Glass Transition Temperatures of Polymers from Molecular Dynamics Simulations

Han, Jie; Gee, Richard H.; Boyd, Richard H.

doi:10.1021/ma00104a036

Cited by 286 publications

(259 citation statements)

References 5 publications

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“…Yet, molecular dynamics (MD) simulation method provides a proper means to study bulk polymer at molecular scale. Some researchers have applied it to study the glass transition temperature of polymers, such as polyethylene [8], polypropylene [9], polystyrene [9], poly(oxymethylene) [8], polysiloxane [10], polylactic acid [11], epoxy resin [12]. The results indicate a good agreement with experimental value.…”

mentioning

confidence: 59%

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Molecular dynamics simulation on glass transition temperature of isomeric polyimide

Li¹,

Liu²,

Qin³

et al. 2009

Express Polym. Lett.

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It is an abnormal phenomenon that glass transition temperature (Tg) of isomeric polyimide (PI) is higher than its corresponding symmetrical PI. To illustrate this phenomenon at the molecular scale, we applied molecular dynamics method to predict the Tg of PI, which were prepared based on 4,4’-oxydianiline (ODA) and 3,3’,4,4’-biphenyltetracarboxylic dianhydride (3,3’,4,4’-BPDA), and its isomeric system (2,2’,3,3’-BPDA-ODA). Simulation result is consistent with experimental value. Non-bond energy plays an important role in glass transition process, for it has an abrupt change near Tg. The higher free volume fraction of isomeric PI can provide the polymer with more space to obtain segmental motion. However, from the torsion angle distribution calculations, it is shown that the torsion angle of its biphenyl group is constrained. Furthermore, from mean square displacement and vector autocorrelation functions calculations, this group is observed to rotate against other groups in the glassy state, and increases the chain rigidity to a great extent. So the isomeric PI needs much more relaxation time for the segment motion. Therefore, the higher Tg of isomeric PI is mainly attributed to the chain rigidity for the time scale, not the free volume for the space scale

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confidence: 59%

“…In addition, previous studies demonstrate that simulated T g values are comparable with experimental one by simulating a single polymer chain [8][9][10]13]. So we can save a lot of computational resource in this way.…”

Section: Simulation Detailsmentioning

confidence: 74%

Molecular dynamics simulation on glass transition temperature of isomeric polyimide

Li¹,

Liu²,

Qin³

et al. 2009

Express Polym. Lett.

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“…A common approach to cope with this problem is the calculation of the solubility parameters according to Hildebrand or Hansen [9][10][11][12], which is standard in the development of polymer mixtures [13]. The use of highly developed force fields as the basis of any MD simulation software enables the calculation of solubility parameters with an accuracy comparable to those measured experimentally by inverse gas chromatography [14] and an increasing number of other statistical quantitative property relationship (SQPR) between simulated and experimental values are established [15][16][17][18].…”

Section: Introductionmentioning

confidence: 99%

“…Throughout the literature several approaches to determine the glass transition temperature of polymers via computer simulations are reported based on the change of various physical properties at T g . One common approach is to determine the kink in a graph of the specific volume v versus temperature T [14,19,[22][23][24][25][26][27] originating from the change of the thermal Other approaches also use the increase of the potential energy [23][24][25][26] at T g or the temperature dependence of the mean square displacement of polymer chains below and above T g [26,28]. Normally, all these methods lead to a good prediction of T g values for pure polymers.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations for drug dosage form development: thermal and solubility characteristics for hot-melt extrusion

Maus

Wagner

Kornherr³

et al. 2008

Molecular Simulation

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“…A number of studies have shown the ability of molecular dynamics to successfully reproduce the glass transition for amorphous polymers [8][9][10][11]. It is then reasonable to consider MD simulations to provide physical insight into the bulk modulus.…”

Section: Introductionmentioning

confidence: 99%

Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations

Diani

Fayolle

Pierre

2008

Molecular Simulation

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is an open access repository that collects the work of Arts et Métiers ParisTech researchers and makes it freely available over the web where possible. The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to be linearly dependent on temperature both above and below the glass transition respectively, and it dropped by a factor of about 2 while temperatures was risen above the glass transition. By monitoring the energy changes during volume contractions, it was observed that the bulk modulus arises mainly from the Van der Waals interactions. Nevertheless, the entropy contribution to the bulk modulus becomes significant above the glass transition. At a first order, the entropy part of the bulk modulus can be considered as independent on the temperature.

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Glass Transition Temperatures of Polymers from Molecular Dynamics Simulations

Cited by 286 publications

References 5 publications

Molecular dynamics simulation on glass transition temperature of isomeric polyimide

Molecular dynamics simulation on glass transition temperature of isomeric polyimide

Molecular dynamics simulations for drug dosage form development: thermal and solubility characteristics for hot-melt extrusion

Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations

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