Effect of Electrostatic Interactions on the Interfacial Energy between Thermoplastic Polymers and Graphene Oxide: A Molecular Dynamics Study

Morita, Mayu; Oya, Yutaka; Kato, Nobuhiko; Mori, Kazuki; Koyanagi, Jun

doi:10.3390/polym14132579

Cited by 10 publications

(3 citation statements)

References 52 publications

(67 reference statements)

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“…However, the second peak of g(r) TIP3−Salt be clearly seen, whereas the g(r) TIP3−FAs show the opposite behavior. The second peak of RDF between choline chloride and water molecules confirms the long-range electrostatic interactions in the binary systems 23 . The first and second solvation shells of RDF between THY molecules are clearly observed at 2 and 3 Å that the RDF height decreased in the presence of FAs with the shorter chain length acids.…”

Section: Radial Distribution Functionsmentioning

confidence: 53%

A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions

Barani Pour,

Jahanbin Sardroodi,

Rastkar Ebrahimzadeh

et al. 2024

Sci Rep

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In this work, intermolecular interactions among the species of fatty acids-based DESs with different hydrogen bond acceptors (HBA) in the adjacent water have been investigated using molecular dynamics (MD) simulation. The results of this work provide deep insights into understanding the water stability of the DESs based on thymol and the eutectic mixtures of choline chloride and fatty acids at a temperature of 353.15 K and atmospheric pressure. Stability, hydrogen bond occupancy analysis, and the distribution of the HBA and HBD around each other were attributed to the alkyl chain length of FAs and the type of HBA. Assessed structural properties include the combined distribution functions (CDFs), the radial distribution functions (RDFs), the angular distribution functions (ADFs), and the Hydrogen bonding network between species and Spatial distribution functions (SDF). The reported results show the remarkable role of the strength of the hydrogen bond between THY molecules and fatty acids on the stability of DES in water. The transport properties of molecules in water–eutectic mixtures were analyzed by using the mean square displacement (MSD) of the centers of mass of the species, self-diffusion coefficients, vector reorientation dynamics (VRD) of bonds and the velocity autocorrelation function (VACF) for the center of the mass of species.

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Section: Radial Distribution Functionsmentioning

confidence: 53%

A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions

Barani Pour,

Jahanbin Sardroodi,

Rastkar Ebrahimzadeh

et al. 2024

Sci Rep

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“…Although MD simulation has been applied for polymers [12][13][14][15], reinforcements [16,17], and their composites [18][19][20][21][22][23][24][25][26][27][28][29][30], many studies have been limited to analyzing mechanical properties near equilibrium states, such as Young's modulus, density, and glass transition temperature. This is because MD simulations traditionally assume that the topology of the individual molecules does not change over time (such an MD method is hereafter referred to as classical MD), leading to difficulty in reproducing the damage associated with covalent bond dissociation.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Cumulative Microscopic Damage in a Thermosetting Polymer under Cyclic Loading

Yamada,

Morita,

Takamura

et al. 2024

Polymers

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To develop durable composite materials, it is crucial to elucidate the correlation between nanoscale damage in thermosetting resins and the degradation of their mechanical properties. This study aims to investigate this correlation by performing cyclic loading tests on the cross-linked structure of diglycidyl ether bisphenol A (DGEBA) and 4,4′-diaminodiphenyl sulfone (44-DDS) using all-atom molecular dynamics (MD) simulations. To accurately represent the nanoscale damage in MD simulations, a bond dissociation algorithm based on interatomic distance criteria is applied, and three characteristics are used to quantify the microscopic damage: stress–strain curves, entropy generation, and the formation of voids. As a result, the number of covalent bond dissociations increases with both the cyclic loading and its amplitude, resulting in higher entropy generation and void formation, causing the material to exhibit inelastic behavior. Furthermore, our findings indicate the occurrence of a microscopic degradation process in the cross-linked polymer: Initially, covalent bonds align with the direction of the applied load. Subsequently, tensioned covalent bonds sequentially break, resulting in significant void formation. Consequently, the stress–strain curves exhibit nonlinear and inelastic behavior. Although our MD simulations employ straightforward criteria for covalent bond dissociation, they unveil a distinct correlation between the number of bond dissociations and microscale damage. Enhancing the algorithm holds promise for yielding more precise predictions of material degradation processes.

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“…This study investigates the time evolutions of covalent bond dissociation and fracture behavior of a thermosetting polymer based on molecular dynamics (MD) simulation, which is essential for elucidating microscopic damage mechanisms of matrix crack and transverse crack in CFRPs. MD simulation has been applied to polymers [ 7 , 8 , 9 , 10 ], reinforcements [ 11 , 12 ], and their composites [ 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 ], which have quantitatively reproduced thermomechanical properties near equilibrium state such as density, Young’s modulus, and glass transition temperature. Characteristics in the higher-strain region, where covalent bond dissociation is involved, remain challenging to simulate.…”

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Simulation for Thermal Activation Process in Covalent Bond Dissociation of a Crosslinked Thermosetting Polymer

Yamada

Oya

Kato³

et al. 2023

Molecules

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A novel algorithm for covalent bond dissociation is developed to accurately predict fracture behavior of thermosetting polymers via molecular dynamics simulation. This algorithm is based on the Monte Carlo method that considers the difference in local strain and bond-dissociation energies to reproduce a thermally activated process in a covalent bond dissociation. This study demonstrates the effectiveness of this algorithm in predicting the stress–strain relationship of fully crosslinked thermosetting polymers under uniaxial tensile conditions. Our results indicate that the bond-dissociation energy plays an important role in reproducing the brittle fracture behavior of a thermosetting polymer by affecting the number of covalent bonds that are dissociated simultaneously.

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Effect of Electrostatic Interactions on the Interfacial Energy between Thermoplastic Polymers and Graphene Oxide: A Molecular Dynamics Study

Cited by 10 publications

References 52 publications

A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions

A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions

Molecular Dynamics Simulation of Cumulative Microscopic Damage in a Thermosetting Polymer under Cyclic Loading

A Molecular Dynamics Simulation for Thermal Activation Process in Covalent Bond Dissociation of a Crosslinked Thermosetting Polymer

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