Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study

Soni, Nipun J.; Lin, Po‐Han; Khare, Rajesh

doi:10.1016/j.polymer.2011.12.051

Cited by 84 publications

(78 citation statements)

References 38 publications

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“…The simulated glass transition temperatures of pDCPD-3 and pDCPD-6 are 448 ± 5 K and 462 ± 3 K, respectively. The similarity of these two values is reasonable given that the molecular weight between cross-links is not that different; in a previous simulation study of epoxy thermosets, doubling M C resulted in only a modest change in T g [37]. Interestingly, no inflection point is evident for pDCPD-1, indicating that no glass transition occurred on the timescale of these simulations, even at very high temperatures.…”

Section: Volumetric and Thermal Properties Of Pdcpd Networksupporting

confidence: 76%

“…In the rubbery region, increasing M C (i.e., going from pDCPD-1 to pDCPD-3 to pDCPD-6) increases both the specific volume and the CVTE (Figure 2), which is a typical trend with M C [2,21,37]. In the glassy region, CVTE is not strongly affected by M C , because at low temperature chain entropy is dominated by intermolecular interactions, which are largely independent of chain connectivity.…”

Section: Volumetric and Thermal Properties Of Pdcpd Networkmentioning

confidence: 95%

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A molecular simulation study of the glass transition of cross-linked poly(dicyclopentadiene) networks

Elder¹,

Andzelm²,

Sirk³

2015

Chemical Physics Letters

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a b s t r a c tCross-linked polymer networks are widely used as structural and protective materials, which require strength and toughness. Experiments have shown that cross-linked poly(dicyclopentadiene) (pDCPD) networks provide similar strength but superior fracture toughness relative to commonly-used network chemistries like epoxy. To better understand pDCPD, we use atomistic molecular dynamics to study the properties of pDCPD networks across the glass transition as a function of molecular weight between crosslinks. Moreover, we identify molecular mechanisms that potentially control mechanical and transport properties. The alpha-relaxation (the glass transition) is linked to intra-chain motions and large-scale segmental motions, while sub-T g relaxations are linked with more localized motions.

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Section: Volumetric and Thermal Properties Of Pdcpd Networksupporting

confidence: 76%

Section: Volumetric and Thermal Properties Of Pdcpd Networkmentioning

confidence: 95%

A molecular simulation study of the glass transition of cross-linked poly(dicyclopentadiene) networks

Elder¹,

Andzelm²,

Sirk³

2015

Chemical Physics Letters

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“…A C C E P T E D ACCEPTED MANUSCRIPT 15 The molecular structure configuration coming from the protocol explained in section 1 is considered to compute the mechanical properties. The system is first undergone an NPT-MD equilibration until the thermodynamics variable states fluctuate about a constant value.…”

Section: A N U S C R I P Tmentioning

confidence: 99%

“…Their results suggest the importance of each parameter for the calculation of the material properties. Soni et al [15] studied the effect of the chain length of hardeners on the thermal properties of the epoxy materials. Their molecular structure included 150 epoxy resins and 75 hardeners.…”

Section: Introductionmentioning

confidence: 99%

A study of thermo-mechanical properties of the cross-linked epoxy: An atomistic simulation

Masoumi

Arab

Valipour

2015

Polymer

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“…In the past few decades, MD has become popular in the aerospace community for its ability to model the complicated and heterogeneous structure of thermoset polymers used in composites. [10][11][12][13][14][15][16][17][18] While a complete review of MD is far beyond our scope, it is important to note that this technique is typically limited to modeling O(10 4 )…”

mentioning

confidence: 99%

The role of data analysis in uncertainty quantification: case studies for materials modeling

Patrone

Kearsley

Dienstfrey

2018

2018 AIAA Non-Deterministic Approaches Conference

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In computational materials science, mechanical properties are typically extracted from simulations by means of analysis routines that seek to mimic their experimental counterparts. However, simulated data often exhibit uncertainties that can propagate into final predictions in unexpected ways.Thus, modelers require data analysis tools that (i) address the problems posed by simulated data, and (ii) facilitate uncertainty quantification. In this manuscript, we discuss three case studies in materials modeling where careful data analysis can be leveraged to address specific instances of these issues. As a unifying theme, we highlight the idea that attention to physical and mathematical constraints surrounding the generation of computational data can significantly enhance its analysis. I ncreasingly, the computational materials science community is embracing uncertainty quantification (UQ) as a necessary component of any modeling workflow that aims to provide actionable information for industry.1-4 In many instances, this change has been driven by the observation that computational predictions, while less expensive than their experimental counterparts, are affected by uncertainties not typically encountered in laboratory settings. As a result, there has been significant work focused on identifying and quantifying uncertainties associated with simulation tools per se. 5-7 Despite this, however, much less effort has been devoted to understanding the impact of these uncertainties on subsequent analyses and usage models. Critically, such issues must be addressed if the benefits of computational approaches are to be fully realized. Within this greater context, data analysis remains a fundamental and sometimes overlooked task that can contribute to uncertainties in ways that are difficult to quantify, if

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Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study

Cited by 84 publications

References 38 publications

A molecular simulation study of the glass transition of cross-linked poly(dicyclopentadiene) networks

A molecular simulation study of the glass transition of cross-linked poly(dicyclopentadiene) networks

A study of thermo-mechanical properties of the cross-linked epoxy: An atomistic simulation

The role of data analysis in uncertainty quantification: case studies for materials modeling

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