Molecular Dynamics Simulation for Evaluating Fracture Entropy of a Polymer Material under Various Combined Stress States
TL;DR: In this article, the stress-state dependence of fracture entropy for a polyamide 6 material is investigated through molecular dynamics simulations, and the relationship between material damage, which is correlated with void size, and entropy value is revealed.
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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TL;DR: In this paper , the authors quantitatively compared entropy generation from a mechanical and thermal perspective via molecular dynamic simulations and experimental measurements of the polyamide 6 (PA6) material with thermal properties using differential scanning calorimetry (DSC).
Abstract: Entropy generation from a mechanical and thermal perspective are quantitatively compared via molecular dynamic (MD) simulations and mechanical and thermal experiments. The entropy generation values regarding mechanical tensile loading—which causes invisible damage—of the Polyamide 6 (PA6) material are discussed in this study. The entropy values measured mechanically and thermally in the MD simulation were similar. To verify this consistency, mechanical and thermal experiments for measuring entropy generation were conducted. The experimentally obtained mechanical entropy was slightly less than that calculated by MD simulation. The thermal capacity is estimated based on the specific heat capacity measured by differential scanning calorimetry (DSC), applying the assumed extrapolation methods. The estimated entropy generation was higher than the aforementioned values. There is a possibility that the entropy-estimating method used in this study was inappropriate, resulting in overestimations. In any case, it is verified that entropy increases with mechanical loading and material invisible damage can be qualitatively detected via thermal property measurements.
10 citations
TL;DR: In this paper , a model for simulating strength and fracture energy reductions based on the stress and strain histories of a carbon-fiber-reinforced plastic (CFRP) ply is developed, thus allowing to comprehensively simulate the versatile failures including fatigue failure for CFRPs.
6 citations
TL;DR: In this article , the authors investigated the atomistic-scale mechanisms affecting the interfacial stability of a thermoplastic polymer/graphene oxide interface using molecular dynamics simulations and found that these orders of stability are governed by a balance between the following two factors resulting from electrostatic interactions: (1) atoms with a strong charge bias attract each other, thereby stabilizing the interface; (2) the excluded-volume effect of the functional groups on graphene oxide destabilizes the interface by preventing π-π stacking of aromatic rings.
Abstract: In this study, the atomistic-scale mechanisms affecting the interfacial stability of a thermoplastic polymer/graphene oxide interface are investigated using molecular dynamics simulations. Different combinations of thermoplastic polymers (polyethersulfone (PES) and polyetherimide (PEI)) and graphene oxides modified with –O–, –OH, and –COOH are prepared. PES is found to be more strongly stabilized with modified/functionalized graphene oxide in the order of –COOH, –OH, –O–, which is opposite to the stability order of PEI. Our results suggest that these orders of stability are governed by a balance between the following two factors resulting from electrostatic interactions: (1) atoms with a strong charge bias attract each other, thereby stabilizing the interface; (2) the excluded-volume effect of the functional groups on graphene oxide destabilizes the interface by preventing π-π stacking of aromatic rings.
5 citations
TL;DR: In this article , the authors investigated the time evolution of microscopic damage in polyetheretherketone (PEEK) polymers under cyclic loading conditions and found that the degree of disentanglement of polymers and the volume fraction of voids increase with cyclic load, which may lead to entropy generation.
Abstract: Full-atomic molecular dynamics simulations were conducted to investigate the time evolution of microscopic damage in polyetheretherketone (PEEK) polymers under cyclic loading conditions. Three characteristics were used to quantify microscopic damage: entropy, distribution of the end-to-end distance of polymers, and the volume fraction of voids. Our results show that the degree of disentanglement of polymers and the volume fraction of voids increase with cyclic loading, which may lead to entropy generation. Uniaxial tensile strength simulations of the polymer system before and after cyclic loading were performed. The tensile strength after cyclic loading was lower than that before loading. Furthermore, two systems with the same entropy and different loading histories showed almost the same strength. These results imply that entropy generation is expressed as the total microscopic damage and can potentially be employed for effective evaluation of the degradation of material characteristics.
2 citations
TL;DR: In this paper , an entropy-based failure criterion is proposed to predict the long-term lifetime of CFRP cross-ply laminate under cyclic loadings, which can account for the effect of load frequency on transverse crack growth rate.
Abstract: The transverse cracking behavior of a carbon-fiber-reinforced plastic (CFRP) cross-ply laminate is investigated using a fatigue test and an entropy-based failure criterion in this study. The results of fatigue experiments show that the crack accumulation behavior depends on the cyclic number level and frequency, in which two obvious transverse cracks are observed after 104 cyclic loads and 37 transverse cracks occur after 105 cycles. The final numbers of transverse cracks decrease from 29 to 11 when the load frequency increases from 5 Hz to 10 Hz. An entropy-based failure criterion is proposed to predict the long-term lifetime of laminates under cyclic loadings. The transverse strength of 90° ply is approximated by the Weibull distribution for a realistic simulation. Progressive damage and transverse cracking behavior in CFRP ply can be reproduced due to entropy generation and strength degradation. The effects of stress level and load frequency on the transverse cracking behavior are investigated. It is discovered that, at the edge, the stress σ22 + σ33 that is a dominant factor for matrix tensile failure mode is greater than the interior at the first cycle load, and as stress levels rise, a transverse initial crack forms sooner. However, the initial transverse crack initiation is delayed as load frequencies increase. In addition, transverse crack density increases quickly after initial crack formation and then increases slowly with the number of load cycles. The proposed method’s results agree well with those of the existing experimental method qualitatively. In addition, the proposed entropy-based failure criterion can account for the effect of load frequency on transverse crack growth rate, which cannot be addressed by the well-known Paris law.
1 citations
References
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TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
46,130 citations
TL;DR: It is demonstrated that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N), which is comparable to that of a simple truncation method of 10 A or less.
Abstract: The previously developed particle mesh Ewald method is reformulated in terms of efficient B‐spline interpolation of the structure factors This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1 Furthermore, efficient calculation of the virial tensor follows Use of B‐splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N) For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 A or less
17,897 citations
TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
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.
13,937 citations
TL;DR: 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.
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.
12,699 citations
TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
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...
12,024 citations