Effect of moisture on the mechanical properties of CFRP–wood composite: An experimental and atomistic investigation

Adhesive bonding of fiber-reinforced polymers (FRP) to wood has been proven as a general way to achieve reinforcement and rehabilitation for wood structures. Although a significant mechanical enhancement can be acquired by using such approach, there exists a big concern about the long-term performance of the FRP–wood composite, especially under the effect of moisture. In this paper, both experimental and atomistic approaches are adopted for investigating the moisture effect on the entire FRP–wood composite system. Macroscopic mechanical tests show that its mechanical properties and its fracture behaviors notably change at different levels of ambient humidity. From an atomistic perspective, molecular dynamics (MD) simulations reveal that water molecules significantly reduce the adhesion energy between wood and epoxy. Results from experimental and numerical studies imply that the strength of the FRP–wood interface critically determines the mechanical performance of the entire system. The water molecules absorbed at the interface are crucial to the durability of multi-layer systems and a general mechanism governing the failure modes of such systems is found.     

Interfacial shear behavior of 3D composites reinforced with CNT-grafted carbon fibers

This paper presents the Molecular Dynamic (MD) models and the simulation results for the shear deformation process of an interface representative cell to develop an understanding of the roles of multi-walled carbon nanotube (MWNT) in enhancing fiber–matrix interfacial properties such as shear modulus and strength. Based on the MD results and the two simple formulae of rule of mixture, the shear modulus and strength of the carbon nanotube (CNT) grafted interface can be predicted. It is shown that there exists a good agreement between the predicted fiber–matrix interfacial shear strength with and without grafted CNTs and these measured from single-fiber micro bond test and single-fiber fragmentation test. The MD simulation also shows the MWNTs’ shear stress cross-section distribution is similar to that of a circular beam in shear with a non-zero shear stress on the neutral plane.     

Investigating the effect of filler types on thermodynamic parameters and their relationship with moisture sensitivity of asphalt mixes

Filler plays a significant role in mastic cohesion and adhesion between aggregate–asphalt binder in asphalt mixes. In the majority of research on investigating moisture damage based on thermodynamic concepts, little attention has been given to the role of filler. In the present study, 20 different combinations of asphalt mixes made with 4 filler types (stone powder, hydrated lime, calcium carbonate and portland cement), with two types of asphalt binder (60–70 and 85–100), and two types of aggregate (limestone and granite) were used. Then thermodynamic parameters (with and without considering the effect of filler) were calculated and the relationship between these parameters and test results of moisture sensitivity of asphalt mixes was investigated using statistical analyses. Results obtained by thermodynamic parameters show that only stone powder filler caused an increase in free energy of adhesion between base asphalt binder and aggregates, and other fillers reduced free energy of adhesion. The maximum amount of debonding energy in samples made by asphalt binder 60–70, was related to mastics containing calcium carbonate and hydrated lime fillers, and in asphalt binder 85–100, mastics containing portland cement and calcium carbonate had the maximum amount of debonding energy. However, the minimum amount of debonding energy was related to the mastic containing stone powder. In addition, the results of moisture sensitivity mechanical tests show that samples containing calcium carbonate and hydrated lime fillers had the maximum amount of tensile strength ratio. Finally, the amount of adjusted coefficient of correlation between debonding energy and modified Lottman test results increased from 0.553 in 4 base compounds (without filler) to 0.701 in 16 compounds with filler. The difference in correlation coefficients show the necessity to use the effect of filler on calculating thermodynamic parameters in investigating moisture sensitivity of various asphalt mixes.     

Adhesive properties of asphalts and aggregates in tropical climates

In Central and South America, pavement deterioration due to moisture is high. The deterioration is directly related to the compatibility between the asphalt and aggregates, as well as the cohesiveness of the asphalt matrix. The affinity between these materials affects how well the bond will behave in the presence of water, and therefore the susceptibility of the asphalt mixture to moisture in the long term. It is well accepted that traditional tests for assessing moisture damage are not necessarily representative of high moisture conditions, such as those present in Colombia and Costa Rica. Therefore, it is imperative that methods to quantify the actual moisture susceptibility of hot-mix asphalt be adopted and implemented in local specifications. In order to characterise the true adhesion properties of regional materials, both physicochemical and mechanical analysis has been implemented to determine the moisture susceptibility of different binder–aggregate combinations typically used in Costa Rica and Colombia. The effect of antistrip additives on the water resistance of such combinations was also evaluated. The asphalt bond strength test was applied to mechanically determine the adhesive and cohesive strength of the binder–aggregate pairs. In addition, the measurement of physicochemical properties such as surface free energies of aggregates and binders allowed the determination of work of adhesion, cohesion and debonding of asphalt from the aggregate surface in the presence of water. A correlation between the physicochemical and the mechanical properties was found for most of the cases.     

An embedded statistical method for coupling molecular dynamics and finite element analyses

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with finite element (FE) nodes at their common interface, necessarily requiring that the FE mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modelling to two‐dimensional material domains due to difficulties in simulating full three‐dimensional material processes. In the present work, a new approach to MD–FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and FE nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. Thus, the method lends itself for use with any FEM or MD code. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three‐dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied. Published in 2009 by John Wiley & Sons, Ltd.     

Interaction mechanism of cement and asphalt emulsion in asphalt emulsion mixtures

The interaction characteristics of cement asphalt composite mastic (CAM) and performance properties of cement asphalt emulsion mixtures (CAEM) were evaluated in this work using chemical and mechanical test methods to investigate the effect of the presence of cement on asphalt emulsion mixtures (AEM). The chemical composition of the CAM was obtained through use of X-ray diffraction, Fourier-transform infrared spectroscopy, and environmental scanning electron microscopy (ESEM) as a means to describe the interactions between the cement and asphalt in the composite materials. Test results demonstrated that cement can hydrate with the water phase of the asphalt emulsion. Asphalt droplets can simultaneously enclose cement particles and delay the hydration reaction process of cement. The interaction mechanism of cement particles or hydration products and residual asphalt is a physical compound process. The influence of these findings on asphalt emulsion mixture design and performance properties was assessed using varying mix design components and conducting laboratory-based mechanical test methods for rutting resistance and moisture susceptibility. Mix design components varied including added water content, emulsion content, and cement dosage levels. The optimum fluids content was determined based on the dry indirect tensile strength. It was found that the cement content significantly impacts the optimum fluids content for both added water and emulsion. Furthermore, the presence of cement improves the dry tensile strength, rutting resistance, and moisture susceptibility. Based on microstructural analysis of CAM and CAEM, the mechanism by which cement improves the performance of AEM is attributed to the ability of hydration products to increase both the stiffness of the asphalt binder and the adhesion at the mastic–aggregate interface. In practical applications, this study recommends a mix design method for cement-modified asphalt emulsion mixes (CAEM) based on selection of optimum cement and emulsion contents using indirect tensile strength and verification of the design through evaluation of the moisture susceptibility and rutting resistance of the CAEM mix. Threshold values of CAEM mix mechanical properties to determine the quality of the design are proposed.     

Study of adhesion characteristics of different bitumen–aggregate combinations using bitumen bond strength test

The resistance of asphalt pavements to traffic loading and environmental deterioration depends on the mechanical coupling of the selected bitumen–aggregate material, bitumen–aggregate interfacial properties, and cohesion of bitumen. Studies have shown that bitumen–aggregate bond strength strongly depends on the composition of the two components, and the extent of exposure to moisture. For satisfactory performance of bituminous pavements, there is a need to choose suitable combinations of bitumen and aggregate materials. This paper evaluates the adhesion of different bitumen–aggregate combinations in dry and wet conditions in the form of pull-off tensile strength using bitumen bond strength (BBS) test. Tests were carried out after conditioning the selected combinations for 24, 48, and 72 h. The results indicated that the bond strength reduces with the passage of time for the samples exposed to moisture while it increases if samples are left in the dry condition. Results show that the strength values are also affected by the aggregates’ nature. Samples containing basic aggregates showed good results in comparison to the acidic aggregates under moisture conditioning. Significance of aggregates type, bitumen type, curing condition, and curing time on pull-off tensile strength of bitumen–aggregate samples was also studied. Curing condition showed maximum significance on bond strength.     

Multiscale modeling of intergranular fracture in aluminum: constitutive relation for interface debonding

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics—finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction–displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum–atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum–atomistic interface, and continues its propagation in the atomistic environment. This study is a step toward relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.     

Micromechanical behaviour of Si-based particulate assemblies: A comparative study using DEM and atomistic simulations

In this paper, we investigate the micromechanical behaviour of Si-based particulate systems subjected to tri-axial compression loading. The investigations are based on three-dimensional discrete element modelling (DEM) and simulations. At first, we compare the variation of mean compressive stress for a silicon assembly subjected to tri-axial compression, predicted at two different scales: at the particulate scale, using the DEM simulation (mono-dispersed particulates) and at the atomistic scale using the molecular dynamics (MD) simulation results for silicon mono-crystal reported by Mylvaganam and Zhang (2003) [K. Mylvaganam, L. Zhang, Key Eng. Mater. 233–236 (2003) 615–620]. Both the simulation methods considered the silicon assembly subjected to an identical (tri-axial) loading condition. We observed a good qualitative agreement between the DEM and MD simulation results for the mean compressive stress when the assembly was subjected to small volumetric strain. However, at large volumetric strain, the mean stress of the silicon assembly predicted from MD simulation did not scale-up with the DEM results. This discrepancy could be due to that MD simulation is only valid for particle contacts, which are independent of one another and does not consider the inherent ‘discrete’ nature of particulates and the induced anisotropy prevailing at particulate scale. The micromechanical behaviour of particulate assemblies strongly depends on the inherent discrete nature of the particles, their single-particle properties and the induced anisotropy during mechanical loading. At the second stage, using DEM, we present the evolution of macroscopic compressive stress and several micromechanical features for four cases of the commonly used Si based poly-dispersed particulate assemblies (Si, SiC,Si₃N₄ and SiO₂) under tri-axial compression loading. We also present the evolution of several other phenomena occurring at particulate scale, such as the energy dissipation characteristics due to sliding contacts and the features of fabric structures developed during mechanical loading. The study shows that the single-particle properties of the Si based assemblies considered here significantly affect the micromechanical behaviour of the assemblies and DEM is a powerful tool to get insights on the internal behaviour of discrete particulates under mechanical loading.     

Using the surface free energy method to evaluate the effects of liquid antistrip additives on moisture sensitivity in hot mix asphalt

The objectives of this research are to evaluate the susceptibility of aggregates and asphalt binder with and without liquid antistrip (LAA) additives to moisture damage based on the properties that affect the adhesion bond between the aggregate and asphalt binder and the cohesion strength of the asphalt binder using the surface free energy (SFE) concept and laboratory testing. The percentage of the aggregate surface area that was exposed to water (P) due to each cycle was used as a screening parameter for evaluating the compatibility of the asphalt binder and aggregates in terms of the resistance to moisture damage. The results show that adding LAA causes the total SFE of the asphalt binder to increase, which results in a decrease in stripping between the aggregate and asphalt binder in the presence of water. Similar results were obtained from a dynamic modulus test. From the data obtained, we conclude that LAA caused a reduction of the magnitude of P that improves its resistance to moisture damage.     

Estimating the moisture damage of asphalt mixture modified with nano zinc oxide

One of the main distresses of hot mix asphalt (HMA) is moisture damage. The most common method for decreasing this type of distress is using antistrip additives. In this study, the effect of nanoparticles was evaluated as an antistrip agent on the moisture damage of HMA. Two types of aggregates were evaluated in this study with different sensitivities against moisture damage (limestone and granite aggregate) and the asphalt binder with 60/70 penetration grade and nano zinc oxide (ZnO) in two different percentages by weight of the asphalt binder. The tests employed to evaluate the effects of modifying asphalt binder by nanomaterials on the moisture damage of asphalt mixture were surface free energy (SFE) and AASHTO T283. The results showed that the ratio of wet/dry values of indirect tensile strength for the mixtures containing nano ZnO for two types of aggregate were higher than the control mixtures. In addition, the results of the SFE method showed that adding nano ZnO increased the total SFE of the asphalt binder, which led to better coating of the aggregate with asphalt binder. Nano ZnO decreased the acid to base ratio of SFE of asphalt binder, while it led to improving adhesion between the asphalt binder and acidic aggregate that are prone to moisture damage.     

Effect of interfacial adhesion and statistical fiber strength on tensile strength of unidirectional glass fiber/epoxy composites. Part. II: comparison with prediction

An analytic model by Curtin and Takeda (Curtin WA, Takeda N. Tensile strength of fiber-reinforced composites: I. Model and effects of local fiber geometry. Journal of Composite Materials 1998;32(22):2042–59; Curtin WA, Takeda N. Tensile strength of fiber-reinforced composites: II. Application to polymer matrix composites. Journal of Composite Materials 1998;32(22):2060–81) is used to predict the ultimate tensile strength (UTS) of unidirectional (UD) glass fiber/epoxy composites with different interfacial adhesion and statistical fiber strength. Data for the fiber strength σ_c at the critical fiber length δ_c for five kinds of treated fibers are used for predicting UTS, which is obtained from both single fiber composite (SFC) and single fiber tension (SFT) tests. σ_c from SFC is attained using the Curtin theory on the fragmentation of SFC, while that from SFT is determined using a linear extrapolation of SFT data. Under good interface adhesion, the predicted UTS values based on the SFC data show the best agreement with measured ones at various fiber volume fractions, but a higher predicted value is obtained if the interface failure is matrix-controlled. For poor interfacial adhesion, the predicted UTS values are rather high compared to experimental ones due to the ineffective stress transfer. The predicted values based on the SFT data are much higher than the measured value for good interfacial adhesion.     

Elastic crack propagation model for crystalline solids using a self-consistent coupled atomistic–continuum framework

Deformation and failure processes of crystalline materials are governed by complex phenomena at multiple scales. It is necessary to couple these scales for physics-based modeling of these phenomena, while overcoming limitations of modeling at individual scales. To address this issue, this paper develops self-consistent elastic constitutive and crack propagation relations of crystalline materials containing atomic scale cracks, from observations made in a concurrent multi-scale simulation system coupling atomistic and continuum domain models. The concurrent multi-scale model incorporates a finite temperature atomistic region containing the crack, a continuum region represented by a self-consistent crystal elasticity constitutive model, and a handshaking interphase region. Atomistic modeling is done by the molecular dynamics code LAMMPS, while continuum modeling is conducted by the finite element method. For single crystal nickel a nonlinear and nonlocal crystal elasticity constitutive relation is derived, consistent with the atomic potential function. An efficient, staggered solution scheme with parallel implementation is designed for the coupled problem. The atomistic–continuum coupling is achieved by enforcing geometric compatibility and force equilibrium in the interphase region. Quantitative analyses of the crack propagation process focuses on size dependence, strain energy release rate, crack propagation rate and degradation of the local stiffness. The self-consistent constitutive and crack propagation relations, derived from the concurrent model simulation results are validated by comparing results from the concurrent and full FE models. Excellent accuracy and enhanced efficiency are observed in comparison with pure MD and concurrent model results.     

Adhesion of glassy arsenic sulfide to quartz glass

Adhesion between As₂S₃ glass and quartz glass has been studied by a uniform pull-off method. The pull-off stress for the adhesion of glassy As₂S₃ to quartz glass has been determined as a function of temperature in the temperature range 110–190°C. The results demonstrate that, in the case of As₂S₃ glass, the adhesion strength increases exponentially with increasing test temperature and exceeds 2500 kPa at the glass transition temperature. We have studied how the adhesion strength is influenced by the contact temperature and time, tension test temperature, and quartz glass surface roughness.     

Effect of moisture absorption on the mechanical behavior of carbon fiber/epoxy matrix composites

A carbon fiber/epoxy unidirectional laminated composite was exposed to a humid environment and the effect of moisture absorption on the mechanical properties and failure modes was investigated. The composites were exposed to three humidity conditions, namely, 25, 55, and 95 % at a constant temperature of 25 °C. The carbon fiber–epoxy laminated composites for two different carbon fiber surface treatments were used. The results showed that the mechanical properties differ considerably for each fiber surface treatment. The application of a coupling agent enhanced the fiber-matrix adhesion and reduced dependence of the properties on humidity. The damage mechanism observed at micromechanical level was correlated to acoustic emission signals from both laminated composites. The untreated carbon fiber failure mode was attributed to fiber-matrix interfacial failure and for the silane-treated carbon fiber reinforced epoxy laminate attributed to matrix yielding followed by fiber failure with no signs of fiber-matrix interface failure for moisture contents up to 1.89 %.     

Study of the interface behaviour between MABS/TPU bi-layer structures obtained through over moulding

The strength of adhesion between two over-moulded polymers, methylmethacrylate–butadiene–styrene copolymer (MABS) and thermoplastic polyurethane (TPU) that constitute a bi-component laminar system has been the subject of study. Results showed that at the bi-layer interface the adhesive fracture toughness increases as temperature and surface roughness are increased. Roughness has been demonstrated to be the most important parameter defining adhesion strength and failure. With the increase of roughness the failure was observed to change from adhesive towards cohesive type. An increase in either the temperature or the pressure applied to the samples caused a rise in adhesion energy. However, pressure seemed to have a minor effect in comparison to temperature. Significant increments in adhesion were obtained after applying the corona discharge treatment (CDT) to the attaching surfaces resulting in adhesion strengths almost double those of non-treated systems.     

A simple dynamical scale‐coupling method for concurrent simulation of hybridized atomistic/coarse‐grained‐particle system

We propose a simple method for dynamical coupling of two sub‐systems with different characteristic scales described with different theoretical models, such as the fine‐scale sub‐system with the atomistic model (AM) such as the empirical inter‐atomic potential and the coarse‐scale sub‐system with the coarse‐grained particle (CGP) method, in a concurrent hybrid simulation scheme. Naive coupling of the different‐scale sub‐systems results in reflection of high wavenumber waves at the interface because of the differences in the phonon Brillouin‐zone and in the dispersion relation. To solve the problem, the present scale‐coupling method introduces (virtual) extra atoms and particles for the AM and the CGP sub‐systems, respectively, beyond the atom–particle interface, and uses the extra atoms and the particles to mutually transfer information of the waves between the two sub‐systems and to suppress the artificial reflection of the incident wave in the whole wavenumber range. As the algorithm in the present scale‐coupling method is local in time and space, it is applicable to hybrid systems with any interface shape at low computation and memory requirement. Accuracy of the present scale‐coupling method is compared with that of the existing methods for a simple model system. The hybrid AM‐CGP simulation of indentation of a graphene nano‐drum using the present scale‐coupling method is performed to demonstrate its accuracy and usefulness through its comparison with the fully atomistic results. Copyright © 2010 John Wiley & Sons, Ltd.     

Flaw insensitive fracture in nanocrystalline graphene

We show from a series of molecular dynamics simulations that the tensile fracture behavior of a nanocrystalline graphene (nc-graphene) nanostrip can become insensitive to a pre-existing flaw (e.g., a hole or a notch) below a critical length scale in the sense that there exists no stress concentration near the flaw, the ultimate failure does not necessarily initiate at the flaw, and the normalized strength of the strip is independent of the size of the flaw. This study is a first direct atomistic simulation of flaw insensitive fracture in high-strength nanoscale materials and provides significant insights into the deformation and failure mechanisms of nc-graphene.     

Failure mechanism analysis of asphalt–aggregate systems subjected to direct shear loading

In order to investigate the mechanical behavior of asphalt–aggregate systems subjected to direct shear loading and reveal the shear failure mechanism, four groups of direct shear tests were conducted on composite specimens under different experimental conditions with a self-manufactured direct shear test apparatus at 25 °C. Comparative studies were conducted to evaluate the effects of stone surface treatment, asphalt film thickness and loading rate on the shear mechanical behavior of asphalt–aggregate specimens. Results showed that two kinds of the complete stress–displacement curves, including the general single-peak curve and the first-known double-peak curve, were clearly observed for each condition. In addition, the internal failure mechanisms were analyzed based on qualitative and quantitative methods. It can be concluded that the potential failure modes of the direct shear test include adhesive failure at the asphalt–aggregate interface and cohesive failure within the asphalt film. The research results enhance understanding of the shear mechanical behavior and failure mechanism of asphalt mixture, and also provide a reference for the interfacial failure.     

A domain-reduction approach to bridging-scale simulation of one-dimensional nanostructures

We present a domain-reduction approach for the simulation of one-dimensional nanocrystalline structures. In this approach, the domain of interest is partitioned into coarse and fine scale regions and the coupling between the two is implemented through a bridging-scale interfacial boundary condition. The atomistic simulation is used in the fine scale region, while the discrete Fourier transform is applied to the coarse scale region to yield a compact Green’s function formulation that represents the effects of the coarse scale domain upon the fine/coarse scale interface. This approach facilitates the simulations for the fine scale, without the requirement to simulate the entire coarse scale domain. After the illustration in a simple 1D problem and comparison with analytical solutions, the proposed method is then implemented for carbon nanotube structures. The robustness of the proposed multiscale method is demonstrated after comparison and verification of our results with benchmark results from fully atomistic simulations.