Reactive force field for electrophilic substitution at an aromatic system in twin polymerization

Schönfelder, Thomas; Friedrich, Joachim; Prehl, Janett; Seeger, Steffen; Spange, Stefan; Hoffmann, Karl Heinz

doi:10.1016/j.chemphys.2014.06.003

Cited by 13 publications

(18 citation statements)

References 41 publications

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“…These ab initio results have then been utilized to establish an appropriate reactive molecular dynamics (RMD) simulation model for twin polymerization [40] based on the reactive force field ReaxFF [41] developed by van Duin et al This approach is applied to simulate the complete structure formation process of the twin polymerization at an atomic level for large systems. It was possible to model the basic reaction steps as obtained from quantum chemical calculations [38,39] for small systems.…”

Section: Introductionmentioning

confidence: 99%

Quantum chemical investigation of the counter anion in the acid catalyzed initiation of 2,2′-spirobi[4H-1,3,2-benzodioxasiline] polymerization

Tchernook

Prehl

Friedrich

2015

Polymer

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Section: Introductionmentioning

confidence: 99%

Quantum chemical investigation of the counter anion in the acid catalyzed initiation of 2,2′-spirobi[4H-1,3,2-benzodioxasiline] polymerization

Tchernook

Prehl

Friedrich

2015

Polymer

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“…[29][30][31] It was found that the fi rst step is an opening of the 1,3,2-dioxasiline ring due to the addition of a proton at the oxygen atom of the oxymethylene group (Scheme 11 ). A consecutive electrophilic substitution reaction of the so generated CH 2 + -moiety with unreacted 2 leads to the phenolic resin formation.…”

Section: The Ideal Twin Polymerization Of 22′-spirobi[4 H -132-benmentioning

confidence: 99%

Twin Polymerization—a New Principle for Hybrid Material Synthesis

Ebert

Seifert

Spange

2015

Macromol. Rapid Commun.

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104

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Twin polymerization is a novel modular approach for the synthesis of hybrid materials. Using this strategy two distinct polymers of either inorganic or organic nature are produced from a single source monomer in a mechanistically coupled process. Twin polymerization is an elegant way for producing nanostructured organic-inorganic hybrid materials of composition and morphology on demand. The main objective of this Review is the explanation of the principle of various twin polymerization processes and their appropriate terminologies. Different types of twin polymerization are classified with respect to the underlying processes as described in individual examples, demonstrating its potential in material synthesis. Prospects of the synthetic methodology of twin polymerization are demonstrated for different molecular structures of twin monomers and the resulting hybrid materials. A comparison with other scenarios for the synthesis of two different polymers within one procedure is included.

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“…Tetrabutylphosphonium glycinate/CO 2 glycinate/CO2 mixtures were also investigated by van Duin [13]. A new force field was derived for Pt-O systems by Fantauzzi et al [14], and an organic mechanistic study was carried out on polymerization by Schoenfelder [15]. Adaptive accelerated RMD on hydrogen was published by Goddard et al [16], and an implementation of RMD on GPU's was developed by Kylasa et al [17].…”

Section: Introductionmentioning

confidence: 99%

Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins

et al. 2019

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The thermal decomposition of polyphenolic resins was studied by reactive molecular dynamics (RMD) simulation at elevated temperatures. Atomistic models of the polyphenolic resins to be used in the RMD were constructed using an automatic method which calls routines from the software package Materials Studio. In order to validate the models, simulated densities and heat capacities were compared with experimental values. The most suitable combination of force field and thermostat for this system was the Forcite force field with the Nosé-Hoover thermostat, which gave values of heat capacity closest to those of the experimental values. Simulated densities approached a final density of 1.05-1.08 g/cm 3 which compared favorably with the experimental values of 1.16-1.21 g/cm 3 for phenol-formaldehyde resins. The RMD calculations were run using LAMMPS software at temperatures of 1250 K and 3000 K using the ReaxFF force field and employing an in-house routine for removal of products of condensation. The species produced during RMD correlated with those found experimentally for polyphenolic systems and rearrangements to form cyclopropane moieties were observed. At the end of the RMD simulations a glassy carbon char resulted. mixtures were also investigated by van Duin [13]. A new force field was derived for Pt-O systems by Fantauzzi et al. [14], and an organic mechanistic study was carried out on polymerization by Schoenfelder [15]. Adaptive accelerated RMD on hydrogen was published by Goddard et al. [16], and an implementation of RMD on GPU's was developed by Kylasa et al. [17]. The second generation of RMD methods were reviewed by Farah et al. in 2012 [18], which used empirical reactive force fields to generate the new species. Recently, a transferable reactive force field was developed by Xiao, Shi, Hao, Liao, Zhang, and Chen for phosphorous and hydrogen which showed a distinct improvement in predicting the mechanical properties of pristine-and defect-laden black phosphorous [19]. In this study we concentrate on phenol-formaldehyde resins (PFRs), also known as phenolic resins, which are a subclass of synthetically derived thermosetting polymers obtained from a reaction of phenol with formaldehyde ( Figure 1).

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Reactive force field for electrophilic substitution at an aromatic system in twin polymerization

Cited by 13 publications

References 41 publications

Quantum chemical investigation of the counter anion in the acid catalyzed initiation of 2,2′-spirobi[4H-1,3,2-benzodioxasiline] polymerization

Quantum chemical investigation of the counter anion in the acid catalyzed initiation of 2,2′-spirobi[4H-1,3,2-benzodioxasiline] polymerization

Twin Polymerization—a New Principle for Hybrid Material Synthesis

Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins

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