Related Experiment Video
Updated: Jan 29, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Understanding Free Volume Characteristics of Ethylene-Propylene-Diene Monomer (EPDM) through Molecular Dynamics
Yajian Wang1, Yuyou Yang2, Mingjiang Tao3
1School of Engineering and Technology, China University of Geosciences (Beijing), 29 Xueyuan Road, Haidian District, Beijing 100083, China. yaron9@live.com.
Abstract:
Understanding the underlying processes associated with the viscoelasticity performance of ethylene-propylene-diene monomer (EPDM) during its service life is essential for assessing and predicting its waterproofing performance in underground infrastructure. The viscoelasticity of the polymer is closely related to its free volume, and both of these properties depend on multiple factors, such as temperature, stress magnitude, and strain level. To explore the fundamental viscoelastic behavior of EPDM using free volume as a proxy for viscoelasticity, this article investigates the influence of temperature, stress magnitude, and strain level, as well as their combined effect, on the free volume through molecular dynamics (MD) simulations. An EPDM cross-linked molecular model was built and verified by comparing the simulation values of glass transition temperature, mechanical properties, and gas diffusivity with the experimental results reported in the literature. Then, the dependence of EPDM's fractional free volume on temperature, strain, and their combined effect was investigated via MD simulations, on the basis of which the applicability of various superposition principles was also evaluated.
More Related Videos
15:05Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
Published on: May 20, 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
Diels–Alder Reaction: Characteristics of Dienes
Characteristics of the diene
Conformation
The simplest example of a diene is 1,3-butadiene, an acyclic conjugated π system. At room temperature, the molecule exists as a mixture of s-cis and s-trans conformers by virtue of rotation around the carbon–carbon single bond. Although the s-trans isomer is more stable,...
Understanding the Self
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Molecular Models
Characteristics of Life
Structure of Conjugated Dienes
Conjugated dienes are compounds characterized by the presence of alternating double and single bonds. In a conjugated system like 1,3-butadiene, the unhybridized 2p orbital on each carbon overlaps continuously, allowing the π electrons to be delocalized across the entire molecule. In contrast, this type of overlap does not occur in cumulated and isolated dienes, such as 2,3-pentadiene and 1,4-pentadiene, respectively. Instead, the π electrons remain localized between the double...