Simulation of vibrational spectra of polymers by molecular dynamics calculations

Dumont, Denis; Henssge, Eckart; Fischer, Dieter; Bougeard, D.

doi:10.1002/mats.1998.040070310

Cited by 2 publications

(4 citation statements)

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“…16,28,30,36 For polymeric materials, only a few studies have focused on computing the Raman spectra of crystals and uses rather small molecular systems. 22 The bond polarizability model is intuitively appealing because polarization in an external field ultimately results from the perturbation of electron wave functions. The electrons most easily perturbed are those most loosely held, which are the valence electrons that form chemical bonds.…”

Section: ■ Bond Polarizability Modelmentioning

confidence: 99%

“…30−32 Values for bond polarizability constants can be obtained either by fitting to experimental Raman peak intensities of molecules containing the bonds of interest 16 or by fitting molecular polarizabilities computed using DFT. 30 The bond polarizability model has been used successfully to represent the molecular polarizability of hydrocarbons, 16,21,22,33 small molecules, 30 and silica polymorphs. 34,35 In our work, we will use the bond polarizability model to compute the Ramanactivity of molecular vibrations in condensed phases.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In developing this method, we will simulate the Raman spectra of various condensed phases of PE and n-alkanes and compare our results with published experimental data. Some previous efforts have been made to simulate Raman spectra of PE crystals 21,22 and alkane liquids. 33 However, there has been no comprehensive simulation study of the effect of phase structure on Raman vibrational signatures.…”

Section: ■ Introductionmentioning

confidence: 99%

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Predicting Raman Spectra of Condensed Polymer Phases from MD Simulations

Chen

Milner

2017

Macromolecules

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Raman spectroscopy is useful for probing conformational disorder and detecting rotator phases in nalkanes and polyethylene. Raman spectra do not give direct information about molecular conformations or phase structure, which are inferred from spectral signatures of previously identified phases. Here, we use molecular dynamics simulations to model polymer systems and predict their Raman spectra, so spectral and structural information can be obtained at once. Central to our method is the bond polarizability model, which represents molecular polarizability as a sum of individual bond contributions. We use two approaches for generating the Raman spectrum. First is normal-mode analysis, useful for identifying Raman modes in ordered phases. More generally, we compute the time-dependent polarizability and Raman spectra directly from simulation trajectories. Our results capture the main features of experimental spectra for crystalline, rotator, and melt phases of polyethylene.

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Section: ■ Bond Polarizability Modelmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Predicting Raman Spectra of Condensed Polymer Phases from MD Simulations

Chen

Milner

2017

Macromolecules

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“…The MD even enables modeling of disordered systems. The forgoing techniques have been widely used in a variety of systems [21][22][23][24][25][26][27][28][29].…”

Section: Introductionmentioning

confidence: 99%

Conformational symmetry and vibrational dynamics of polymers

Tandon

Kumar

Gupta

et al. 2009

Pure and Applied Chemistry

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Polymers are an important class of materials, and their conformation dictates their dynamical, thermodynamical, and hydrodynamical behavior. Several spectroscopic and other techniques have been employed to characterize their conformation. However, little use has been made of group-theoretical techniques except in the classification of symmetry species. In the present review, an attempt has been made to correlate normal modes and their dispersion profiles with the conformation of the polymeric systems. This has been attempted in the case of 2-, 3-, 4-fold and α-helical polymers.

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Simulation of vibrational spectra of polymers by molecular dynamics calculations

Cited by 2 publications

References 0 publications

Predicting Raman Spectra of Condensed Polymer Phases from MD Simulations

Predicting Raman Spectra of Condensed Polymer Phases from MD Simulations

Conformational symmetry and vibrational dynamics of polymers

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