An atomistic model of the amorphous glassy polycarbonate of 4,4-isopropylidenediphenol

Hutnik, M.; Gentile, Frank T.; Ludovice, Peter J.; Suter, Ulrich W.; Argon, A. S.

doi:10.1021/ma00022a011

Cited by 74 publications

(58 citation statements)

References 6 publications

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“…A notable example of this approach is provided by the work of Argon, Suter, and co-workers, who in the early 1990s studied extensively the elementary side group motions that allow polymeric glasses, including polycarbonate, polypropylene, and polystyrene, to relax when subject to various stresses. [8][9][10] One of the challenges facing studies of elastic and plastic response is extracting the mechanical properties from a molecular simulation. The elastic moduli can be defined as the slope of a strain-stress curve ( Figure 1) at small strains.…”

Section: Atomic-scale Modeling Of Local Elastic and Plastic Responsementioning

confidence: 99%

“…7 Recent results for more realistic, three-dimensional systems indicate that the main features of Figure 3 persist in a wide variety of amorphous systems, ranging from silica glasses to polymeric glasses. 8,9,13,15,16 What is not known is whether the organization of the non-affine field is related to underlying structural features (local particle arrangements and interactions), and whether the length scales associated with the nonaffine field in the elastic or plastic regimes are related to the thermophysical properties of the material (e.g., the moduli and the rate of relaxation with temperature or fragility of the glass).…”

Section: Atomic-scale Modeling Of Local Elastic and Plastic Responsementioning

confidence: 99%

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Modeling Deformation and Flow of Disordered Materials

Barrat¹,

Pablo²

2007

MRS Bull.

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Disordered, glassy materials are arguably one of the least understood states of condensed matter. Yet, they are ubiquitous in everyday life (polymers, "soft" glasses such as toothpaste, various emulsions, pastes, and foams) and in demanding applications (metallic glasses). Much of what is known about this important class of materials has been the result of truly concerted experimental and molecular modeling efforts. It is now generally accepted that amorphous materials exhibit dynamic and mechanical heterogeneities, but efforts to incorporate these into truly multiscale modeling approaches have been limited. This article describes the current state of affairs, along with many of the challenges that must be met to arrive at a fundamental understanding of amorphous materials and their response to external stresses.

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Section: Atomic-scale Modeling Of Local Elastic and Plastic Responsementioning

confidence: 99%

Section: Atomic-scale Modeling Of Local Elastic and Plastic Responsementioning

confidence: 99%

Modeling Deformation and Flow of Disordered Materials

Barrat¹,

Pablo²

2007

MRS Bull.

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“…The crystal structure of the cyclic tetramer has also been described (23), showing two distinct types of aromatic conformations about the carbonyl. Several mathematical (26) and physical (27) methods have been used to analyze the conformational features of BPA polycarbonate. Estimations of the energy differences between conformations have been investigated by a variety of techniques, including ab initio calculations (28), nmr spectroscopy (29), and infrared (ir) spectroscopy (30).…”

Section: Structure and Crystallinitymentioning

confidence: 99%

Polycarbonates

Brunelle¹

2001

Kirk-Othmer Encyclopedia of Chemical Technology

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Polycarbonates are an unusual and extremely useful class of polymers. The vast majority of polycarbonates are based on bisphenol A (BPA) and sold under the trade names Lexan, Makrolon, Calibre, and Panlite. BPA polycarbonates having high glass‐transition temperatures are widely regarded for optical clarity and exceptional impact resistance and ductility at room temperature and below. Other properties such as modulus, dielectric strength, or tensile strength are comparable to other amorphous thermoplastics at similar temperatures below their respective glass‐transition temperatures. Polycarbonates are prepared commercially by two processes: Schotten–Baumann reaction of phosgene and an aromatic diol in an amine‐catalyzed interfacial condensation reaction, or via base‐catalyzed transesterification of a bisphenol with a monomeric carbonate such as diphenyl carbonate. Important products are also based on polycarbonates in blends with other polymers, copolymers, branched resins, flame‐retardant compositions, foams, and other materials. Polycarbonate, produced globally, has been the object of research studies, owing to its widespread utility and unusual properties. This article summarizes the preparation, properties, and utility of polycarbonates.

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“…Based on these idealizations, utilizing known forms of torsional potentials and van der Waals interactions molecular structures of several glassy polymers have been obtained by static energy minimization techniques. These include polypropylene (PP) Suter, (1985, 1986a,b) (Ludovice and Suter, 1991), polycarbonate of bisphenol-A (PC) (Hutnik et al, 1991a). Figure 11.35 shows a typical fully dense configuration of glassy PC in the form of a single molecule of molecular weight of 4.53 kg/mole together with its many images reflected back into, and filling a cube with neriodic boundary conditions.…”

Section: Molecular Structure Modelsmentioning

confidence: 99%

Inelastic Deformation and Fracture of Glassy Solids

Argon¹

1991

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An atomistic model of the amorphous glassy polycarbonate of 4,4-isopropylidenediphenol

Cited by 74 publications

References 6 publications

Modeling Deformation and Flow of Disordered Materials

Modeling Deformation and Flow of Disordered Materials

Polycarbonates

Inelastic Deformation and Fracture of Glassy Solids

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