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Open accessJournal ArticleDOI: 10.1080/09243046.2020.1791305

Evaluation of interface properties of carbon fiber/resin using the full atomistic model considering the electric charge state

04 Mar 2021-Advanced Composite Materials (Taylor & Francis)-Vol. 30, Iss: 2, pp 1-12
Abstract: Evaluation of interface strength is important in composite material design such as carbon fiber reinforced plastic. Molecular simulation, which considers aspects such as chemical structure, can be ...

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Topics: Fibre-reinforced plastic (52%)
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6 results found


Journal ArticleDOI: 10.1080/09243046.2020.1802805
Abstract: Recently, carbon fiber reinforced thermoplastics (CFRTP) have been widely used for various applications instead of carbon fiber reinforced thermosetting plastics (CFRP). Some matrix resins of CFRTP...

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4 Citations


Open accessJournal ArticleDOI: 10.1016/J.JCOMC.2020.100041
01 Oct 2020-
Abstract: This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result.

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Topics: Ultimate tensile strength (66%), Strain rate (55%)

4 Citations


Open accessJournal ArticleDOI: 10.1039/D1NA00294E
12 Oct 2021-
Abstract: Carbon fiber reinforced epoxy (CFRE) laminates have become a significant component in aircraft industries over the years due to their superior mechanical and highly tunable properties. However, the interfacial area between the fibers and the matrix continues to pose a significant challenge in debonding and delamination, leading to significant failures in such components. Therefore, since the advent of such laminated structures, researchers have worked on several interfacial modifications to better the mechanical properties and enhance such laminated systems' service life. These methods have primarily consisted of fiber sizing or matrix modifications, while effective fiber surface treatment has utilized the concept of surface energy to form an effective matrix locking mechanism. In recent times, with the advent of self-healing technology, research is being directed towards novel methods of self-healing interfacial modifications, which is a promising arena. In this review, we have provided comprehensive insight into the significance, historical advances, and latest developments of the interface of CFRE laminates. We have analysed the significant research work undertaken in recent years, which has shown a considerable shift in engineering the interface for mechanical property enhancement. Keeping in view the latest developments in self-healing technology, we have discussed reversible interfacial modifications and their impact on future improvements to service life.

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Open accessJournal ArticleDOI: 10.3390/MA14081884
10 Apr 2021-Materials
Abstract: Herein, the stress-state dependence of fracture entropy for a polyamide 6 material is investigated through molecular dynamics simulations. Although previous research suggests that a constant entropy increase can be universally applied for the definition of material fracture, the dependence of stress triaxiality has not yet been discussed. In this study, entropy values are evaluated by molecular dynamics simulations with varied combined stress states. The calculation is implemented using the 570,000 all-atom model. Similar entropy values are obtained independently of stress triaxiality. This study also reveals the relationship between material damage, which is correlated with void size, and the entropy value.

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Journal ArticleDOI: 10.1080/09243046.2021.1893887
Abstract: In carbon fiber-reinforced plastic (CFRP) adhesive joints, poor adhesion because of weak bonds may occur due to contamination at the bond line. We reproduced weak bonds by using a molecular dynamic...

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Topics: Adhesive (51%)

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48 results found


Journal ArticleDOI: 10.1063/1.328693
Abstract: A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this formulation the MD cell shape and size can change according to dynamical equations given by this Lagrangian. This new MD technique is well suited to the study of structural transformations in solids under external stress and at finite temperature. As an example of the use of this technique we show how a single crystal of Ni behaves under uniform uniaxial compressive and tensile loads. This work confirms some of the results of static (i.e., zero temperature) calculations reported in the literature. We also show that some results regarding the stress‐strain relation obtained by static calculations are invalid at finite temperature. We find that, under compressive loading, our model of Ni shows a bifurcation in its stress‐strain relation; this bifurcation provides a link in configuration space between cubic and hexagonal close packing. It is suggested that such a transformation could perhaps be observed experimentally under extreme conditions of shock.

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10,963 Citations


Journal ArticleDOI: 10.1021/JA9621760
Abstract: The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER all-atom force field. The torsional parameters were determined by fitting to rotational energy profiles obtained from ab initio molecular orbital calculations at the RHF/6-31G*//RHF/6-31G* level for more than 50 organic molecules and ions. The quality of the fits was high with average errors for conformational energies of less than 0.2 kcal/mol. The force-field results for molecular structures are also demonstrated to closely match the ab initio predictions. The nonbonded parameters were developed in conjunction with Monte Carlo statistical mechanics simulations by computing thermodynamic and structural properties for 34 pure organic liquids including alkanes, alkenes, alcohols, ethers, acetals, thiols, sulfides, disulfides, a...

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Topics: Ab initio (56%), Free energy perturbation (52%), Molecular orbital (50%)

10,389 Citations


Abstract: In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of the constraints, thereby eliminating drift. Although the derivation of the algorithm is presented in terms of matrices, no matrix matrix multiplications are needed and only the nonzero matrix elements have to be stored, making the method useful for very large molecules. At the same accuracy, the LINCS algorithm is three to four times faster than the SHAKE algorithm. Parallelization of the algorithm is straightforward. (C) 1997 John Wiley & Sons, Inc.

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10,230 Citations


Journal ArticleDOI: 10.1016/0010-4655(95)00042-E
Abstract: A parallel message-passing implementation of a molecular dynamics (MD) program that is useful for bio(macro)molecules in aqueous environment is described. The software has been developed for a custom-designed 32-processor ring GROMACS (GROningen MAchine for Chemical Simulation) with communication to and from left and right neighbours, but can run on any parallel system onto which a a ring of processors can be mapped and which supports PVM-like block send and receive calls. The GROMACS software consists of a preprocessor, a parallel MD and energy minimization program that can use an arbitrary number of processors (including one), an optional monitor, and several analysis tools. The programs are written in ANSI C and available by ftp (information: gromacs@chem.rug.nl). The functionality is based on the GROMOS (GROningen MOlecular Simulation) package (van Gunsteren and Berendsen, 1987; BIOMOS B.V., Nijenborgh 4, 9747 AG Groningen). Conversion programs between GROMOS and GROMACS formats are included. The MD program can handle rectangular periodic boundary conditions with temperature and pressure scaling. The interactions that can be handled without modification are variable non-bonded pair interactions with Coulomb and Lennard-Jones or Buckingham potentials, using a twin-range cut-off based on charge groups, and fixed bonded interactions of either harmonic or constraint type for bonds and bond angles and either periodic or cosine power series interactions for dihedral angles. Special forces can be added to groups of particles (for non-equilibrium dynamics or for position restraining) or between particles (for distance restraints). The parallelism is based on particle decomposition. Interprocessor communication is largely limited to position and force distribution over the ring once per time step.

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Topics: Force field (chemistry) (50%)

7,045 Citations


Journal ArticleDOI: 10.1063/1.449071
Abstract: We derive equilibrium fluctuation expressions for the linear response of many body systems thermostated by the Nose–Hoover thermostat. We show that in the thermodynamic limit this response is the same as that of the corresponding Gaussian isothermal system. Numerical comparisons for shear flow show however that the Gaussian methods provide a significantly more efficient means of calculating the shear viscosity coefficient.

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Topics: Nosé–Hoover thermostat (61%), Thermostat (53%), Shear flow (52%) ... show more

1,338 Citations