scholarly journals Correction: Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Soft Matter ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Secondary Interactions

Correction for ‘Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations’ by Rishabh D. Guha et al., Soft Matter, 2021, 17, 2942–2956, DOI: 10.1039/D0SM02009E.

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

σ-Silane Ruthenium Complexes: The Crucial Role of Secondary Interactions

2006 ◽  
Vol 2006 (11) ◽  
pp. 2115-2127 ◽  
Author(s):  
Sébastien Lachaize ◽  
Sylviane Sabo-Etienne
Keyword(s):  
Crucial Role ◽  
Ruthenium Complexes ◽  
Secondary Interactions

The Role of Secondary Interactions in Selective Electrostatic Multilayer Deposition

Langmuir ◽  
2000 ◽  
Vol 16 (26) ◽  
pp. 10206-10214 ◽  
Author(s):  
Sarah L. Clark ◽  
Paula T. Hammond
Keyword(s):  
Multilayer Deposition ◽  
Secondary Interactions

Experiments and Molecular Simulations to Study the Role of Coadsorption of Oil in Corrosion Inhibitor Films in Improving Corrosion Mitigation

CORROSION ◽  
10.5006/3606 ◽  
2020 ◽  
Vol 76 (11) ◽  
Author(s):  
Xueying Ko ◽  
Juan Dominguez Olivo ◽  
Bruce Brown ◽  
Srdjan Nešić ◽  
Sumit Sharma
Keyword(s):  
Aqueous Solution ◽  
Corrosion Inhibitor ◽  
Metal Surfaces ◽  
Laboratory Experiments ◽  
Field Experience ◽  
Molecular Simulations ◽  
Self Assembled Monolayer ◽  
Polar Head ◽  
Self Assembled

While both field experience and laboratory experiments have shown that the efficiency of adsorbed corrosion inhibitor films improves upon exposure of the aqueous solution to a hydrocarbon phase, a credible explanation of these results is lacking. Using a combination of experiments and molecular simulations, this study examines how exposure to oil molecules affects the nature of adsorbed corrosion inhibitor films on metal surfaces. It is found that oil molecules get coadsorbed in the corrosion inhibitor films, making them more hydrophobic, structurally more ordered, and well packed. Corrosion inhibitor molecules with a bulky polar head adsorb in nonplanar, cylinder-like morphologies. Coadsorption of oil molecules changes the morphology of these films to a planar self-assembled monolayer.

Amplified photo-responses in sequentially polymerized azobenzene-containing polymer networks: the role of isomer interconnection

2020 ◽  
Vol 11 (12) ◽  
pp. 1998-2005
Author(s):  
Chenzhe Li ◽  
Hyunsu Kim ◽  
Jongwon An ◽  
Maenghyo Cho
Keyword(s):  
Polymer Networks

Sequentially polymerized azobenzene-containing polymer networks with isomer-interconnected features can greatly enhance photo-actuation responses.

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