Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious Materials

Wang, Xianfeng; Xie, Wei; Li, Long-yuan; Zhu, Ji-Hua; Xing, Feng

doi:10.3390/polym14030611

Cited by 11 publications

(6 citation statements)

References 45 publications

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“…In this study, we modeled a notched silica/injected PMMA interface system with MD to investigate the performance of concrete reparation via PMMA injection. Injection simulation results indicate that the notch filling ratio increases with injection pressure (100 MPa-500 MPa) and temperature (200 K-400 K) and decreases with the chain length (4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16). During the MD interface sliding tests, the shear stress increased monotonically with strain until the curves exhibited a pseudo-plateau at the onset of damage.…”

Section: Discussionmentioning

confidence: 98%

“…The stoichiometric mixing ratio of methyl methacrylate and cumene hydroperoxide was 35:1, with a low initial density of 0.5 g/cm3. Molecular Dynamics (MD) models have shed light on the mechanical behavior of numerous polymers and composite materials used to solve multi-physics problems [7][8][9][10][11][12][13][14]. The tensile deformation of bitumen-aggregate and polymer-mineral interfaces was recently investigated through molecular simulations [15][16][17][18].…”

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confidence: 99%

“…The relation between the molecular chain length and the mold cavity geometry was investigated in [30][31][32][33][34], to optimize pattern transfer. Inspired by these previous studies, we compare smooth and rough PMMA/silica interfaces, in which rough interfaces contain a notch of the order of 25 nano-meters in width and Molecular Dynamics (MD) models have shed light on the mechanical behavior of numerous polymers and composite materials used to solve multi-physics problems [7][8][9][10][11][12][13][14]. The tensile deformation of bitumen/aggregate and polymer/mineral interfaces was recently investigated through molecular simulations [15][16][17][18].…”

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Molecular Dynamics Analysis of Silica/PMMA Interface Shear Behavior

Stewart

Arson

2022

Polymers

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The mechanical properties of cementitious materials injected by epoxy have seldom been modeled quantitatively, and the atomic origin of the shear strength of polymer/concrete interfaces is still unknown. To understand the main parameters that affect crack filling and interface strength in mode II, we simulated polymethylmethacrylate (PMMA) injection and PMMA/silica interface shear deformation with Molecular Dynamics (MD). Injection simulation results indicate that the notch filling ratio increases with injection pressure (100 MPa–500 MPa) and temperature (200 K–400 K) and decreases with the chain length (4–16). Interface shear strength increases with the strain rate (1×108 s−1–1×109 s−1). Smooth interfaces have lower shear strengths than polymer alone, and under similar injection conditions, rough interfaces tend to be stronger than smooth ones. The shear strength of rough interfaces increases with the filling ratio and the length of the polymer chains; it is not significantly affected by temperatures under 400 K, but it drops dramatically when the temperature reaches 400 K, which corresponds to the PMMA melting temperature for the range of pressures tested. For the same injection work input, a higher interface shear strength can be achieved with the entanglement of long molecule chains rather than with asperity filling by short molecule chains. Overall, the mechanical work needed to break silica/PMMA interfaces in mode II is mainly contributed by van der Waals forces, but it is noted that interlocking forces play a critical role in interfaces created with long polymer chains, in which less non-bond energy is required to reach failure in comparison to an interface with the same shear strength created with shorter polymer chains. In general, rough interfaces with low filling ratios and long polymer chains perform better than rough interfaces with high filling ratios and short polymer chains, indicating that for the same injection work input, it is more efficient to use polymers with high polymerization.

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Section: Discussionmentioning

confidence: 98%

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confidence: 99%

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Molecular Dynamics Analysis of Silica/PMMA Interface Shear Behavior

Stewart

Arson

2022

Polymers

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“…The findings should be interpreted with caution until further empirical validation is conducted. However, the parameter combinations used in the analyses presented here correspond to the cases most often encountered in actual QTL studies [ 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 ]. In simulation studies, the number of lines analyzed is most often assumed to be as high as 500 or 2000 [ 45 , 46 ].…”

Section: Discussionmentioning

confidence: 99%

A Comparison of Methods to Estimate Additive–by–Additive–by–Additive of QTL×QTL×QTL Interaction Effects by Monte Carlo Simulation Studies

Cyplik

Bocianowski

2023

IJMS

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The goal of the breeding process is to obtain new genotypes with traits improved over the parental forms. Parameters related to the additive effect of genes as well as their interactions (such as epistasis of gene–by–gene interaction effect and additive–by–additive–by–additive of gene–by–gene–by–gene interaction effect) can influence decisions on the suitability of breeding material for this purpose. Understanding the genetic architecture of complex traits is a major challenge in the post-genomic era, especially for quantitative trait locus (QTL) effects, QTL–by–QTL interactions and QTL–by–QTL–by–QTL interactions. With regards to the comparing methods for estimating additive–by–additive–by–additive of QTL×QTL×QTL interaction effects by Monte Carlo simulation studies, there are no publications in the open literature. The parameter combinations assumed in the presented simulation studies represented 84 different experimental situations. The use of weighted regression may be the preferred method for estimating additive–by–additive–by–additive of QTL–QTL–QTL triples interaction effects, as it provides results closer to the true values of total additive–by–additive–by–additive interaction effects than using unweighted regression. This is also indicated by the obtained values of the determination coefficients of the proposed models.

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“…21 For example, researchers conducted MD simulations for clarifying the mechanical and interfacial properties of microencapsulated-based self-healing composites under uniaxial stretching. 22 In addition, by means of MD simulations, the osmotic pressure and swelling behaviour of ionic microcapsules have been elucidated. 23 It is worth pointing out that, besides MD simulations, some mesoscale simulation methods (such as Monte Carlo and dissipative particle dynamics) also provide valuable insights into the swelling behaviours of the polymer matrix.…”

Section: Introductionmentioning

confidence: 99%