach such a goal is computational simulation, which is grounded on ab initio electronic structure calculations. Low scaling and accurate electronic-structure algorithms have been developed in recent years. Especially, the efficiency of hybrid density functional calculations for periodic systems has been significantly improved. With electronic structure information, simulation methods can be developed to directly obtain experimentally comparable data. For example, scanning tunneling microscopy images can be effectively simulated with advanced algorithms. When the system we are interested in is strongly coupled to environment, such as the Kondo effect, solving the hierarchical equations of motion turns out to be an effective way of computational characterization. Furthermore, the first principles simulation on the excited state dynamics rapidly emerges in recent years, and nonadiabatic molecular dynamics method plays an important role. For nanosystem involved chemical processes, such as graphene growth, multiscale simulation methods should be developed to characterize their atomic details. In this review, we review some recent progresses in methodology development for computational characterization of nanosystems. Advanced algorithms and software are essential for us to better understand of the nanoworld.

Integration of atmospheric stability in wind resource assessment through multi-scale coupling method

A multi-scale finite element analysis method for dynamic simulation of the wire rope