Primary Radiation Defect Production in Polyethylene and Cellulose

Polvi, Jussi; Luukkonen, Petri; Nordlund, K.; Järvi, Tommi T.; Kemper, Travis; Sinnott, Susan B.

doi:10.1021/jp309979p

Cited by 21 publications

(19 citation statements)

References 31 publications

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“…This supports the conclusion that preexisting damage is important for cross-linking and agrees well with our earlier results reported in Ref. 24, where single impact simulations with recoil energies up to 100 eV produced very little or no cross-links.…”

Section: B Cumulative Bombardmentsupporting

confidence: 93%

“…The simulation time was chosen based on our previous study, 24 where we found that the radical formation occurs during the first 1 ps after the recoil and most of the recombination during the next 3 ps, even with recoil energies as high as 100 eV. Damage affecting only H atoms was ignored, since it would be invisible in experiments such as TEM imaging.…”

Section: Methodsmentioning

confidence: 99%

“…Some recent experimental studies on the irradiation of cellulose are available 10,15,28,31 but until recently there were none where MD-simulations would have been utilized. In a recent article by us, 24 the formation of radiation defects in highdensity polyethylene and cellulose was studied using MD simulations. In this work, we expand and improve the previous analysis for cellulose and study the threshold energy for damage production in more detail.…”

Section: Low-energy Irradiation Effects In Cellulosementioning

confidence: 99%

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Low-energy irradiation effects in cellulose

Polvi

Nordlund

2014

Journal of Applied Physics

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Using molecular dynamics simulations, we determined the threshold energy for creating defects as a function of the incident angle for all carbon and oxygen atoms in the cellulose monomer. Our analysis shows that the damage threshold energy is strongly dependent on the initial recoil direction and on average slightly higher for oxygen atoms than for carbon atoms in cellulose chain. We also performed cumulative bombardment simulations mimicking low-energy electron irradiation (such as TEM imaging) on cellulose. Analyzing the results, we found that formation of free molecules and broken glucose rings were the most common forms of damage, whereas cross-linking and chain scission were less common. Pre-existing damage was found to increase the probability of cross-linking.

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Section: B Cumulative Bombardmentsupporting

confidence: 93%

Section: Methodsmentioning

confidence: 99%

Section: Low-energy Irradiation Effects In Cellulosementioning

confidence: 99%

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Low-energy irradiation effects in cellulose

Polvi

Nordlund

2014

Journal of Applied Physics

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“…This includes studies on the crystal structure of cellulose microfibrils (Matthews et al 2006;Wada et al 2011;Oehme et al 2015bOehme et al , 2018, and, as mentioned before, various aspects of the microfibril twist (Yui et al 2006;Matthews et al 2006;Yui and Hayashi 2007;Paavilainen et al 2011;Hadden et al 2013;Bu et al 2015;Conley et al 2016;Kannam et al 2017). Other studies have looked at the interactions of microfibrils with water (Yui et al 2006;Bergenstråhle et al 2008;Maurer et al 2013;Kulasinski et al 2015Kulasinski et al , 2017Lindh et al 2016;O'Neill et al 2017), their response to elevated temperatures (Matthews et al 2011(Matthews et al , 2012bZhang et al 2011); their mechanical properties (Paavilainen et al 2012;Saitoh et al 2013;Molnár et al 2018), aggregation and disintegration (Oehme et al 2015a;Paajanen et al 2016;Silveira et al 2016), chemical modification (Wada et al 2011;Paajanen et al 2016), enzymatic degradation (Beckham et al 2011;Orłowski et al 2015), and dissolution in ionic liquids (Gross et al 2011;Uto et al 2018); the pyrolytic degradation of cellulose (Zheng et al 2016;Paajanen and Vaari 2017); and radiation-induced defects (Polvi et al 2012;…”

Section: Computationalmentioning

confidence: 99%

Chirality and bound water in the hierarchical cellulose structure

et al. 2019

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The origins of the unique properties of natural fibres have remained largely unresolved because of the complex interrelations between structural hierarchy, chirality and bound water. In this paper, analysis of the melting endotherms for bleached hardwood pulps indicates that the amount of nonfreezing bound water (0.21 g/g) is roughly half of the amount of freezing bound water (0.42 g/g). We link this result to the two smallest constitutive units, microfibrils and their bundles, using molecular dynamics simulations at both hierarchical levels. The molecular water layers found in the simulations correspond quite accurately to the measured amount of non-freezing and freezing bound water. Disorder that results from the microfibril twist and amphiphilicity prevents co-crystallisation, leaving routes for water molecules to diffuse inside the microfibril bundle. Moreover, the simulations predict correctly the magnitude of the right-handed twist at different hierarchical levels. Significant changes in hydroxymethyl group conformations are seen during twisting that compare well with existing experimental data. Our findings go beyond earlier modelling studies in predicting the twist and structure of the microfibril bundle.

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“…38 Several of these processes were reported bombarded polyethylene. 45 Examining of the total number of broken bonds (if divided by two gives the number of fragments) in the different CNT/PE systems can assist in explaining the shape of the potential energy curve. Figure 10 reveals that a substantial number of fragments (mainly within the polyethylene) have been generated during the first 25 ps.…”

Section: Plotted Inmentioning

confidence: 66%

Effect of the Chirality on the Radiation Induced Damage of Carbon Nanotubes/Polyethylene Composites: A Molecular Dynamics Approach

Al-Haik¹,

Pham²,

Skandani³

et al. 2015

j comput theor nanosci

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The potential use of carbon nanotubes based composites as structural materials in hazardous radiation environments calls for investigating their radiation damage resistance. In this study molecular dynamics simulations were utilized to elucidate the keV protons-induced processes in composites comprising carbon nanotubes and polyethylene chains. In particular, the investigation is focused on revealing the effect of the carbon nanotubes chiralities on the composite radiation damage tolerance and the composite's surviving stiffness. Radiation was emulated by adding an explicit energy term to that calculated via a force field which drove the systems away from thermodynamics equilibrium. It was observed that the damage accumulates rapidly during the early stages of the simulation and it consisted mostly of polyethylene chain scissoring and generation of small hydrocarbon radicals. Evident by the number of defragmentation and the endured elastic stiffness, composites incorporating carbon nanotubes with zigzag or armchair structure were found to be more resistant to radiation damage than those utilizing nanotubes with intermediate chiralities.

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Primary Radiation Defect Production in Polyethylene and Cellulose

Cited by 21 publications

References 31 publications

Low-energy irradiation effects in cellulose

Low-energy irradiation effects in cellulose

Chirality and bound water in the hierarchical cellulose structure

Effect of the Chirality on the Radiation Induced Damage of Carbon Nanotubes/Polyethylene Composites: A Molecular Dynamics Approach

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