Related Experiment Video
Updated: Feb 28, 2026

Disentangling High Strength Copolymer Aramid Fibers to Enable the Determination of Their Mechanical Properties
Published on: September 1, 2018
Weight-Averaged Anharmonic Vibrational Analysis of Hydration Structures of Polyamide 6
Bo Thomsen1, Tomonori Kawakami2, Isamu Shigemoto2
1Theoretical Molecular Science Laboratory, RIKEN , 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
Abstract:
Structures of polyamide 6 are investigated for different hydration levels using molecular dynamics (MD) simulations and quantum vibrational calculations. The MD simulations have shown that hydration leads to an increase in the diffusion coefficient, accompanied by a growth of water clusters in the polymer. The IR difference spectra upon hydration are calculated using a weight-averaged method incorporating anharmonicity of the potential energy surface. The predicted IR difference spectrum for the amide A band is in quantitative agreement with the experiment [ Iwamoto , R. ; Murase , H. J. Polym. Sci., Part B: Polym. Phys. 2003 , 41 , 1722 - 1729 ]. The proposed method, combined with experimental IR difference spectra, makes it feasible to elucidate the atomistic structure of hydrated polymer materials.
More Related Videos
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
Polymers: Defining Molecular Weight
The number average molecular weight (Mn) is the summation of the number...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
Polymers: Molecular Weight Distribution
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Molecular Weight of Step-Growth Polymers
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...