Macroporous Cross-Linked Poly(dicyclopentadiene)

Martina, Alberto Della; Hilborn, Jöns; Mühlebach, Andreas

doi:10.1021/ma990953l

Cited by 31 publications

(30 citation statements)

References 47 publications

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“…Both rings are subject to ringopening methathesis polymerization (ROMP), which is invoked by a catalyst, e.g., the transition metal complex Ru(arene)Cl 2 (PCy 3 ). 2,3 The MD simulations using our reactive force field, 4,5 reproduce both ring opening mechanisms. Our simulations show that because the hexagonal ring is subject to significant strain, it is considerably more reactive and hence, the polymerization initially leads to linear chains.…”

Section: Accomplishment In Atomic-scale Simulationsmentioning

confidence: 96%

Multiscale Modeling for the Design of Autonomic Healing Structural Composite Materials (MEANS)

Kieffer¹

2006

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Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing this collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden to Department of Defense, Washington Headquarters Services, Directorate for Information Operations and Reports (0704-0188), 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. REPORT DATE (DD-MM-YYYY) SPONSORING / MONITORING AGENCY NAME(S) AND ADDRESS(ES) 10. SPONSOR/MONITOR'S ACRONYM(S)AF Office of Scientific Researc 801 N. Randolph St., Rm. 732 SPONSOR/MONITOR'S REPORTArlington, VA 22203 NUMBER(S) AFRL-SR-AR-TR-07-0024 DISTRIBUTION / AVAILABILITY STATEMENTDistribution A: Approved for Public Release SUPPLEMENTARY NOTES ABSTRACTWe developed a suite of molecular-scale simulation tools, which includes all-atom MD simulations and coarse-graining procedures to interface with CVFE calculations at the continuum level. Polymerization reaction mechanisms and rates are identified in all-atom simulations. A first coarse-graining procedure consists of eliminating atoms that are unimportant for the mechanical properties of the structure. In a second coarse-graining procedure representation of monomers is simplified to spherically symmetric particles. This allows one to generate large-scale realistic polymer networks and predict the mechanical properties of polymer structures with specific chemistries. This computational approach was validated by studying polymerization of DCPD under strain. Conclusions are: (i) the numerical acceleration of the reaction and transport processes does not alter the network structure; (ii) the mechanical properties are independent of the catalyst concentration and reaction rates; (iii) reproducing the underlying reaction mechanisms correctly at the molecular level is essential to generating realistic network structures and predicting materials properties. SUBJECT TERMS Executive SummaryThis MEANS initiative research project consists of a collaborative effort between students, postdocs, and faculty at the University of Illinois and at the University of Michigan. The work involves the integration of length and time scale spanning computational methods of investigation into a suite of design tools for materials optimization. Concurrent experimental measurements serve to motivate and validate the simulation approaches. Specifically, the challenges posed by the design of autonomously healing polymer matrix composites 1 were chosen as the test case for the development of th...

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Section: Accomplishment In Atomic-scale Simulationsmentioning

confidence: 96%

Multiscale Modeling for the Design of Autonomic Healing Structural Composite Materials (MEANS)

Kieffer¹

2006

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“…Therefore, the gradient porosity materials will be compared with an expected density estimated as follows. Using density results obtained earlier with bulk samples of fixed 2-propanol concentration, 21 a theoretical porosity gradient can be deduced from the calculated 2-propanol concentration gradient Fig. 2.…”

Section: B Density Of the Gradient Rodmentioning

confidence: 99%

“…The commonly accepted generic phase diagram of chemically induced phase separation for this system 21 suggests that, with equilibrium conditions, spinodal decomposition should occur for at least one composition. Spinodal decomposition is a phase separation mechanism that does not proceed via nucleation and growth and, thus, does not have to overcome a nucleation energy to start.…”

Section: Microstructure Of the Gradient Rodmentioning

confidence: 99%

“…21 This technique consists of mixing a polymerizable monomer with a nonreacting liquid substance, which can be a low molecular weight liquid, a polymer, etc. The enthalpic and entropic changes of the system due to the polymerization of the monomer induce a change in solubility.…”

Section: Introductionmentioning

confidence: 99%

“…This allows the preparation of materials with closed porosity for low initial porogen concentrations and up to 80% open porosity for high porogen concentrations. 21 Thus, by creation of a gradient in porogen concentration in the initial mixture, a full range of porosities can be envisaged in a single sample.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Gradient porosity poly(dicyclopentadiene)

Martina

Hilborn

2001

J. Mater. Res.

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This article describes the preparation of gradient porosity thermoset polymers. The technique used is based on polymerizing a solution of cross-linkable dicyclopentadiene and 2-propanol. The forming polymer being insoluble in 2-propanol, phase separation occurs. Subsequent drying of the 2-propanol gives porosities up to 80%. An apparatus was built to produce a gradient in 2-propanol concentration in a flask, resulting in polymerized gradient porosity rods. The resulting materials have been characterized by scanning electron microscopy (SEM) and density measurements. A mathematical model which allows prediction of the gradient produced is also presented.

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Porous Polymers and Resins

Hentze

Antonietti

2002

Handbook of Porous Solids

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Macroporous Cross-Linked Poly(dicyclopentadiene)

Cited by 31 publications

References 47 publications

Multiscale Modeling for the Design of Autonomic Healing Structural Composite Materials (MEANS)

Multiscale Modeling for the Design of Autonomic Healing Structural Composite Materials (MEANS)

Gradient porosity poly(dicyclopentadiene)

Porous Polymers and Resins

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