Mesoscopic Model Research Articles

Multiscale Analysis of Impact-Resistance in Self-Healing Poly(ethylene-co-methacrylic acid) (EMAA) Plain Woven Composites.

A study combining multiscale numerical simulation and low-velocity impact (LVI) experiments was performed to explore the comprehensive effects on the impact-resistance of EMAA filaments incorporated as thermoplastic healing agents into a plain woven composite. A multiscale micro-meso-macro modeling framework was established, sequentially propagating mechanical performance parameters among micro-meso-macro models. The equivalent mechanical parameters of the carbon fiber bundles were predicted based on the microscopic model. The mesoscopic representative volume element (RVE) model was crafted by extracting the actual architecture of the monolayer EMAA filaments encompassing the plain woven composite. Subsequently, the fiber and matrix of the mesoscopic model were transformed into a monolayer-equivalent cross-panel model containing monolayers aligned at 0° and 90° by local homogenization, which was extended into a macroscopic equivalent model to study the impact-resistance behavior. The predicted force-time curves, energy-time curves, and damage profile align closely with experimental measurements, confirming the reliability of the proposed multiscale modeling approach. The multiscale analysis reveals that the EMAA stitching network can effectively improve the impact-resistance of plain woven composite laminates. Furthermore, there exist positive correlations between EMAA content and both impact-resistance and self-healing efficiency, achieving a self-healing efficiency of up to 98.28%.

Theoretical and experimental study of elastocaloric responses in liquid crystalline elastomers

We carry out systematic experimental and theoretical study of elastocaloric (eC) response in nematic liquid crystal elastomers (LCEs), which possess the elastic properties of elastomers combined with the orientational order of liquid crystals. The chemical linking of mesogens to the polymer backbone enables thermomechanical response yielding a large spontaneous change in the LCE geometry on varying the temperature. In LCEs, a relatively large eC effect could be obtained upon adiabatic application or removal of a stress field in the isotropic state near phase transformation to the more ordered state. In these cases a change in the isothermal entropy or adiabatic temperature is compensated with the temperature change of liquid crystal elastomers. This effect could be exploited towards soft condensed state cooling technologies that gain increasing interest due to environmental issues, low-cost and low stimuli field. In the present study we measure directly the elastocaloric temperature change. Experimental measurements are interpreted using a modified Landau-de Gennes mesoscopic model taking into account both internal and external stress fields. Our systematic study identifies conditions yielding responsivity of a few K/MPa, which is two orders of magnitude larger than in the shape memory alloys, the most intensively studied materials for this effect.

Multiscale modeling of catalyst deactivation in dry methane reforming

Dry methane reforming (DRM) presents a promising strategy to convert greenhouse gases (CH4 and CO2) into syngas, a valuable precursor for the production of long-chain alkanes. However, catalyst deactivation remains a major issue, primarily caused by the deep cracking of CH4 and CO2 as well as the metal-catalyzed growth of carbon whiskers. To address this challenge, we introduce a multiscale model that analyzes DRM reactions on the Ni surface and predicts whisker formation. The multiscale modeling approach integrates microscopic kinetic Monte Carlo (kMC) simulations for surface reactions, mesoscopic pellet-scale modeling for predicting whisker growth length and macroscopic modeling to consider packed bed porosity and pressure drop across the reactor. Further, by systematically introducing time-steppers using the gap-tooth scheme, we significantly improved the computational efficiency, reducing the computational time from 17 days to 6 h at the expense of minimal accuracy loss in predicting whisker length. Based on this, we assert that such a multiscale model enables the analysis of various operating conditions affecting catalyst deactivation and kinetics of surface reaction, aiding in the design and optimization of DRM process.

Mechanical Memories in Solids, From Disorder to Design

Solids are rigid, which means that when left undisturbed, their structures are nearly static. It follows that these structures depend on history—but it is surprising that they hold readable memories of past events. Here, we review the research that has recently flourished around mechanical memory formation, beginning with amorphous solids’ various memories of deformation and mesoscopic models based on particle rearrangements. We describe how these concepts apply to a much wider range of solids and glassy matter, and how they are a bridge to memory and physical computing in mechanical metamaterials. An understanding of memory in all these solids can potentially be the basis for designing or training functionality into materials. Just as important is memory's value for understanding matter whenever it is complex, frustrated, and out of equilibrium.

Summary of Rock Damage Mechanics Classification

As an important means to study the mechanical properties and failure mechanism of rock materials and engineering mechanics, damage mechanics is often used to assist in the analysis of the failure process and mechanism of rock, metal, and other materials in the current research. In the use of damage mechanics to study the properties of rock materials and explore the deformation and failure law of rock, important research results have been achieved. The research methods of damage mechanics can be roughly divided into three types: statistical damage model, mesoscopic damage model, and continuous damage model. Based on the existing literature in hand, according to the division of damage mechanics research methods in the academic community, this paper collates and considers that the existing damage model construction can be summarized from the mechanical point of view. The pure theory is derived or fitted from the mathematical point of view. One of them is derived from the mechanism point of view, and the other is derived from the phenomenon point of view. The stress, strain, acoustic emission, and other data are analyzed and reconstructed, and both have advantages and disadvantages.

Mesoscopic structure modeling of silica aerogels using cluster‐cluster aggregation

AbstractSilica aerogels are nanostructured materials known for their low density, high porosity, and excellent thermal insulation properties. Among silica aerogels, organosilane‐derived aerogels have received considerable interest for their additional chemical functionalities such as hydrophobicity and flexibility. This work investigates the mesoscopic modeling of such aerogels, extending an aggregation based model developed for conventional silica aerogels. The pH of sol–gel polymerizations is one of the most critical reaction and processing parameters in determining the porosity, density, strength, and transparency of the resulting gels. Achieving optical transparency in aerogels depends on the presence of homogeneous mesoporous network structures. To account for the effect of pH, a relationship between pH and adhesion probability was incorporated into a three‐dimensional cluster‐cluster aggregation (CCA) model, providing insight into the gelation process. In addition, size‐dependent diffusivities are considered in this study. By incorporating different factors into the CCA model, the gelation kinetics are evaluated. The obtained mesoscopic structure is compared with experimental characterizations, together with preliminary mechanical simulations.

Mesofractal Modeling of Biosystems & Organic Spintronics

Mesoscopic modeling of complex systems involves thermodynamic nonequilibrium of discrete scaling. Further from quantum correlation on a chip retrieved quantum nonlinear optics with single photons enabled by strongly interacting atoms. Accompanied by mesofractals as the development of meso & micro size fractal structures is required to mimic various biological systems for various functions. Showed through fluorapatite in gelatin‐based nanocomposite, fractal in DNA knots driven by balance of fission & fusion in mtDNA/mitochondrial DNA mechanism, for optical engines for light energy detection described the proportional integral derivative [PI(D)]‐controller set in microbial cells to HCCI/Homogeneous Charge Compression Ignition.

Understanding and phenomenological modeling of the pinching effect of the load–deflection curve of reinforced concrete beams subjected to bending

The reliable prediction of the seismic response of reinforced concrete (RC) structures hinges on accurate modeling of the cyclic behavior of their constituent elements. The load–deflection curve in RC beams exhibits a pinched hysteresis pattern corresponding to energy dissipations. This pinching effect, often observed under seismic loading conditions, reflects a reduction in stiffness and energy dissipation capacity at certain loading stages. Despite its significance, the detailed mechanisms underlying this phenomenon remain underexplored in existing literature. This paper aims to address this gap by presenting simplified models that directly represents the pinching effect at the crack scale. The model is grounded in a comprehensive analysis of shear stress interactions and crack closure dynamics, hypothesized as primary contributors to the pinching phenomenon. Our approach involves a meticulous examination of the hysteresis loops’ area and shape, facilitating the estimation of an equivalent viscous damping ratio to represent energy dissipation in seismic simulations, irrespective of changes in the structure’s damage or ductility levels. The paper unfolds in three key sections: The first section underscores the significance of a nuanced understanding of the pinching effect in seismic analysis. The second section presents an extensive literature review, consolidating crucial insights into the nature of the pinching phenomenon. The third section details the development and application of the proposed mesoscopic model, highlighting the impact of various geometrical and material parameters on the pinching effect.

The fracture and toughening mechanism of double-network hydrogel using the network mechanics method

Double-network hydrogels have received considerable attention due to their superior mechanical properties. However, a comprehensive understanding of their fracture and toughening mechanisms is still lacking, primarily due to the complex network structures of double-network hydrogels and the highly non-linear characteristics of the fracture. In this study, we address this gap by developing a mesoscopic model for double-network hydrogels using the network mechanics method, in which the fracture of polymer chains is realized by introducing the stretch criterion to each polymer chain. Through numerical analysis, we find that the stretch criterion ratio of polymer chains in two networks λ2c/λ1c is the key factor that influences the necking and hardening phenomena of double-network hydrogels. By changing this stretch criterion ratio, the fracture mode of double-network hydrogels can transit between ductile and brittle. When the fracture stretching criteria of the polymer chains in the first and second networks are 1.8 and 6, the necking and hardening phenomena can be observed. It is also found that a more uniform network structure of the first network enhances the toughness of double-network hydrogels. This study sheds light on the fundamental fracture and toughening mechanisms of double-network hydrogels, providing new insights for their further applications.

Fluctuations cutoff in a 1D Hamiltonian model for DNA

Considering a one dimensional mesoscopic model for DNA, we focus on the upper bound for the base pair fluctuations, a relevant parameter in computer simulations for which contrasting estimates have been reported. Noticing that the free energy of the model can be obtained analytically in the thermodynamic limit, we derive a relation for the fluctuations upper bound in terms of temperature and elastic force constant of the stacking potential. At room temperature, the fluctuation cutoff is constrained to values ∼2 Å in fair agreement with the threshold above which hydrogen bonds break and base pairs dissociate.

Improved mesoscopic meteorological modeling of the urban climate for building physics applications

Meteorological mesoscale models with different urban parametrization are used to predict the local urban climate at 250 m resolution. The authors propose a hybrid machine learning approach to improve the mesoscale prediction accuracy using measured air temperature data from a sensor network and remove simulation bias. The simulation of the urban climate of Zurich during a hot summer is used as case study showing the improvements of the simulation accuracy. Based on the hybrid model results, a cumulative heat exposure index is proposed to map local hotspots in the city and assess the difference of cooling loads between rural and urban environments. Furthermore, intra-urban microclimatic differences of a typical mid-latitude city are explored to highlight the benefits of detailed simulations for building physics purposes.

Mechanical response of coal pillar-backfill composite confined by CFRP jackets: parametrical study

The composite structure consisting of the coal pillar and backfill material is the critical component for the room-and-pillar mining system, the stability of which is mainly relevant to the interface in between. To eliminate the premature instability and potential disasters attributed to the breakage of the weak interface, the innovative strengthening technique incorporating the carbon fiber-reinforced polymer (CFRP) jacket was recently developed and the comprehensive studies including the uni-axial compression tests and the numerical investigation were carried out. In the present study, the digital interface of the coal-backfill composite was initially reconstructed with the 3D laser scanning and then imported into the mesoscopic continuum-discontinuity coupling model via the PFC-FLAC coupling method. Based on the analysis of the deformation characteristics and damage patterns of the coal -backfill composite, the strengthening mechanism of the exterior CFRP jacket was discussed. The results showed that both the load-bearing performance and the stability of the coal-backfill composite interface have been well enhanced mainly attributed to the effective lateral confinement provided by the exterior CFRP jacket. Moreover, the application of the CFRP jacket enhances the energy dissipation capacity of the coal-backfill composite as suggested by laboratory tests. It is also suggested that both the peak strength and elastic modulus of the coal-backfill composite exhibited the initial decrease and then rising as the interface angle increases. As demonstrated by the systematic research, the CFRP strengthening technique is effective in maintaining the stability of the coal-backfill composites for underground mines.

Mesoscopic numerical simulation of chloride diffusion behavior in cracked recycled aggregate concrete

The cracking of recycled aggregate concrete (RAC) is well known to promotes the chloride diffusion, accelerates the corrosion of reinforcement embedded in RAC. To reveal the mechanism of chloride diffusion in RAC under cracking, a multiphase mesoscopic model for chloride diffusion in RAC was proposed. It should be noted that RAC is regarded as eight-phase composite materials consisting of coarse aggregate, reinforcement, new and old mortar, new and old interface transition zones (ITZ), cracks, and damage zones. The effects of the width and depth of cracks and damage zones on chloride diffusion behavior in RAC after cracking were further investigated. The numerical simulation results show that the damage zones accelerate the chloride diffusion and exacerbates the accumulation effect of chloride at the crack tip. Compared to the crack depth, the crack width of RAC has a small effect on chloride diffusion behavior, especially, the crack width is less than 50 µm. More importantly, the chloride diffusion streamline generated by numerical simulation reveals the mechanism of cracks promoting chloride diffusion. The research in this paper provides new insights into the durability design of RAC by revealing the diffusion behavior of chloride ions in RAC.

Concrete Aggregate-Gradation Effect and Strength-Criterion Modification for Fully Graded Hydraulic Concrete.

Utilization of large aggregates can promote energy conservation and emissions reductions, and large aggregates have been widely used in hydraulic concrete. The failure criterion for concrete material utilizing large aggregates forms the basis for constitutive models and structural design. However, the concrete failure criterion with respect to large aggregates has never been researched. To this end, the authors first conducted a series of triaxial compressive tests on concrete specimens with scaled aggregates. On this basis, several 3D mesoscopic numerical models were established with different aggregate gradations and used to simulate the triaxial compressive behaviors of hydraulic concrete after the models had been verified by experimental results. The results showed a pronounced aggregate-gradation effect on triaxial compressive behaviors, and concrete mixes with larger aggregates usually have higher compressive strength, especially under conditions of higher confinement. The normalized peak strength can increase by up to 23.49%. Finally, based on the available testing data, the strength criterion in different constitutive models is discussed and modified to allow more accurate simulation of the dynamic responses of and damage to fully graded concrete structures. This result can provide a theoretical basis on which construction entities can optimize the mix proportions of fully graded concrete and detect the failure modes of concrete structures.

Can specific THz fields induce collective base-flipping in DNA? A stochastic averaging and resonant enhancement investigation based on a new mesoscopic model.

We study the metastability, internal frequencies, activation mechanism, energy transfer, and the collective base-flipping in a mesoscopic DNA via resonance with specific electric fields. Our new mesoscopic DNA model takes into account not only the issues of helicity and the coupling of an electric field with the base dipole moments, but also includes environmental effects, such as fluid viscosity and thermal noise. Also, all the parameter values are chosen to best represent the typical values for the opening and closing dynamics of a DNA. Our study shows that while the mesoscopic DNA is metastable and robust to environmental effects, it is vulnerable to certain frequencies that could be targeted by specific THz fields for triggering its collective base-flipping dynamics and causing large amplitude separation of base pairs. Based on applying the Freidlin-Wentzell method of stochastic averaging and the newly developed theory of resonant enhancement to our mesoscopic DNA model, our semi-analytic estimates show that the required fields should be THz fields with frequencies around 0.28 THz and with amplitudes in the order of 450 kV/cm. These estimates compare well with the experimental data of Titova et al., which have demonstrated that they could affect the function of DNA in human skin tissues by THz pulses with frequencies around 0.5 THz and with a peak electric field at 220 kV/cm. Moreover, our estimates also conform to a number of other experimental results, which appeared in the last couple years.

Temperature-dependent ejection evolution arising from active and passive effects in DNA viruses

Recent experiments have demonstrated that the ejection velocity of different species of DNA viruses is temperature dependent, potentially influencing the cellular infection mechanisms of these viruses. However, due to the challenge in quantifying the multiscale characteristics of DNA virus systems, there is currently a lack of systematic theoretical research on the temperature-dependent evolution of ejection dynamics. This work presents a multiscale model to quantitatively explore the temperature-dependent mechanical properties during the virus ejection process, and unveil the underlying mechanisms. Two different assumptions of DNA structures, featuring two or single domains, are used for the early and later stages of ejection, respectively. Temperature is introduced as an influencing variable into the mesoscopic energy model by considering the temperature dependence of Debye length, DNA persistence length, molecular kinetic energy, and other parameters. The results indicate that temperature variations alter the energy landscape associated with DNA structure, leading to the changes in the energy minimum and corresponding DNA structure remaining in the capsid. These changes affect both the active ejection force and passive friction during the DNA ejection, ultimately leading to a significant increase in ejection velocity at higher temperatures. Furthermore, our model supports the previous hypothesis that temperature-induced changes in the size of viral portal pore could dramatically enhance DNA ejection velocity.

Fracture mechanics model of biological composites reinforced by helical fibers

Many biological materials such as tendons and muscles contain helical fibers. In this paper, the fracture behavior of such chiral composites is investigated through a combination of theoretical analysis and finite element simulations. A mesoscopic fracture mechanics model of helical fiber-reinforced biological composites is presented, with the effects of interfacial damage and fiber breakage. A cohesive law is adopted to characterize the interfacial damage induced by the relative slipping between the fibers and the matrix. The theoretical model agrees well with the numerical results. The optimized fiber radius that can maximize the fracture toughness of the composites is determined. The effects of interfacial (e.g., bonding strength and energy dissipation) and material properties (e.g., strength and elastic modulus) on the resistance to crack propagation are revealed. Our results show that the composites reinforced by helical fibers exhibit comprehensively excellent mechanical properties, e.g., simultaneous high strength, stiffness, and fracture toughness. This work not only helps understand the structure–property interrelations of biological chiral composites, but also provides inspirations for designing high-performance engineering materials.

Simulation of Frost-Heave Failure of Air-Entrained Concrete Based on Thermal-Hydraulic-Mechanical Coupling Model.

The internal pore structural characteristics and microbubble distribution features of concrete have a significant impact on its frost resistance, but their size is relatively small compared to aggregates, making them difficult to visually represent in the mesoscopic numerical model of concrete. Therefore, based on the ice-crystal phase transition mechanism of pore water and the theory of fine-scale inclusions, this paper establishes an estimation model for effective thermal conductivity and permeability coefficients that can reflect the distribution characteristics of the internal pore size and the content of microbubbles in porous media and explores the evolution mechanism of effective thermal conductivity and permeability coefficients during the freezing process. The segmented Gaussian integration method is adopted for the calculation of integrals involving pore size distribution curves. In addition, based on the concept that the fracture phase represents continuous damage, a switching model for the permeability coefficient is proposed to address the fundamental impact of frost cracking on permeability. Finally, the proposed estimation models for thermal conductivity and permeability are applied to the cement mortar and the interface transition zone (ITZ), and a thermal-hydraulic-mechanical coupling finite element model of concrete specimens at the mesoscale based on the fracture phase-field method is established. After that, the frost-cracking mechanism in ordinary concrete samples during the freezing process is explored, as well as the mechanism of microbubbles in relieving pore pressure and the adverse effect of accelerated cooling on frost cracking. The results show that the cracks first occurred near the aggregate on the concrete sample surface and then extended inward along the interface transition zone, which is consistent with the frost-cracking scenario of concrete structures in cold regions.

HybridPy: The Simulation Suite for Mesoscopic and Microscopic Traffic Simulations

Mesoscopic, agent-based simulations efficiently model and assess entire regions’ daily activities and travel patterns, exemplified by smaller countries like Switzerland. The queue-based simulation represents a compromise between computational speed on the one hand and the necessity of detailed modeling infrastructure on the other hand. Thus, mesoscopic simulations enable an efficient and reasonably detailed analysis of the complex interplay between supply and demand in mobility research. Conversely, microsimulations excel at reproducing individual speed profiles and behavior by modeling the interactions between traffic participants, including pedestrians, bicycles, and scooters. Although allowing for more detailed system analysis, the downside is the high computational burden, which often prevents large-scale microscopic simulations from running in optimization or calibration loops. hybridPY, an extension of SUMOPy, aims to close the gap and benefit from both environments. The simulation suite allows the running of mesoscopic as well as microscopic traffic simulations based on the core idea: running a microscopic simulation in a smaller dedicated area, using the routes or mobility plans generated from a larger mesoscopic model. The main features of this software are: (i) import, editing and visualization of MATSim and BEAM CORE networks; (ii) conversion of MATSim plans to SUMO routes or plans within the SUMO area; (iii) configuring and running of MATSim simulations. The capability of hybridPY is demonstrated by two applications: the simulation of Schwabing, Germany, based on the MITO MATSim model, and the San Francisco municipality, USA, based on the mesoscopic BEAM CORE model of the entire San Francisco Bay area. Both scenarios demonstrate that the hybrid approach results in significant computational gains with respect to a pure microscopic approach.

Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations.

We develop a meshless discretization scheme for particle-field Brownian dynamics simulations. The density is assigned on the particle level using a weighting kernel with finite support. The system's free energy density is derived from an equation of state (EoS) and includes a square gradient term. The numerical stability of the scheme is evaluated in terms of reproducing the thermodynamics (equilibrium density and compressibility) and dynamics (diffusion coefficient) of homogeneous samples. Using a reduced description to simplify our analysis, we find that numerical stability depends strictly on reduced reference compressibility, kernel range, time step in relation to the friction factor, and reduced external pressure, the latter being relevant under isobaric conditions. Appropriate parametrization yields precise thermodynamics, further improved through a simple renormalization protocol. The dynamics can be restored exactly through a trivial manipulation of the time step and friction coefficient. A semiempirical formula for the upper bound on the time step is derived, which takes into account variations in compressibility, friction factor, and kernel range. We test the scheme on realistic mesoscopic models of fluids, involving both simple (Helfand) and more sophisticated (Sanchez-Lacombe) equations of state.